| RET | RETINAL | | (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal | C20 H28 O | 284.436 | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C | 638015 | 0 | 49 | 0 | 49 | 0 | 41 |
| NAG | N-Acetylglucosamine | N-Acetyl-D-glucosamine | N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide | C8 H15 N O6 | 221.208 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 24139 | 0 | 30 | 5 | 30 | 0 | 170 |
| BMA | beta-D-mannopyranose | beta-D-mannose; D-mannose; mannose | (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | C6 H12 O6 | 180.156 | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O | 439680 | 0 | 24 | 5 | 24 | 0 | 45 |
| PLM | Palmitic Acid | Hexadecylic acid | hexadecanoic acid | C16 H32 O2 | 256.424 | CCCCCCCCCCCCCCCC(=O)O | 135369651 | 0 | 50 | 0 | 49 | 0 | 53 |
| MAN | alpha-D-mannopyranose | alpha-D-mannose; D-mannose; mannose | (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | C6 H12 O6 | 180.156 | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O | 185698 | 0 | 24 | 5 | 24 | 0 | 34 |
| CAU | (S)-carazolol | (S)-Carazolol | (2S)-1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol | C18 H22 N2 O2 | 298.379 | CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O | 13023332 | 0 | 44 | 1 | 46 | 15 | 10 |
| ACM | Acetamide | Acetamide | ethanamide | C2 H5 N O | 59.067 | CC(=O)N | 178 | 0 | 9 | 0 | 8 | 0 | 1 |
| P32 | 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile | 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile | 4-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-3H-indole-2-carbonitrile | C16 H21 N3 O2 | 287.357 | CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O | 46937143 | 0 | 42 | 1 | 43 | 6 | 7 |
| Y00 | DOBUTAMINE | | 4-[2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol | C18 H23 N O3 | 301.38 | C[C@H](CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O | 667531 | 0 | 45 | 1 | 46 | 12 | 4 |
| WHJ | Carmoterol | | 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one | C21 H24 N2 O4 | 368.426 | C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O | 86306667 | 0 | 51 | 2 | 53 | 12 | 1 |
| 5FW | ISOPRENALINE | | 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol | C11 H17 N O3 | 211.258 | CC(C)NC[C@@H](c1ccc(c(c1)O)O)O | 443372 | 0 | 32 | 1 | 32 | 6 | 7 |
| 68H | Levosalbutamol | (-)-Albuterol | 4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol | C13 H21 N O3 | 239.311 | CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O | 123600 | 0 | 38 | 1 | 38 | 6 | 3 |
| I32 | 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile | IODOCYANOPINDOLOL | 4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-3-iodanyl-1H-indole-2-carbonitrile | C16 H20 I N3 O2 | 413.253 | CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O | 52918356 | 0 | 42 | 1 | 43 | 10 | 1 |
| ADN | Adenosine | 9-beta-D-Ribofuranosidoadenine | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | C10 H13 N5 O4 | 267.241 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 60961 | 0 | 32 | 4 | 34 | 10 | 5 |
| NEC | N-Ethyl-5'-Carboxamido Adenosine | N-Ethyl-5'-Carboxamido Adenosine | (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide | C12 H16 N6 O4 | 308.293 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | 448222 | 0 | 38 | 4 | 40 | 10 | 4 |
| TIM | Timolol | (S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol | (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol | C13 H24 N4 O3 S | 316.42 | CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O | 33624 | 0 | 45 | 1 | 46 | 5 | 3 |
| ZMA | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol | 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-e][1,3,5]triazin-5-yl]amino]ethyl]phenol | C16 H15 N7 O2 | 337.336 | c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O | 176407 | 0 | 40 | 0 | 43 | 22 | 30 |
| JRZ | (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol | | (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol | C17 H27 N O2 | 277.402 | Cc1ccc(c2c1CCC2)OC[C@H]([C@H](C)NC(C)C)O | 5311179 | 0 | 47 | 2 | 48 | 6 | 2 |
| JSZ | ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate | | ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate | C18 H25 N O5 | 335.395 | CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C | 913103 | 0 | 49 | 1 | 50 | 10 | 1 |
| JTZ | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol | | (2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol | C15 H23 N O2 | 249.349 | CC(C)NC[C@@H](COc1ccccc1CC=C)O | 204665 | 0 | 41 | 1 | 41 | 6 | 5 |
| ITD | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate | | (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate | C21 H34 N4 S2 | 406.651 | CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C | 25147749 | 0 | 61 | 0 | 64 | 0 | 7 |
| ALN | 1-Naphthyl-L-alanine | - (S)-2-Amino-3-(naphthalen-1-yl)propanoic acid
- 1-Naphthyl-L-alanine
- L-beta-(1-Naphthyl)alanine
- Naphthalen-2-yl-3-alanine
| (2S)-2-amino-3-naphthalen-1-yl-propanoic acid | C13 H13 N O2 | 215.248 | c1ccc2c(c1)cccc2C[C@@H](C(=O)O)N | 6950503 | 0 | 29 | 1 | 30 | 11 | 1 |
| DPR | D-Proline | D-Proline | (2R)-pyrrolidine-2-carboxylic acid | C5 H9 N O2 | 115.13 | C1C[C@@H](NC1)C(=O)O | 6971012 | 0 | 17 | 1 | 17 | 0 | 1 |
| CIR | Citrulline | L-Citrulline | (2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid | C6 H13 N3 O3 | 175.186 | C(C[C@@H](C(=O)O)N)CNC(=O)N | 9750 | 0 | 25 | 1 | 24 | 0 | 1 |
| P0G | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one | | 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one | C21 H26 N2 O4 | 370.442 | Cc1ccccc1CC(C)(C)NC[C@@H](c2ccc(c3c2OCC(=O)N3)O)O | 49837874 | 0 | 53 | 1 | 55 | 12 | 7 |
| ETQ | Eticlopride | - Eticlopride
- Eticloprida
- Eticlopridum
- Eticlopride hydrochloride
| 5-chloro-3-ethyl-N-[[(1R,2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide | C17 H25 Cl N2 O3 | 340.845 | CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2CC)OC)Cl | 57267 | 0 | 48 | 1 | 49 | 6 | 1 |
| ERC | 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one | | 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethylamino]ethyl]-1H-quinolin-2-one | C23 H28 N2 O5 S | 444.544 | COc1cc(ccc1OCCCS)CCNC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O | 49835963 | 0 | 59 | 1 | 61 | 12 | 1 |
| UKA | UK-432097 | UK-432097 | 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide | C40 H47 N11 O6 | 777.871 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O | 9833519 | 0 | 104 | 4 | 110 | 28 | 4 |
| XAC | N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide | | N-(2-azanylethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanamide | C21 H28 N6 O4 | 428.485 | CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC | 5697 | 0 | 59 | 0 | 61 | 12 | 1 |
| CFF | Caffeine | 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion | 1,3,7-trimethylpurine-2,6-dione | C8 H10 N4 O2 | 194.191 | Cn1cnc2c1C(=O)N(C(=O)N2C)C | 2519 | 0 | 24 | 0 | 25 | 10 | 2 |
| D7V | Cidoxepin | - Cidoxepina
- (Z)-Doxepin
- Cidoxepin
- Cidoxepinum
- Cidoxepin hydrochloride
| (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine | C19 H21 N O | 279.376 | CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3 | 667468 | 0 | 42 | 0 | 44 | 12 | 1 |
| QNB | (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate | | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate | C21 H23 N O3 | 337.412 | c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC3CC4)O | 688566 | 0 | 48 | 1 | 51 | 12 | 2 |
| T4G | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | C16 H15 N5 | 277.324 | Cc1cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3 | 56844240 | 0 | 36 | 0 | 38 | 18 | 1 |
| T4E | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | | 4-(3-azanyl-5-phenyl-1,2,4-triazin-6-yl)-2-chloranyl-phenol | C15 H11 Cl N4 O | 298.727 | c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O | 135566609 | 0 | 32 | 0 | 34 | 18 | 4 |
| ML5 | {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid | | [(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid | C16 H27 N2 O4 P | 342.37 | CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N | 6857802 | 0 | 50 | 1 | 50 | 6 | 2 |
| VPX | Vorapaxar | [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-Fluorophényl)-2-pyridinyl]vinyl}-1-méthyl-3-oxododécahydronaphto[2,3-c]furan-6-yl]carbamate d'éthyle | ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate | C29 H33 F N2 O4 | 492.582 | CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc(cn4)c5cccc(c5)F)[C@H](OC3=O)C | 10077130 | 0 | 69 | 7 | 73 | 12 | 1 |
| NA | SODIUM ION | | sodium(+1) cation | Na | 22.99 | [Na+] | | 1 | 1 | 0 | 0 | 0 | 63 |
| XF5 | 4-(PIPERAZIN-1-YL)-1H-INDOLE | | 4-piperazin-1-yl-1H-indole | C12 H15 N3 | 201.268 | c1cc2c(cc[nH]2)c(c1)N3CCNCC3 | 594590 | 0 | 30 | 0 | 32 | 10 | 1 |
| 3WC | 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE | | 4-methyl-2-piperazin-1-yl-quinoline | C14 H17 N3 | 227.305 | Cc1cc(nc2c1cccc2)N3CCNCC3 | 598754 | 0 | 34 | 0 | 36 | 11 | 1 |
| G90 | 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile | BUCINDOLOL | 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile | C22 H25 N3 O2 | 363.453 | CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O | 12619631 | 0 | 52 | 1 | 54 | 16 | 1 |
| CVD | (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL | CARVEDILOL | (2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol | C24 H26 N2 O4 | 406.474 | COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O | 185395 | 0 | 56 | 1 | 59 | 21 | 2 |
| 0HK | Tiotropium | Tiotropium | n/a | C19 H22 N O4 S2 | 392.512 | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C | | 1 | 48 | 4 | 52 | 10 | 6 |
| JDC | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | | (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | C28 H39 N3 O3 | 465.628 | C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O | 9956146 | 0 | 73 | 4 | 76 | 12 | 3 |
| BF0 | methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate | beta-funaltrexamine, bound form | methyl 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-oxidanylidene-butanoate | C25 H32 N2 O6 | 456.531 | COC(=O)CCC(=O)N[C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O | 137348997 | 0 | 65 | 5 | 70 | 6 | 1 |
| 0NN | 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide | | (2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide | C27 H35 N3 O2 | 433.586 | c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4 | 10296561 | 0 | 67 | 1 | 71 | 12 | 1 |
| EJ4 | (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol | Naltrindole | n/a | C26 H26 N2 O3 | 414.496 | c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8 | 5497186 | 0 | 57 | 4 | 64 | 16 | 2 |
| 2GM | Dihydroergotamine | 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione | n/a | C33 H37 N5 O5 | 583.677 | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C | 10531 | 0 | 80 | 7 | 87 | 16 | 1 |
| ERM | Ergotamine | Ergotamine | n/a | C33 H35 N5 O5 | 581.661 | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C | 8223 | 0 | 78 | 6 | 85 | 16 | 6 |
| BOG | octyl beta-D-glucopyranoside | Beta-Octylglucoside; octyl beta-D-glucoside; octyl D-glucoside; octyl glucoside | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol | C14 H28 O6 | 292.369 | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 62852 | 0 | 48 | 5 | 48 | 0 | 4 |
| 1KS | Taladegib | Taladegib | 4-fluoranyl-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide | C26 H24 F4 N6 O | 512.502 | Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F | 49848070 | 0 | 61 | 0 | 65 | 22 | 2 |
| 1Q5 | 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine | | 3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine | C21 H30 N2 O | 326.476 | CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C | 9862166 | 0 | 54 | 0 | 55 | 12 | 2 |
| XQC | 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol | | 4-[(1R)-2-[[1-(4-hydroxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]benzene-1,2-diol | C18 H23 N O4 | 317.38 | CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O | 44328881 | 0 | 46 | 1 | 47 | 12 | 1 |
| ALE | Epinephrine | (−)-3,4-dihydroxy-α-((methylamino)methyl)benzyl alcohol | 4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol | C9 H13 N O3 | 183.204 | CNC[C@@H](c1ccc(c(c1)O)O)O | 5816 | 0 | 26 | 1 | 26 | 6 | 3 |
| MRV | Maraviroc | | 4,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide | C29 H41 F2 N5 O | 513.666 | Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C | | 0 | 78 | 3 | 82 | 11 | 1 |
| IXO | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium | Iperoxo | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-trimethyl-azanium | C10 H17 N2 O2 | 197.254 | C[N+](C)(C)CC#CCOC1=NOCC1 | 10104167 | 1 | 31 | 0 | 31 | 0 | 10 |
| 2CU | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide | LY2119620 positive allosteric modulator of M2/M4 receptor | 3-azanyl-5-chloranyl-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethoxy]thieno[2,3-b]pyridine-2-carboxamide | C19 H24 Cl N5 O3 S | 437.944 | Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N | 57664406 | 0 | 53 | 0 | 56 | 10 | 5 |
| SNT | (E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine | SANT-1 | 1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-[4-(phenylmethyl)piperazin-1-yl]methanimine | C23 H27 N5 | 373.494 | Cc1c(c(n(n1)c2ccccc2)C)/C=N/N3CCN(CC3)Cc4ccccc4 | 6878030 | 0 | 55 | 0 | 58 | 17 | 1 |
| AZJ | ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate | | ethyl 5-cyano-2-methyl-6-[4-[(phenylmethyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate | C23 H26 N4 O5 S | 470.541 | CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N | 23649325 | 0 | 59 | 0 | 61 | 12 | 1 |
| CY8 | Cyclopamine | (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol | C27 H41 N O2 | 411.62 | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 | 442972 | 0 | 71 | 10 | 76 | 0 | 2 |
| YCM | Cysteine-S-acetamide | CYSTEINE-S-ACETAMIDE | (2R)-2-amino-3-(2-amino-2-oxo-ethyl)sulfanyl-propanoic acid | C5 H10 N2 O3 S | 178.209 | C([C@@H](C(=O)O)N)SCC(=O)N | 36688842 | 0 | 21 | 1 | 20 | 0 | 19 |
| 2U8 | Mavoglurant | methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate | methyl (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-oxidanyl-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate | C19 H23 N O3 | 313.391 | Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O | 9926832 | 0 | 46 | 3 | 48 | 6 | 1 |
| FM9 | 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide | | 4-fluoranyl-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide | C18 H18 F N5 O S | 371.432 | CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(cc3)F | 16660135 | 0 | 44 | 0 | 46 | 17 | 1 |
| 2YB | Fasiglifam | Fasiglifam | 2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethanoic acid | C29 H32 O7 S | 524.625 | Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=O)C | 24857286 | 0 | 69 | 1 | 72 | 18 | 3 |
| 6AD | 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) | 2-methylthio-adenosine-5'-diphosphate | [(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate | C11 H17 N5 O10 P2 S | 473.293 | CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N | 121990 | 0 | 46 | 4 | 48 | 10 | 3 |
| 6AT | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) | 2-methylthio-adenosine-5'-triphosphate | [[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | C11 H18 N5 O13 P3 S | 553.273 | CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | 5310983 | 0 | 51 | 4 | 53 | 10 | 1 |
| A8T | 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol | | 2-[6-[4-[4-(phenylmethyl)phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol | C27 H29 N5 O | 439.552 | CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O | 24905375 | 0 | 62 | 0 | 66 | 23 | 1 |
| SG8 | 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide | | 3-chloranyl-4,7-bis(fluoranyl)-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide | C28 H26 Cl F2 N3 O S | 526.04 | CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl | | 0 | 62 | 0 | 66 | 22 | 1 |
| 35V | 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol | | 4-[(1R)-2-[2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethylamino]-1-oxidanyl-ethyl]benzene-1,2-diol | C19 H25 N O5 S | 379.471 | COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O | 76210628 | 0 | 51 | 1 | 52 | 12 | 1 |
| DI7 | 2,6-dimethyl-L-tyrosine | | (2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoic acid | C11 H15 N O3 | 209.242 | Cc1cc(cc(c1C[C@@H](C(=O)O)N)C)O | 124247 | 0 | 30 | 1 | 30 | 6 | 3 |
| DI8 | (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | | (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | C10 H11 N O2 | 177.2 | c1ccc2c(c1)C[C@H](NC2)C(=O)O | 2733226 | 0 | 24 | 1 | 25 | 6 | 2 |
| SUV | Suvorexant | suvorexant | [(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone | C23 H23 Cl N6 O2 | 450.921 | Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5 | 24965990 | 0 | 55 | 1 | 59 | 21 | 4 |
| 3C0 | Methscopolamine | (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane | n/a | C18 H24 N O4 | 318.387 | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C | | 1 | 47 | 5 | 50 | 6 | 4 |
| NGI | 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE | | 3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid | C23 H29 N7 O6 | 499.52 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O | 3086599 | 0 | 65 | 4 | 68 | 16 | 2 |
| BNG | B-nonylglucoside | Beta-NONYLGLUCOSIDE; nonyl beta-D-glucoside; nonyl D-glucoside; nonyl glucoside | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonoxy-oxane-3,4,5-triol | C15 H30 O6 | 306.395 | CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 155448 | 0 | 51 | 5 | 51 | 0 | 1 |
| BUR | 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea | | 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethyloxy)phenyl]urea | C23 H22 F3 N3 O3 | 445.434 | CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F | 11510579 | 0 | 54 | 0 | 56 | 18 | 1 |
| 2ID | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | | [(1R,2S,4S,5S)-4-[2-iodanyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate | C13 H18 I N5 O8 P2 | 561.163 | CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O | 44448831 | 0 | 47 | 4 | 50 | 10 | 1 |
| PCA | Pidolic acid | 5-L-oxoproline | (2S)-5-oxopyrrolidine-2-carboxylic acid | C5 H7 N O3 | 129.114 | C1CC(=O)N[C@@H]1C(=O)O | 7405 | 0 | 16 | 1 | 16 | 0 | 14 |
| ZD7 | 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one | | 5,7-diethyl-1-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-2-one | C26 H26 N6 O | 438.524 | CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5 | 4673492 | 0 | 59 | 0 | 63 | 23 | 1 |
| ON7 | {1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid | ONO9780307 | 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]ethanoic acid | C30 H35 N O7 | 521.601 | Cc1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC | 11785732 | 0 | 73 | 2 | 76 | 17 | 1 |
| ON9 | 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid | ONO-9910539 | 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethanoyl-3,5-dimethoxy-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]propanoic acid | C32 H37 N O8 | 563.638 | CC(=O)c1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC | 91799237 | 0 | 78 | 2 | 81 | 17 | 1 |
| ON3 | 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid | ONO-3080573 | 1-[4-[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propoxy]phenyl]cyclopropane-1-carboxylic acid | C31 H34 O7 | 518.597 | Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC | 91799238 | 0 | 72 | 2 | 76 | 18 | 1 |
| 4OT | [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone | | [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone | C24 H21 F N4 O2 S | 448.513 | Cc1nc(c(s1)c2ccccc2F)C(=O)N3CCC[C@H]3Cc4nnc(o4)c5ccccc5 | 10204153 | 0 | 53 | 1 | 57 | 22 | 1 |
| OLM | Olmesartan | - 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
- Olmesartan medoxomil
- 4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
- Olmesartan
| 5-(2-oxidanylpropan-2-yl)-2-propyl-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid | C24 H26 N6 O3 | 446.502 | CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O | 158781 | 0 | 59 | 0 | 62 | 22 | 1 |
| XTK | 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile | | 4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile | C17 H23 N3 O2 | 301.383 | Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O | 91885640 | 0 | 45 | 1 | 46 | 10 | 1 |
| VF1 | (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol | BU72 | n/a | C28 H32 N2 O2 | 428.566 | C[C@@]12C[C@@]34C=C[C@@]1([C@H]([C@@]35CCN([C@@H]4Cc6c5cc(cc6)O)C)N[C@@H]2c7ccccc7)OC | | 0 | 64 | 7 | 70 | 12 | 2 |
| 51D | 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | | 3-chloranyl-4-fluoranyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzenecarbonitrile | C14 H7 Cl F N5 | 299.69 | c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N | 86280685 | 0 | 28 | 0 | 30 | 17 | 1 |
| 51E | 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile | | 3-chloranyl-5-[6-(5-fluoranylpyridin-2-yl)pyrimidin-4-yl]benzenecarbonitrile | C16 H8 Cl F N4 | 310.713 | c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N | 86763358 | 0 | 30 | 0 | 32 | 18 | 1 |
| DGV | 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide | | (2R)-N-[3-[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]propyl]-1-(phenylmethyl)pyrrolidine-2-carboxamide | C26 H33 Cl2 N3 O | 474.466 | c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl | 25001412 | 0 | 65 | 1 | 68 | 12 | 1 |
| DGW | (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol | | (5S,7S)-7-[[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol | C24 H29 Cl2 N O | 418.399 | Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl | 10047612 | 0 | 57 | 2 | 60 | 12 | 1 |
| PE5 | 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 | 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL; POLYETHYLENE GLYCOL PEG400 | 2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol | C18 H38 O9 | 398.489 | CCOCCOCCOCCOCCOCCOCCOCCOCCO | 657096 | 0 | 65 | 0 | 64 | 0 | 1 |
| 6DY | 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | | 2-(furan-2-yl)-~{N}5-[2-(4-phenylpiperidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | C21 H24 N8 O | 404.468 | c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N | 86302363 | 0 | 54 | 0 | 58 | 21 | 1 |
| 6DZ | 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | | 2-(furan-2-yl)-~{N}5-[2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | C15 H21 N9 O | 343.387 | CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N | 121225598 | 0 | 46 | 0 | 49 | 15 | 1 |
| 6DX | 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | | 2-(furan-2-yl)-~{N}5-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | C21 H25 N9 O | 419.483 | c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N | 44394688 | 0 | 56 | 0 | 60 | 21 | 1 |
| 6DV | N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | | ~{N}5-[2-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine | C20 H21 F2 N9 O | 441.437 | c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F | 44394716 | 0 | 53 | 0 | 57 | 21 | 1 |
| 6XQ | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid | | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid | C38 H45 N3 O5 | 623.781 | Cc1cccc(n1)N(CC(C)(C)C)C(=O)c2ccc(cc2N3CCC(CC3)c4cc5ccc(cc5o4)[C@@H](CC(=O)O)C6CC6)OC | 133053953 | 0 | 91 | 1 | 96 | 22 | 1 |
| CLR | Cholesterol | - Cholest-5-en-3beta-ol
- Cholesterin
- (3β,14β,17α)-cholest-5-en-3-ol
- Cholesterol
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | C27 H46 O | 386.654 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 5997 | 0 | 74 | 8 | 77 | 0 | 13 |
| VIS | Vismodegib | - Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)-
- 2-chloro-N-(4-chloro-3-pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
- Vismodegibum
- Vismodegib
- Vismodégib
| 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide | C19 H14 Cl2 N2 O3 S | 421.297 | CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl | 24776445 | 0 | 41 | 0 | 43 | 18 | 1 |
| 79K | Vercirnon | Vercirnon | 4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]benzenesulfonamide | C22 H21 Cl N2 O4 S | 444.931 | CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3)[O-])Cl | 10343454 | 0 | 51 | 0 | 53 | 18 | 1 |
| TEP | Theophylline | Theophylline sodium glycinate | 1,3-dimethyl-7H-purine-2,6-dione | C7 H8 N4 O2 | 180.164 | CN1c2c([nH]cn2)C(=O)N(C1=O)C | 2153 | 0 | 21 | 0 | 22 | 10 | 3 |
| 8JN | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione | | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione | C21 H28 N4 O3 | 384.472 | CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)/C=C/CO | | 0 | 56 | 2 | 60 | 5 | 1 |
| 8K8 | 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione | | 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione | C21 H30 N4 O3 | 386.488 | CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)CCCO | | 0 | 58 | 2 | 62 | 5 | 1 |
| 8TZ | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol | | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol | C13 H15 F N2 O | 234.269 | CCCc1cc(ccc1[C@@H](c2[nH]ccn2)O)F | 126961334 | 0 | 32 | 1 | 33 | 11 | 1 |
| 8UN | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide | | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide | C30 H27 Br N4 O3 | 571.464 | C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N | 126961335 | 0 | 65 | 1 | 70 | 22 | 1 |
| 9DK | 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid | | 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid | C10 H15 N3 O3 | 225.244 | CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O | 82821116 | 0 | 31 | 0 | 31 | 5 | 1 |
| 9DQ | (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid | | (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid | C4 H7 N5 O2 | 157.131 | C(c1[nH]nnn1)[C@@H](C(=O)O)N | 3246533 | 0 | 18 | 1 | 18 | 5 | 1 |
| 9DT | (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid | | (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid | C10 H12 F N O2 | 197.206 | C[C@](Cc1ccccc1F)(C(=O)O)N | 14605998 | 0 | 26 | 1 | 26 | 6 | 1 |
| 9DW | (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid | | (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid | C18 H21 N O3 | 299.364 | CCc1cc(ccc1c2ccc(cc2)C[C@@H](C(=O)O)N)OC | 67243038 | 0 | 43 | 1 | 44 | 12 | 1 |
| 9DZ | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide | | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide | C13 H20 N2 O | 220.311 | Cc1cc(cc(c1)CCC[C@@H](C(=O)N)N)C | 137348806 | 0 | 36 | 1 | 36 | 6 | 1 |
| 9P2 | 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine | | 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine | C36 H35 N3 O4 | 573.681 | CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7 | 10210160 | 0 | 78 | 0 | 84 | 29 | 3 |
| 9XT | Vipadenant | Vipadenant | 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine | C16 H15 N7 O | 321.337 | Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2 | 21874557 | 0 | 39 | 0 | 42 | 21 | 1 |
| 9XW | Tozadenant | Tozadenant | ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide | C19 H26 N4 O4 S | 406.499 | CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOCC4)OC)O | 11618368 | 0 | 54 | 0 | 57 | 10 | 1 |
| 9Y2 | 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide | | 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide | C16 H17 F2 N3 O2 S | 353.387 | CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2)F | 16122818 | 0 | 41 | 0 | 42 | 11 | 2 |
| 73R | (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one | | (3~{S})-1-[(1~{S},2~{R},4~{R})-4-[methyl(propan-2-yl)amino]-2-propyl-cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one | C26 H36 F3 N5 O | 491.592 | CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C | 68764898 | 0 | 71 | 4 | 74 | 11 | 1 |
| VT5 | (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one | | (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one | C18 H19 Cl F N O3 | 351.8 | CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O | 12093170 | 0 | 43 | 1 | 45 | 6 | 1 |
| 7AB | (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde | | (2~{E})-2-[(4~{E})-4-[(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]ethanal | C21 H28 O | 296.446 | CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C | 6438558 | 0 | 50 | 0 | 51 | 0 | 1 |
| ZDG | 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate | | 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate | C26 H25 Cl2 N5 O4 | 542.414 | Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-] | 46912833 | 0 | 62 | 0 | 65 | 17 | 1 |
| 7LD | Lysergic acid diethylamide | D-lysergic acid diethylamide | (6~{a}~{R},9~{R})-~{N},~{N}-diethyl-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide | C20 H25 N3 O | 323.432 | CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C | 5761 | 0 | 49 | 2 | 52 | 10 | 7 |
| MK6 | MK-8666 | MK-8666 | (2~{S},3~{S},4~{R})-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.0^{2,4}]deca-1(10),6,8-triene-3-carboxylic acid | C29 H31 N O6 S | 521.625 | Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)OCCCS(=O)(=O)C | 73051869 | 0 | 68 | 3 | 72 | 18 | 2 |
| 7OS | (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid | | (2~{S},3~{R})-3-cyclopropyl-3-[(2~{R})-2-[1-[(1~{S})-1-[5-fluoranyl-2-(trifluoromethyloxy)phenyl]ethyl]piperidin-4-yl]-3,4-dihydro-2~{H}-chromen-7-yl]-2-methyl-propanoic acid | C30 H35 F4 N O4 | 549.597 | C[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O | 127053597 | 0 | 74 | 4 | 78 | 12 | 1 |
| 7DY | Taranabant | Taranabant | ~{N}-[(2~{S},3~{S})-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxy-propanamide | C27 H25 Cl F3 N3 O2 | 515.955 | C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F | 11226090 | 0 | 61 | 2 | 63 | 18 | 1 |
| DU1 | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride | | 4-[3-[8-cyclohexyl-2,6-bis(oxidanylidene)-1-propyl-7~{H}-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride | C24 H30 F N5 O5 S | 519.589 | CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F | 10839674 | 0 | 66 | 0 | 69 | 11 | 1 |
| 8D1 | 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide | | 5-azanyl-~{N}-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-1,2,3-triazole-4-carboximidamide | C18 H20 N6 O | 336.391 | [H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3ccccc3OC | 124081196 | 0 | 45 | 0 | 47 | 17 | 1 |
| 8ES | N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide | | ~{N}-[2-ethyl-4-oxidanylidene-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-~{N}-(phenylmethyl)thiophene-2-carboxamide | C36 H29 N7 O2 S | 623.726 | CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7 | 15780052 | 0 | 75 | 0 | 81 | 34 | 2 |
| 8EM | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide | | ~{N}-(furan-2-ylmethyl)-~{N}-[4-oxidanylidene-2-propyl-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide | C37 H31 N7 O3 | 621.687 | CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7 | 126456406 | 0 | 78 | 0 | 84 | 34 | 1 |
| 89F | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine | Methiothepin; Metitepine | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine | C20 H24 N2 S2 | 356.548 | CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC | 7059581 | 0 | 48 | 1 | 51 | 12 | 3 |
| 836 | N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide | | ~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide | C26 H24 F3 N7 O3 | 539.509 | Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-] | 126970683 | 0 | 63 | 0 | 67 | 22 | 2 |
| HRG | L-homoarginine | N6-amidino-Lysine | (2S)-2-amino-6-carbamimidamido-hexanoic acid | C7 H16 N4 O2 | 188.228 | C(CCNC(=N)N)C[C@@H](C(=O)O)N | 9085 | 0 | 29 | 1 | 28 | 0 | 3 |
| ALC | 3-Cyclohexyl-L-alanine | - β-Cyclohexyl-alanine
- beta-Cyclohexyl-L-alanine
- 3-Cyclohexyl-L-alanine
- beta-Cyclohexyl-alanine
| (2S)-2-amino-3-cyclohexyl-propanoic acid | C9 H17 N O2 | 171.237 | C1CCC(CC1)C[C@@H](C(=O)O)N | 712421 | 0 | 29 | 1 | 29 | 0 | 3 |
| OIC | L-Octahydroindole-2-carboxylic acid | - L-Octahydroindole-2-carboxylic acid
- (2S,3aS,7aS)-2-Carboxyoctahydroindole
- Perindopril impurity A
- (2S,3aS,7aS)-Octahydroindole-2-carboxylic acid
| (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid | C9 H15 N O2 | 169.221 | C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)O | 7408452 | 0 | 27 | 3 | 28 | 0 | 1 |
| NLE | Norleucine | | (2S)-2-aminohexanoic acid | C6 H13 N O2 | 131.173 | CCCC[C@@H](C(=O)O)N | 6991974 | 0 | 22 | 1 | 21 | 0 | 12 |
| 200 | 4-CHLORO-L-PHENYLALANINE | | (2S)-2-amino-3-(4-chlorophenyl)propanoic acid | C9 H10 Cl N O2 | 199.634 | c1cc(ccc1C[C@@H](C(=O)O)N)Cl | 736190 | 0 | 23 | 1 | 23 | 6 | 1 |
| CSD | 3-sulfino-L-alanine | 3-Sulphino-L-alanine | (2R)-2-azanyl-3-[(S)-oxidanylsulfinyl]propanoic acid | C3 H7 N O4 S | 153.157 | C([C@@H](C(=O)O)N)[S@@](=O)O | 1549098 | 0 | 16 | 1 | 15 | 0 | 2 |
| 97Y | N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine | | 3-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic acid | C26 H28 F3 N5 O3 | 515.527 | CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C | 68178630 | 0 | 65 | 1 | 68 | 17 | 5 |
| 97V | 4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide | | 4-[[(4-cyclohexylphenyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)benzamide | C29 H31 N7 O4 S | 573.666 | CS(=O)(=O)c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5 | 23549991 | 0 | 72 | 0 | 76 | 23 | 3 |
| TPO | PHOSPHOTHREONINE | PHOSPHONOTHREONINE | (2S,3R)-2-amino-3-phosphonooxy-butanoic acid | C4 H10 N O6 P | 199.099 | C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O | 139055008 | 0 | 22 | 2 | 21 | 0 | 5 |
| SEP | Dexfosfoserine | PHOSPHONOSERINE | (2S)-2-amino-3-phosphonooxy-propanoic acid | C3 H8 N O6 P | 185.072 | C([C@@H](C(=O)O)N)OP(=O)(O)O | 68841 | 0 | 19 | 1 | 18 | 0 | 8 |
| AQD | Nemonapride | N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide | 5-chloranyl-2-methoxy-4-(methylamino)-~{N}-[(2~{R},3~{R})-2-methyl-1-(phenylmethyl)pyrrolidin-3-yl]benzamide | C21 H26 Cl N3 O2 | 387.903 | C[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl | 156333 | 0 | 53 | 2 | 55 | 12 | 2 |
| 7MA | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide | | ~{N}-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-~{N}-(pyridin-3-ylmethyl)ethanamide | C23 H26 N4 O4 S | 454.542 | CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C | 9981404 | 0 | 58 | 0 | 60 | 18 | 4 |
| 7Y9 | 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide | | 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide | C30 H30 N2 O3 | 466.571 | [H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(cc3)C(C)(C)c4ccc(cc4)O)/N | 9956189 | 0 | 65 | 0 | 68 | 24 | 1 |
| 8VS | 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide | | 4-[(2~{S})-3-[[(2~{S})-3-(3-bromophenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{R})-2-cyclohexyl-2-phenyl-ethanoyl]amino]-3-oxidanylidene-propyl]benzamide | C34 H39 Br N4 O4 | 647.602 | CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4 | 129318963 | 0 | 82 | 3 | 85 | 18 | 1 |
| K87 | 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide | | 3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide | C36 H38 N6 O6 S | 682.789 | Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC)C | 9810112 | 0 | 87 | 0 | 91 | 30 | 1 |
| SAR | Sarcosine | Sarcosine | 2-(methylamino)ethanoic acid | C3 H7 N O2 | 89.093 | CNCC(=O)O | 7311726 | 0 | 13 | 0 | 12 | 0 | 7 |
| K86 | Bosentan | bosentanum | 4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide | C27 H29 N5 O6 S | 551.614 | CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC | 104865 | 0 | 68 | 0 | 71 | 24 | 1 |
| 8D0 | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol | | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol | C26 H39 N O3 S | 445.658 | CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C | 102336704 | 0 | 70 | 3 | 72 | 6 | 5 |
| 8D3 | (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol | | (6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol | C25 H37 Br O2 | 449.464 | CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O | 53318931 | 0 | 65 | 2 | 67 | 6 | 1 |
| OLC | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | 1-Oleoyl-R-glycerol | [(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate | C21 H40 O4 | 356.54 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O | 11451146 | 0 | 65 | 1 | 64 | 0 | 1 |
| 8VL | 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid | | 4-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid | C24 H21 Br N2 O3 | 465.339 | C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N | 135121352 | 0 | 51 | 1 | 53 | 17 | 1 |
| 7UR | 4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid | | 4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid | C24 H21 F N2 O3 | 404.434 | C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N | 92978378 | 0 | 51 | 1 | 53 | 17 | 1 |
| 9AF | dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | | dimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | C33 H42 N4 O6 | 590.71 | CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O)NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC | 9960164 | 0 | 85 | 0 | 88 | 12 | 1 |
| 9AO | N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide | | (2~{R})-2-(2,2-diphenylethanoylamino)-~{N}-[(4-hydroxyphenyl)methyl]-5-[[(~{E})-~{N}'-[2-(propanoylamino)ethylcarbamoyl]carbamimidoyl]amino]pentanamide | C33 H41 N7 O5 | 615.723 | CCC(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3 | 127041619 | 0 | 86 | 1 | 88 | 18 | 1 |
| 9EC | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium | | [(1~{S},2~{S},4~{R},5~{R})-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] ~{N}-(4-fluoranyl-2-thiophen-2-yl-phenyl)carbamate | C20 H22 F N2 O3 S | 389.464 | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C | | 1 | 49 | 5 | 53 | 11 | 1 |
| 82F | N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide | | ~{N}-[2-[(2~{S})-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5~{H}-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide | C27 H38 N6 O2 | 478.63 | CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4 | 6604853 | 0 | 73 | 1 | 76 | 12 | 1 |
| 9ER | N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine | | ~{N},~{N}-dimethyl-~{N}'-(pyridin-3-ylmethyl)-~{N}'-[4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl]ethane-1,2-diamine | C28 H40 N4 S | 464.709 | CC(C)c1cc(c(c(c1)C(C)C)c2csc(n2)N(CCN(C)C)Cc3cccnc3)C(C)C | 119368 | 0 | 73 | 0 | 75 | 17 | 1 |
| 9EU | 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide | | 4-ethynyl-3-[3-fluoranyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]carbonyl-~{N},~{N}-dimethyl-indole-1-carboxamide | C28 H22 F N5 O2 | 479.505 | Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C | 154087 | 0 | 58 | 0 | 62 | 26 | 1 |
| 9JU | N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide | | ~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide | C26 H35 N3 O2 | 421.575 | Cc1c(n(nc1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)c5ccccc5 | | 0 | 66 | 0 | 70 | 11 | 1 |
| 8NU | Risperidone | - Risperidone tartrate
- Risperidonum
- Rispéridone
- Risperidona
- Risperidone
| 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | C23 H27 F N4 O2 | 410.484 | CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F | 5073 | 0 | 57 | 0 | 61 | 10 | 2 |
| ZOT | Zotepine | | 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-~{N},~{N}-dimethyl-ethanamine | C18 H18 Cl N O S | 331.86 | CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl | 5736 | 0 | 40 | 0 | 42 | 12 | 1 |
| P2E | Dinoprostone | Dinoprostone Prostaglandin E2 | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid | C20 H32 O5 | 352.465 | CCCCC[C@@H](\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC(=O)O)O)O | 5280360 | 0 | 57 | 4 | 57 | 0 | 7 |
| A4R | N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide | | ~{N}-[(1~{S})-3-[(1~{S},5~{R})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-yl-propyl]cyclopentanecarboxamide | C26 H39 N5 O S | 469.686 | Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4cccs4)NC(=O)C5CCCC5)C(C)C | | 0 | 72 | 4 | 76 | 10 | 1 |
| A4X | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide | | 4,4-bis(fluoranyl)-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-yl-propyl]cyclohexane-1-carboxamide | C27 H39 F2 N5 O S | 519.693 | Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C | | 0 | 75 | 4 | 79 | 10 | 1 |
| CVV | N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide | | ~{N}-[(4~{R},4~{a}~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-oxidanyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-iodanyl-benzamide | C27 H27 I N2 O3 | 554.419 | c1cc(cc(c1)I)C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)CCN4CC7CC7)O | 131955138 | 0 | 60 | 5 | 66 | 12 | 1 |
| E2J | Ritanserin | Ritanserin | 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one | C27 H25 F2 N3 O S | 477.569 | CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3 | 5074 | 0 | 59 | 0 | 63 | 12 | 1 |
| ORN | Ornithine | Ornithinum | (2S)-2,5-bis(azanyl)pentanoic acid | C5 H12 N2 O2 | 132.161 | C(C[C@@H](C(=O)O)N)CN | 88747248 | 0 | 21 | 1 | 20 | 0 | 2 |
| ZAL | 3-cyclohexyl-D-alanine | | (2R)-2-amino-3-cyclohexyl-propanoic acid | C9 H17 N O2 | 171.237 | C1CCC(CC1)C[C@H](C(=O)O)N | 736026 | 0 | 29 | 1 | 29 | 0 | 5 |
| EFD | Avacopan | (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide | (2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoranyl-6-methyl-phenyl)carbonyl-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide | C33 H35 F4 N3 O2 | 581.644 | Cc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F | 49841217 | 0 | 77 | 2 | 81 | 18 | 1 |
| FSY | Fevipiprant | (2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid | 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid | C19 H17 F3 N2 O4 S | 426.409 | Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O | 23582412 | 0 | 46 | 0 | 48 | 16 | 1 |
| FT4 | [(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid | CAY10471 | 2-[(3~{R})-3-[(4-fluorophenyl)sulfonyl-methyl-amino]-1,2,3,4-tetrahydrocarbazol-9-yl]ethanoic acid | C21 H21 F N2 O4 S | 416.466 | CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c4ccc(cc4)F | 25817650 | 0 | 50 | 1 | 53 | 16 | 1 |
| DAL | D-Alanine | D-2-Aminopropionic acid | (2R)-2-aminopropanoic acid | C3 H7 N O2 | 89.093 | C[C@H](C(=O)O)N | 71080 | 0 | 13 | 1 | 12 | 0 | 12 |
| MEA | N-METHYLPHENYLALANINE | | (2S)-2-(methylamino)-3-phenyl-propanoic acid | C10 H13 N O2 | 179.216 | CN[C@@H](Cc1ccccc1)C(=O)O | 6951134 | 0 | 26 | 1 | 26 | 6 | 7 |
| ETA | Ethanolamine | - Ethanolamine acetate
- Ethanolamine hydrochloride
- Ethanolamine
| 2-azanylethanol | C2 H7 N O | 61.083 | C(CO)N | 700 | 0 | 11 | 0 | 10 | 0 | 3 |
| H8G | Lisuride | Lysuride maleate | 3-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea | C20 H26 N4 O | 338.447 | CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C | 28864 | 0 | 51 | 2 | 54 | 10 | 3 |
| H8D | Methylergometrine | D-lysergic acid 1-butanolamide | (6~{a}~{R},9~{R})-7-methyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide | C20 H25 N3 O2 | 339.431 | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C | 8226 | 0 | 50 | 3 | 53 | 10 | 2 |
| H8J | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide | methysergide | (6~{a}~{R},9~{R})-4,7-dimethyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide | C21 H27 N3 O2 | 353.458 | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C | 9681 | 0 | 53 | 3 | 56 | 10 | 1 |
| H8M | (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline | LY266097 | (1~{S})-1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole | C21 H23 Cl N2 O2 | 370.873 | Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC | 92460087 | 0 | 49 | 1 | 52 | 16 | 1 |
| L76 | 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine | | 1-[4-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1~{H}-1,2,3-triazol-5-yl]-~{N},~{N}-dimethyl-methanamine | C26 H28 F7 N5 O2 | 575.522 | C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F | 9809077 | 0 | 68 | 3 | 71 | 17 | 1 |
| D7W | Fenobam | - Fenobam anhydrous
- Fenobam
- Fenobam hydrochloride
- Fenobamum
- Fenobam monohydrate
| 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea | C11 H11 Cl N4 O2 | 266.684 | CN1CC(=O)N=C1NC(=O)Nc2cccc(c2)Cl | 135659063 | 0 | 29 | 0 | 30 | 6 | 1 |
| D8B | 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine | | 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine | C15 H13 N O | 223.27 | Cc1cccc(n1)C#Cc2cccc(c2)OC | 5311462 | 0 | 30 | 0 | 31 | 12 | 1 |
| AC5 | Cycloleucine | 1-aminocyclopentanecarboxylic acid | 1-azanylcyclopentane-1-carboxylic acid | C6 H11 N O2 | 129.157 | C1CCC(C1)(C(=O)O)N | 2901 | 0 | 20 | 0 | 20 | 0 | 1 |
| AIB | 2-aminoisobutyric acid | α-methylalanine | 2-amino-2-methyl-propanoic acid | C4 H9 N O2 | 103.12 | CC(C)(C(=O)O)N | 6119 | 0 | 16 | 0 | 15 | 0 | 16 |
| FUC | alpha-L-fucose | alpha-L-fucose; 6-deoxy-alpha-L-galactopyranose; L-fucose; fucose | (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol | C6 H12 O5 | 164.156 | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O | 439554 | 0 | 23 | 5 | 23 | 0 | 2 |
| DOK | (2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | | (2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | C22 H24 Cl N O3 | 385.884 | CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3 | 132473033 | 0 | 51 | 1 | 54 | 12 | 1 |
| DO5 | (2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | | (2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | C21 H22 Cl N O4 | 387.857 | C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O | 132473034 | 0 | 49 | 2 | 52 | 12 | 1 |
| DNZ | (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | | (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | C21 H23 Cl N2 O3 | 386.872 | C[C@@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)N | 132473035 | 0 | 50 | 2 | 53 | 12 | 1 |
| DNK | (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | | (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | C22 H25 N O3 | 351.439 | CC(C)[C@@H](c1ccccc1)C(=O)N2CCC3(CC2)Oc4ccccc4O3 | 132473036 | 0 | 51 | 1 | 54 | 12 | 1 |
| DN5 | (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | | (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one | C22 H23 Cl2 N O3 | 420.329 | CC(C)[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3 | 132473037 | 0 | 51 | 1 | 54 | 12 | 1 |
| DLH | 2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone | | 2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone | C19 H18 Cl N O3 | 343.804 | c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)Cc4ccc(cc4)Cl | 132473038 | 0 | 42 | 0 | 45 | 12 | 1 |
| DLB | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid | | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid | C25 H28 Cl N O5 | 457.947 | CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O | 132473039 | 0 | 60 | 1 | 63 | 12 | 1 |
| DL2 | 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one | | 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one | C18 H17 Cl N2 O4 | 360.792 | c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)CC4=NC(=O)C(=CC4)Cl | 137349183 | 0 | 42 | 0 | 45 | 6 | 1 |
| EP5 | 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium | | 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium | C23 H26 N5 O2 | 404.485 | c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+] | 137349273 | 1 | 56 | 0 | 59 | 16 | 1 |
| F7N | [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium | | [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium | C24 H35 F3 N3 O3 | 470.548 | CC(C)[C@@]1(CC[C@H](C1)[NH2+][C@H]2CCOC[C@H]2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3 | 53316397 | 1 | 68 | 4 | 71 | 6 | 2 |
| F9Q | Imaradenant | Imaradenant | 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine | C15 H11 Cl F N5 | 315.733 | Cc1cc(cc(n1)Cl)c2c(nc(nn2)N)c3ccc(cc3)F | 86676119 | 0 | 33 | 0 | 35 | 18 | 1 |
| FVK | ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide | | ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide | C16 H25 N3 O5 | 339.387 | c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)O | 12681891 | 0 | 49 | 1 | 50 | 6 | 1 |
| GBK | (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine | | (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine | C19 H24 N2 O | 296.407 | COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3 | 5311057 | 0 | 46 | 2 | 48 | 12 | 1 |
| GBQ | Aprepitant | - Aprépitant
- Aprepitant
- Aprepitantum
| 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one | C23 H21 F7 N4 O3 | 534.427 | C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F | 135413536 | 0 | 58 | 3 | 61 | 12 | 3 |
| GAW | Netupitant | - Netupitant
- 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide
| 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide | C30 H32 F6 N4 O | 578.592 | Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C | 6451149 | 0 | 73 | 0 | 76 | 18 | 1 |
| H98 | Arformoterol | - (R,R)-formoterol
- (-)-formoterol
- Arformoterol tartrate
- Arformoterol
| ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide | C19 H24 N2 O4 | 344.405 | C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O | 3083544 | 0 | 49 | 2 | 50 | 12 | 4 |
| SIN | Succinic acid | Spirit of amber | butanedioic acid | C4 H6 O4 | 118.088 | C(CC(=O)O)C(=O)O | 1110 | 0 | 14 | 0 | 13 | 0 | 1 |
| A8X | Ramatroban | Ramatroban | 3-[(3~{R})-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid | C21 H21 F N2 O4 S | 416.466 | c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F | 123879 | 0 | 50 | 1 | 53 | 16 | 1 |
| A90 | 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid | Daltroban | 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid | C16 H16 Cl N O4 S | 353.821 | c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O | 54343 | 0 | 39 | 0 | 40 | 12 | 1 |
| L74 | 3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine | | 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1~{H}-pyrrolo[2,3-b]pyridine | C18 H19 Cl N4 | 326.823 | c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl | 3853 | 0 | 42 | 0 | 45 | 16 | 1 |
| D2U | (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid | | (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid | C36 H35 N3 O4 | 573.681 | Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C | 5311192 | 0 | 78 | 2 | 82 | 28 | 1 |
| CZX | Dexmedetomidine | Dexmedetomidine | 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole | C13 H16 N2 | 200.28 | Cc1cccc(c1C)[C@H](C)c2c[nH]cn2 | 5311068 | 0 | 31 | 1 | 32 | 11 | 3 |
| 8QX | 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one | | 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one | C23 H26 Br F N4 O2 | 489.381 | CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br | 57400002 | 0 | 57 | 1 | 60 | 12 | 1 |
| 9GF | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol | | 5-(2-methyloctan-2-yl)-2-[(1~{R},2~{R},5~{R})-5-oxidanyl-2-(3-oxidanylpropyl)cyclohexyl]phenol | C24 H40 O3 | 376.573 | CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O | 104895 | 0 | 67 | 3 | 68 | 6 | 5 |
| 9GL | 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide | | 5-chloranyl-3-ethyl-~{N}-[2-(4-piperidin-1-ylphenyl)ethyl]-1~{H}-indole-2-carboxamide | C24 H28 Cl N3 O | 409.952 | CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl | 44828492 | 0 | 57 | 0 | 60 | 16 | 1 |
| E33 | (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine | | (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine | C19 H28 N2 O3 S | 364.502 | CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3c4ccc(cc4CCN3C2)OC | 57213234 | 0 | 53 | 3 | 56 | 6 | 2 |
| E3F | (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine | | (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine | C19 H28 N2 O3 S | 364.502 | CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c4ccc(cc4CCN3C2)OC | 9908992 | 0 | 53 | 3 | 56 | 6 | 1 |
| E39 | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole | | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole | C14 H16 F N3 | 245.295 | CC(C)N1c2cccc(c2C[C@H]1c3cnc[nH]3)F | 145704643 | 0 | 34 | 1 | 36 | 11 | 1 |
| EBX | 4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide | | 4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide | C22 H26 N4 O5 | 426.466 | CC[C@H](c1cc(co1)C(C)C)NC2=C(C(=O)C2=O)Nc3ccnc(c3O)C(=O)N(C)C | 153466996 | 0 | 57 | 1 | 59 | 11 | 1 |
| EN6 | N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide | | ~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide | C24 H22 F3 N3 O3 S | 489.51 | Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO | 69921479 | 0 | 56 | 0 | 59 | 21 | 2 |
| GMJ | Haloperidol | 4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone | 4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one | C21 H23 Cl F N O2 | 375.864 | c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F | 3559 | 0 | 49 | 0 | 51 | 12 | 1 |
| QXV | D-methioninamide | | (2~{R})-2-azanyl-4-methylsulfanyl-butanamide | C5 H12 N2 O S | 148.227 | CSCC[C@H](C(=O)N)N | 11571827 | 0 | 21 | 1 | 20 | 0 | 3 |
| J9P | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid | | 7-[(1~{R},2~{R},3~{R})-2-[(~{E},4~{S})-4-methyl-4-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]heptanoic acid | C21 H36 O5 | 368.508 | CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O | 9820635 | 0 | 62 | 4 | 62 | 0 | 1 |
| JEV | Ramelteon | Ramelteon | ~{N}-[2-[(8~{S})-2,6,7,8-tetrahydro-1~{H}-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide | C16 H21 N O2 | 259.343 | CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3 | 208902 | 0 | 40 | 1 | 42 | 6 | 5 |
| JEY | N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide | 2-phenylmelatonin | ~{N}-[2-(5-methoxy-2-phenyl-1~{H}-indol-3-yl)ethyl]ethanamide | C19 H20 N2 O2 | 308.374 | CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC | 4018512 | 0 | 43 | 0 | 45 | 16 | 5 |
| ML2 | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]ethanamide | C13 H15 I N2 O2 | 358.175 | CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC | 115348 | 0 | 33 | 0 | 34 | 10 | 2 |
| AWY | Agomelatine | | ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide | C15 H17 N O2 | 243.301 | CC(=O)NCCc1cccc2c1cc(cc2)OC | 82148 | 0 | 35 | 0 | 36 | 11 | 1 |
| TYS | O-SULFO-L-TYROSINE | | (2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid | C9 H11 N O6 S | 261.252 | c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O | 514186 | 0 | 28 | 1 | 28 | 6 | 11 |
| K5Y | salmeterol | 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol | 2-(hydroxymethyl)-4-[(1~{R})-1-oxidanyl-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol | C25 H37 N O4 | 415.566 | c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2)CO)O)O | 6604001 | 0 | 67 | 1 | 68 | 12 | 1 |
| KBY | N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine | | 2-[[(3~{R})-4-(4-~{tert}-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]phenyl]carbonylamino]butanoyl]amino]ethanoic acid | C34 H43 N3 O7 S2 | 669.851 | CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC | 138454256 | 0 | 89 | 1 | 91 | 18 | 1 |
| KCA | methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate | | methyl (2~{S})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate | C22 H24 F N3 O3 | 397.443 | CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F | 119025665 | 0 | 53 | 1 | 55 | 16 | 2 |
| QUS | Quisqualic acid | QUISQUALATE | (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid | C5 H7 N3 O5 | 189.126 | C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 | 40539 | 0 | 20 | 1 | 20 | 5 | 6 |
| LKD | 3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide | | 3-chloranyl-4,7-bis(fluoranyl)-~{N}-[(2-methoxy-5-pyridin-4-yl-phenyl)methyl]-~{N}-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide | C29 H28 Cl F2 N3 O2 S | 556.066 | CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl | | 0 | 66 | 0 | 70 | 22 | 1 |
| M3J | 6-bromo-N~2~-phenylquinazoline-2,4-diamine | | 6-bromanyl-~{N}2-phenyl-quinazoline-2,4-diamine | C14 H11 Br N4 | 315.168 | c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br | 145998261 | 0 | 30 | 0 | 32 | 17 | 1 |
| N2V | N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine | | (2~{S})-2-[[(3~{S},8~{S})-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1~{S})-1-phenylpropyl]-3,6,8,9-tetrahydro-2~{H}-[1,4]dioxino[2,3-g]isoquinolin-8-yl]carbonylamino]-3-[4-(2,3-dimethylpyridin-4-yl)phenyl]propanoic acid | C50 H47 Cl2 N3 O6 | 856.831 | CC[C@@H](c1ccccc1)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc5ccc(cc5)c6ccnc(c6C)C)C(=O)O)OC[C@@H](O4)c7ccc(cc7)OCc8ccc(c(c8)Cl)Cl | 58327143 | 0 | 108 | 4 | 115 | 36 | 1 |
| CO1 | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL | 24,25(S)-EPOXYCHOLESTEROL | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | C27 H44 O2 | 400.637 | C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C | 3247059 | 0 | 73 | 9 | 77 | 0 | 2 |
| ODM | (3R)-3,7-dimethyloct-6-en-1-ol | citronellol | (3~{R})-3,7-dimethyloct-6-en-1-ol | C10 H20 O | 156.265 | C[C@H](CCC=C(C)C)CCO | 101977 | 0 | 31 | 1 | 30 | 0 | 1 |
| 64Z | Geraniol | 2-trans-3,7-Dimethyl-2,6-octadien-1-ol | (2~{E})-3,7-dimethylocta-2,6-dien-1-ol | C10 H18 O | 154.249 | CC(=CCC/C(=C/CO)/C)C | 637566 | 0 | 29 | 0 | 28 | 0 | 1 |
| NZZ | (2Z)-3,7-dimethylocta-2,6-dien-1-ol | nerol | (2~{Z})-3,7-dimethylocta-2,6-dien-1-ol | C10 H18 O | 154.249 | CC(=CCC/C(=C\CO)/C)C | 643820 | 0 | 29 | 0 | 28 | 0 | 1 |
| SNP | Dexpropranolol | R-(+)-Propranolol | (2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol | C16 H21 N O2 | 259.343 | CC(C)NC[C@@H](COc1cccc2c1cccc2)O | 91536 | 0 | 40 | 1 | 41 | 11 | 1 |
| WI5 | WIN 55212-2 | - (2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate
- WIN 55212-2
- WIN 55212-2 mesylate
| [(11~{R})-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-yl-methanone | C27 H26 N2 O3 | 426.507 | Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6 | 5311501 | 0 | 58 | 1 | 63 | 21 | 1 |
| DAR | D-arginine | (2R)-2-amino-5-(carbamimidamido)pentanoic acid | [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium | C6 H15 N4 O2 | 175.209 | C(C[C@H](C(=O)O)N)CNC(=[NH2+])N | 59667378 | 1 | 27 | 1 | 26 | 0 | 5 |
| OXJ | 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine | | 1-[3,5-bis(trifluoromethyl)phenyl]-~{N}-methyl-methanamine | C10 H9 F6 N | 257.176 | CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F | 10956204 | 0 | 26 | 0 | 26 | 6 | 1 |
| OWY | 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide | | 4-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide | C31 H39 N3 O2 | 485.66 | CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C | 58619550 | 0 | 75 | 3 | 78 | 18 | 1 |
| JLW | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide | | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide | C22 H29 N5 O5 S | 475.561 | Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(o3)C)C(C)(C)C | 136165388 | 0 | 62 | 1 | 64 | 11 | 1 |
| KAZ | 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid | | 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid | C27 H29 N3 O3 | 443.537 | CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(=O)O | 138811017 | 0 | 62 | 0 | 65 | 18 | 1 |
| KNT | Pranlukast | - Pranlukast
- Pranlukast hydrate
| ~{N}-[4-oxidanylidene-2-(1~{H}-1,2,3,4-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide | C27 H23 N5 O4 | 481.503 | c1ccc(cc1)CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(=CC4=O)c5[nH]nnn5 | 4887 | 0 | 59 | 0 | 63 | 23 | 1 |
| ZLK | Zafirlukast | - cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate
- Zafirlukast
- 4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide
| cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate | C31 H33 N3 O6 S | 575.675 | Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C | 5717 | 0 | 74 | 0 | 78 | 22 | 1 |
| KNW | (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | ONO-2570366 | (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | C30 H30 Cl F N2 O7 | 585.02 | c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F | 145704683 | 0 | 71 | 1 | 74 | 18 | 2 |
| KNZ | (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | ONO-2080365 | (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | C30 H29 F3 N2 O8 | 602.555 | c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F | 145704684 | 0 | 72 | 1 | 75 | 18 | 1 |
| KO5 | (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | ONO-2770372 | (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid | C31 H33 F N2 O7 | 564.601 | Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F | 145704685 | 0 | 74 | 1 | 77 | 18 | 1 |
| NRE | [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone | | [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone | C20 H23 Br F N3 O2 | 436.318 | C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br | 44463491 | 0 | 50 | 2 | 52 | 12 | 1 |
| NRK | Lemborexant | Lemborexant | (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide | C22 H20 F2 N4 O2 | 410.417 | Cc1c(cnc(n1)C)OC[C@]2(C[C@H]2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F | 56944144 | 0 | 50 | 2 | 53 | 18 | 2 |
| NS2 | Daridorexant | - Daridorexant
- ACT-541468
- Nemorexant
| [(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone | C23 H23 Cl N6 O2 | 450.921 | Cc1c(ccc2c1[nH]c(n2)[C@@]3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl | 91801202 | 0 | 55 | 1 | 59 | 21 | 1 |
| NRZ | (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide | | (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide | C20 H24 N2 O4 S | 388.481 | Cc1cc(cc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)OC)C | 40924317 | 0 | 51 | 1 | 53 | 12 | 1 |
| NT5 | Filorexant | Filorexant | [(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone | C24 H25 F N4 O2 | 420.479 | Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4 | 25128145 | 0 | 56 | 2 | 59 | 18 | 1 |
| NU2 | Retosiban | Retosiban | (3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione | C27 H34 N4 O5 | 494.583 | CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4 | 11340891 | 0 | 70 | 4 | 74 | 11 | 1 |
| NU8 | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one | | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one | C20 H15 F3 N4 O5 S | 480.417 | COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F | 72707143 | 0 | 48 | 0 | 51 | 18 | 1 |
| NV8 | 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole | | 2-[1-(phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole | C21 H23 N3 O3 S | 397.491 | c1ccc(cc1)S(=O)(=O)N2CCCC23CCN(CC3)c4nc5ccccc5o4 | 16046844 | 0 | 51 | 0 | 55 | 16 | 1 |
| NVH | 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one | | 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one | C19 H13 F3 N4 O5 S2 | 498.456 | CS(=O)(=O)c1cc(cnc1)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F | 145714283 | 0 | 46 | 0 | 49 | 18 | 1 |
| NVK | 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea | | 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea | C17 H13 N5 O2 | 319.317 | Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4 | 6604926 | 0 | 37 | 0 | 40 | 21 | 1 |
| NVN | 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea | | 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea | C19 H18 F2 N4 O | 356.369 | Cc1cc(c2cc(cc(c2n1)F)F)NC(=O)Nc3ccc(cc3)N(C)C | 4331799 | 0 | 44 | 0 | 46 | 17 | 1 |
| QD7 | (R)-(3-aminopropyl)methylphosphinic acid | | 3-azanylpropyl(methyl)phosphinic acid | C4 H12 N O2 P | 137.117 | CP(=O)(CCCN)O | 28559746 | 0 | 20 | 0 | 19 | 0 | 2 |
| QDA | N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine | | ~{N}4,~{N}6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine | C15 H23 N5 O2 S | 337.44 | CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3 | 6604928 | 0 | 46 | 0 | 48 | 6 | 1 |
| JHC | [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone | | [(2~{S})-2-[(2~{S})-butan-2-yl]-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone | C26 H29 Cl N6 O2 | 493 | CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl | 146675152 | 0 | 64 | 2 | 68 | 21 | 1 |
| QW7 | 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole | | 1-[(1~{R})-1-[2,6-bis(chloranyl)-3-methoxy-phenyl]ethyl]-6-[2-[(2~{R})-piperidin-2-yl]phenyl]benzimidazole | C27 H27 Cl2 N3 O | 480.429 | C[C@H](c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCCN5 | 146155955 | 0 | 60 | 2 | 64 | 22 | 1 |
| 08Y | Bromocriptine | Bromocryptine | n/a | C32 H40 Br N5 O5 | 654.594 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O | 31101 | 0 | 83 | 6 | 89 | 10 | 2 |
| CA | CALCIUM ION | | calcium(+2) cation | Ca | 40.078 | [Ca+2] | | 2 | 1 | 0 | 0 | 0 | 25 |
| 4J2 | (2R)-2-amino-3-(naphthalen-2-yl)propanoic acid | | (2R)-2-azanyl-3-naphthalen-2-yl-propanoic acid | C13 H13 N O2 | 215.248 | c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N | 6927614 | 0 | 29 | 1 | 30 | 11 | 3 |
| L9Q | (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate | 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine | [(2S)-3-[2-azanylethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] octadecanoate | C41 H80 N O8 P | 746.05 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC | 23727970 | 0 | 131 | 1 | 130 | 0 | 2 |
| SGG | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid | | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid | C18 H22 Cl2 N O3 P | 402.252 | C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O | 5311042 | 0 | 47 | 2 | 48 | 12 | 2 |
| U0G | N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine | - N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine
- NBOH-2C-CN
- 25CN-NBOH
| 4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzenecarbonitrile | C18 H20 N2 O3 | 312.363 | COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O | 90489020 | 0 | 43 | 0 | 44 | 12 | 1 |
| U3G | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate | C43 H76 N O8 P | 766.039 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN | 52924645 | 0 | 129 | 1 | 128 | 0 | 1 |
| U3D | [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate | [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate | [(2~{R})-3-[(~{Z})-icos-11-enoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate | C46 H88 N O8 P | 814.167 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC | 52923113 | 0 | 144 | 1 | 143 | 0 | 1 |
| OIN | Atropine | (±)-atropine | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate | C17 H23 N O3 | 289.369 | CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3 | | 0 | 44 | 3 | 46 | 6 | 1 |
| UK1 | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | | 3-[(1~{S})-1-[5-(2,2-dimethylmorpholin-4-yl)-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]butyl]-4~{H}-1,2,4-oxadiazol-5-one | C47 H49 F2 N11 O5 | 885.959 | CCC[C@@H](C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)[C@@H]4C)N1CCOC(C1)(C)C | 154584718 | 0 | 114 | 2 | 123 | 31 | 1 |
| UK4 | PF-06882961 | PF-06882961 | 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid | C31 H30 F N5 O4 | 555.599 | c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4C[C@@H]6CCO6)C(=O)O | 134611040 | 0 | 71 | 1 | 76 | 22 | 4 |
| V0S | 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide | | 3-chloranyl-~{N}-[4-(methylamino)cyclohexyl]-~{N}-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide | C28 H28 Cl N3 O S | 490.059 | CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl | | 0 | 62 | 0 | 66 | 22 | 2 |
| V6G | 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one | | 3-[(1~{S},2~{S})-1-[5-[(4~{S})-2,2-dimethyloxan-4-yl]-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]-2-methyl-cyclopropyl]-4~{H}-1,2,4-oxadiazol-5-one | C48 H48 F2 N10 O5 | 882.956 | Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cn n2C | 137319706 | 0 | 113 | 4 | 123 | 31 | 2 |
| Q4T | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid | | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid | C26 H22 Cl F3 N2 O4 | 518.912 | c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[C@@H]4CCCNC4 | 154585554 | 0 | 58 | 1 | 61 | 18 | 1 |
| Q6N | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | C39 H51 N5 O6 | 685.852 | CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C | | 0 | 101 | 0 | 106 | 17 | 1 |
| Q6Q | 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | | 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | C32 H31 Cl N4 O5 | 587.065 | COc1cccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC | | 0 | 73 | 0 | 79 | 22 | 3 |
| SR9 | (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid | | (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid | C24 H23 N3 O5 S | 465.522 | CC(C)C[C@@H](C(=O)O)NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3nccc4 | 155490996 | 0 | 56 | 1 | 59 | 21 | 1 |
| SR5 | (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid | | (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid | C27 H27 Cl N4 O5 | 522.98 | CC(C)C[C@@H](C(=O)O)NC(=O)c1cc(n(n1)c2ccnc3c2ccc(c3)Cl)c4c(cccc4OC)OC | 44157038 | 0 | 64 | 1 | 67 | 22 | 1 |
| QGE | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | C18 H17 N O4 S | 343.397 | CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(cs3)C | 740769 | 0 | 41 | 0 | 43 | 11 | 1 |
| QGW | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | C19 H19 N O4 S | 357.423 | CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C | 984073 | 0 | 44 | 0 | 46 | 11 | 1 |
| QJT | 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one | | 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one | C21 H32 N2 O | 328.492 | CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O | 10236758 | 0 | 56 | 0 | 58 | 6 | 1 |
| QK8 | ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate | | ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate | C20 H35 N3 O3 | 365.51 | CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(CCC3)C | 71528459 | 0 | 61 | 1 | 63 | 0 | 1 |
| QK2 | 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one | | 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one | C18 H24 F N3 O2 | 333.4 | Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4 | 16038386 | 0 | 48 | 0 | 51 | 6 | 1 |
| RVZ | 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile | | 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile | C17 H12 N6 S | 332.382 | c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N | 11174953 | 0 | 36 | 0 | 38 | 17 | 1 |
| DPN | D-Phenylalanine | D-Phenylalanine | (2R)-2-azanyl-3-phenyl-propanoic acid | C9 H11 N O2 | 165.189 | c1ccc(cc1)C[C@H](C(=O)O)N | 6919011 | 0 | 23 | 1 | 23 | 6 | 15 |
| CY3 | Cysteinamide | - 2-amino-3-mercapto-propionamide
- L-Cysteinamide
- Cysteinamide
| (2R)-2-amino-3-sulfanyl-propanamide | C3 H8 N2 O S | 120.173 | C([C@@H](C(=O)N)N)S | 6540253 | 0 | 15 | 1 | 14 | 0 | 1 |
| T0B | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | C23 H27 N5 O4 | 437.492 | COc1cc2c(cc1OC)nc(nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccco5 | 132266 | 0 | 59 | 2 | 63 | 16 | 1 |
| F5O | Elagolix | | 4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid | C32 H30 F5 N3 O5 | 631.59 | CC1=C(C(=O)N(C(=O)N1Cc2c(cccc2F)C(F)(F)F)C[C@@H](c3ccccc3)NCCCC(=O)O)c4cccc(c4F)OC | 11250647 | 0 | 75 | 1 | 78 | 18 | 1 |
| E5E | Noradrenaline | | [(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium | C8 H12 N O3 | 170.186 | c1cc(c(cc1[C@H](C[NH3+])O)O)O | 6921840 | 1 | 24 | 1 | 24 | 6 | 3 |
| FFR | 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid | | 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid | C30 H27 F N6 O4 | 554.572 | c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O | 149050799 | 0 | 68 | 1 | 73 | 22 | 1 |
| S1P | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | sphingosine 1-phosphate | [(E,2S,3R)-2-azanyl-3-hydroxy-octadec-4-enyl] dihydrogen phosphate | C18 H38 N O5 P | 379.472 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O | 10883396 | 0 | 63 | 2 | 62 | 0 | 6 |
| 2C0 | Arbaclofen | (3R)-4-amino-3-(4-chlorophenyl)butanoic acid | (3R)-4-azanyl-3-(4-chlorophenyl)butanoic acid | C10 H12 Cl N O2 | 213.661 | c1cc(ccc1[C@@H](CC(=O)O)CN)Cl | 44602 | 0 | 26 | 1 | 26 | 6 | 2 |
| FN0 | (3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one | | (3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one | C17 H21 F3 O3 | 330.342 | CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O | 7023848 | 0 | 44 | 1 | 45 | 6 | 3 |
| 2BV | (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid | CGP 54626 | cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]phosphinic acid | C18 H28 Cl2 N O3 P | 408.3 | C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O | 197584 | 0 | 53 | 2 | 54 | 6 | 2 |
| FWX | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide | | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide | C22 H29 N5 O2 | 395.498 | CCNc1nc2c(c(n1)C(=O)N)CN(CC2)C(=O)CCc3ccc(cc3)C(C)C | 71541719 | 0 | 58 | 0 | 60 | 12 | 1 |
| FX0 | (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid | | (2~{S},4~{R})-4-[(3~{R},5~{S},6~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid | C27 H46 O5 | 450.651 | CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O | 45483949 | 0 | 78 | 13 | 81 | 0 | 1 |
| G3C | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | | (1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol | C16 H16 Cl N O3 | 305.756 | c1cc(ccc1[C@H]2CNCCc3c2cc(c(c3Cl)O)O)O | 30026875 | 0 | 37 | 1 | 39 | 12 | 3 |
| G3O | (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol | | (1~{R},3~{S})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol | C20 H27 N O3 | 329.433 | c1cc(c(c2c1[C@@H](O[C@@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O | | 0 | 51 | 2 | 55 | 6 | 1 |
| G3U | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione | | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione | C19 H17 F2 N3 O4 | 389.353 | Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(cccn3)OC(F)F | 86764103 | 0 | 45 | 0 | 47 | 12 | 1 |
| LDP | Dopamine | 4-(2-Aminoethyl)benzene-1,2-diol | 4-(2-aminoethyl)benzene-1,2-diol | C8 H11 N O2 | 153.178 | c1cc(c(cc1CCN)O)O | 681 | 0 | 22 | 0 | 22 | 6 | 8 |
| G4C | 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone | | 2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone | C24 H29 Cl2 N O3 | 450.398 | C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O | 86290953 | 0 | 59 | 2 | 61 | 12 | 4 |
| G6L | Pramipexole | Pramipexole hydrochloride | (6~{S})-~{N}6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine | C10 H17 N3 S | 211.327 | CCCN[C@H]1CCc2c(sc(n2)N)C1 | 119570 | 0 | 31 | 1 | 32 | 5 | 1 |
| G6O | (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol | | (4~{a}~{R},10~{b}~{R})-4-propyl-3,4~{a},5,10~{b}-tetrahydro-2~{H}-chromeno[4,3-b][1,4]oxazin-9-ol | C14 H19 N O3 | 249.306 | CCCN1CCO[C@H]2[C@H]1COc3c2cc(cc3)O | 5311346 | 0 | 37 | 2 | 39 | 6 | 1 |
| GBU | (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | | (1~{S})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | C18 H20 Cl N O2 | 317.81 | Cc1cccc(c1)[C@@H]2CN(CCc3c2cc(c(c3Cl)O)O)C | 6604003 | 0 | 42 | 1 | 44 | 12 | 1 |
| UNL | Unknown ligand | | | n/a | n/a | n/a | | 0 | 0 | 0 | 0 | 0 | 1 |
| GNO | Taprenepag | Taprenepag | 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid | C24 H22 N4 O5 S | 478.52 | c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4 | 18376177 | 0 | 56 | 0 | 59 | 23 | 1 |
| GM9 | Evatanepag | - Evatanepag Sodium
- Evatanepag
| 2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid | C25 H28 N2 O5 S | 468.565 | CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3 | 9890801 | 0 | 61 | 0 | 63 | 18 | 1 |
| GXR | (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | | (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | C22 H29 Cl O5 | 408.916 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C | 20469 | 0 | 57 | 8 | 60 | 0 | 1 |
| HCY | Hydrocortisone | 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione | (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one | C21 H30 O5 | 362.46 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 5754 | 0 | 56 | 7 | 59 | 0 | 1 |
| YP1 | NPS-2143 | NPS-2143 | 2-chloranyl-6-[(2~{R})-3-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]-2-oxidanyl-propoxy]benzenecarbonitrile | C24 H25 Cl N2 O2 | 408.921 | CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O | 6918446 | 0 | 54 | 1 | 56 | 17 | 4 |
| H43 | Evocalcet | Evocalcet | 2-[4-[(3~{S})-3-[[(1~{R})-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid | C24 H26 N2 O2 | 374.475 | C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O | 71242808 | 0 | 54 | 2 | 57 | 17 | 2 |
| H46 | ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide | | ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide | C34 H36 F N5 O2 | 565.68 | CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5 | 25151875 | 0 | 78 | 1 | 82 | 24 | 1 |
| HSM | Histamine | beta-aminoethylimidazole | 2-(1H-imidazol-4-yl)ethanamine | C5 H9 N3 | 111.145 | c1c(nc[nH]1)CCN | 774 | 0 | 17 | 0 | 17 | 5 | 5 |
| SIP | Spiperone | Spiperone | 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | C23 H26 F N3 O2 | 395.47 | c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F | 5265 | 0 | 55 | 0 | 58 | 12 | 1 |
| H6U | Mirabegron | Mirabegron | 2-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide | C21 H24 N4 O2 S | 396.506 | c1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O | 9865528 | 0 | 52 | 1 | 54 | 17 | 1 |
| HNO | N-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine | | ~{N}-~{tert}-butyl-6,7-bis(chloranyl)quinoxalin-2-amine | C12 H13 Cl2 N3 | 270.158 | CC(C)(C)Nc1cnc2cc(c(cc2n1)Cl)Cl | 156022738 | 0 | 30 | 0 | 31 | 11 | 4 |
| SRO | Serotonin | sérotonine | 3-(2-aminoethyl)-1H-indol-5-ol | C10 H12 N2 O | 176.215 | c1cc2c(cc1O)c(c[nH]2)CCN | 5202 | 0 | 25 | 0 | 26 | 10 | 8 |
| 9SC | Aripiprazole | Aripiprazole | 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one | C23 H27 Cl2 N3 O2 | 448.385 | c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4 | 60795 | 0 | 57 | 0 | 60 | 12 | 2 |
| HVU | 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol | | 3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-ol | C14 H18 N2 O | 230.306 | CN1CCC(CC1)c2c[nH]c3c2cc(cc3)O | 2438 | 0 | 35 | 0 | 37 | 10 | 1 |
| TCR | CYCLOMETHYLTRYPTOPHAN | | (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid | C12 H12 N2 O2 | 216.236 | c1ccc2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O | 449440 | 0 | 28 | 1 | 30 | 10 | 5 |
| PO4 | Phosphate ion | - Phosphate
- Phosphate ion
- Orthophosphate
| phosphate | O4 P | 94.971 | [O-]P(=O)([O-])[O-] | 1061 | -3 | 5 | 0 | 4 | 0 | 13 |
| 40F | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | (1S,2S,5R,6S)-2-azanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid | C8 H11 N O4 | 185.177 | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | 213056 | 0 | 24 | 4 | 25 | 0 | 2 |
| HZR | JNJ-40411813 | JNJ-40411813 | 1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one | C20 H25 Cl N2 O | 344.878 | CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)c3ccccc3 | 25195461 | 0 | 49 | 0 | 51 | 6 | 3 |
| J59 | Brimonidine | Brimonidina | 5-bromanyl-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine | C11 H10 Br N5 | 292.135 | c1cc(c(c2c1nccn2)Br)NC3=NCCN3 | 2435 | 0 | 27 | 0 | 29 | 11 | 1 |
| J5C | Oxymetazoline | Oximetazolinum | 6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-2,4-dimethyl-phenol | C16 H24 N2 O | 260.375 | Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C | 4636 | 0 | 43 | 0 | 44 | 6 | 2 |
| J5F | (1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide | | (1~{R},2~{R})-~{N}-[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]-~{N}-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide | C30 H37 N3 O | 455.634 | CCCc1ccc(cc1)c2ccc(cc2)N(C[C@H]([C@@H](C)CC)N)C(=O)[C@@H]3C[C@H]3c4ccccn4 | 58466521 | 0 | 71 | 4 | 74 | 18 | 1 |
| J89 | (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol | | [(2~{S})-2-azanyl-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate | C19 H34 N O5 P | 387.451 | CCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O)N | 11452022 | 0 | 60 | 1 | 60 | 6 | 3 |
| J8C | Siponimod | - Siponimod
- Siponimod fumarate
| 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid | C29 H35 F3 N2 O3 | 516.595 | CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C | 72959169 | 0 | 72 | 0 | 75 | 12 | 4 |
| J9R | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide | | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide | C20 H20 F3 N5 O2 | 419.4 | Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N | 117641885 | 0 | 50 | 1 | 53 | 16 | 2 |
| J9U | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide | | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide | C21 H21 F2 N5 O | 397.421 | C[C@@H]1c2c(c(cc(n2)C(=O)N)c3ccc(cc3F)F)CCN1Cc4ccnn4C | 155925951 | 0 | 50 | 1 | 53 | 17 | 1 |
| FME | N-Formylmethionine | - L-N-Formylmethionine
- N-formyl-L-methionine
- (2S)-2-(formylamino)-4-(methylthio)butanoic acid
- N-Formylmethionine
- Formyl-methionine
| (2S)-2-formamido-4-methylsulfanyl-butanoic acid | C6 H11 N O3 S | 177.221 | CSCC[C@@H](C(=O)O)NC=O | 439750 | 0 | 22 | 1 | 21 | 0 | 8 |
| JER | Cenerimod | Cenerimod | (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol | C25 H31 N3 O5 | 453.531 | CCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4 | 49871973 | 0 | 64 | 1 | 67 | 17 | 1 |
| JEU | Ozanimod | - Ozanimod
- Ozanimodum
- Ozanimod hydrochloride
| 5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile | C23 H24 N4 O3 | 404.462 | CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CC[C@@H]4NCCO | 52938427 | 0 | 54 | 1 | 57 | 17 | 1 |
| JF9 | N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide | | ~{N},~{N}-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide | C19 H28 N2 O2 | 316.438 | c1c(onc1C(=O)N(C2CCCCC2)C3CCCCC3)C4CC4 | 17253208 | 0 | 51 | 0 | 54 | 5 | 1 |
| JEX | 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole | | 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole | C20 H10 F6 N2 O S | 440.362 | c1ccc(cc1)c2cc(sc2C(F)(F)F)c3nc(no3)c4cccc(c4)C(F)(F)F | 4077460 | 0 | 40 | 0 | 43 | 22 | 1 |
| 05X | Lasmiditan | - Lasmiditan succinate
- Lasmiditan
| 2,4,6-tris(fluoranyl)-~{N}-[6-(1-methylpiperidin-4-yl)carbonylpyridin-2-yl]benzamide | C19 H18 F3 N3 O2 | 377.36 | CN1CCC(CC1)C(=O)c2cccc(n2)NC(=O)c3c(cc(cc3F)F)F | 11610526 | 0 | 45 | 0 | 47 | 12 | 1 |
| MG | MAGNESIUM ION | | magnesium(+2) cation | Mg | 24.305 | [Mg+2] | | 2 | 1 | 0 | 0 | 0 | 6 |
| GDP | Guanosine-5'-Diphosphate | Guanosine-5'-Diphosphate | [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate | C10 H15 N5 O11 P2 | 443.201 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 135398619 | 0 | 43 | 4 | 45 | 5 | 7 |
| GTP | Guanosine-5'-Triphosphate | Guanosine-5'-Triphosphate | [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | C10 H16 N5 O14 P3 | 523.18 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 5280317 | 0 | 48 | 4 | 50 | 5 | 43 |
| 1I8 | (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | | (3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | C33 H41 Cl N6 O2 | 589.171 | c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6 | 9938402 | 0 | 83 | 2 | 88 | 17 | 1 |
| 1IB | PF-03654746 | PF-03654746 | ~{N}-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide | C18 H24 F2 N2 O | 322.393 | CCNC(=O)C1CC(C1)(c2ccc(c(c2)F)CN3CCCC3)F | | 0 | 47 | 0 | 49 | 6 | 1 |
| 1KQ | PF-5190457 | PF-5190457 | 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone | C29 H32 N6 O S | 512.669 | Cc1cc(ncn1)c2ccc3c(c2)CC[C@H]3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C | 58438464 | 0 | 69 | 1 | 75 | 21 | 1 |
| 1OE | Lintitript | Lintitript | 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid | C20 H14 Cl N3 O3 S | 411.861 | c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl | 122077 | 0 | 42 | 0 | 45 | 21 | 1 |
| NFA | Phenylalanylamide | - Phenylalanylamide
- Phenylalaninamide
- Phenylalanine amide
- L-phenylalanine amide
- (S)-2-amino-3-phenylpropanamide
| (2S)-2-amino-3-phenyl-propanamide | C9 H12 N2 O | 164.204 | c1ccc(cc1)C[C@@H](C(=O)N)N | 445694 | 0 | 24 | 1 | 24 | 6 | 3 |
| SMF | 4-SULFOMETHYL-L-PHENYLALANINE | | (2S)-2-amino-3-[4-(sulfomethyl)phenyl]propanoic acid | C10 H13 N O5 S | 259.279 | c1cc(ccc1C[C@@H](C(=O)O)N)CS(=O)(=O)O | 11010698 | 0 | 30 | 1 | 30 | 6 | 1 |
| OEM | N-methyl-D-aspartic acid | | (2R)-2-(methylamino)butanedioic acid | C5 H9 N O4 | 147.129 | CN[C@H](CC(=O)O)C(=O)O | 22880 | 0 | 19 | 1 | 18 | 0 | 1 |
| NH2 | AMINO GROUP | | $l^{2}-azane | H2 N | 16.023 | [NH2] | 123329 | 0 | 3 | 0 | 2 | 0 | 37 |
| 1OZ | N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide | | ~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-1~{H}-indole-2-carboxamide | C25 H20 N4 O2 | 408.452 | CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5 | 443375 | 0 | 51 | 1 | 55 | 22 | 1 |
| OCA | Caprylic acid | Acidum octanoicum | octanoic acid | C8 H16 O2 | 144.211 | CCCCCCCC(=O)O | 135372298 | 0 | 26 | 0 | 25 | 0 | 2 |
| DHI | D-HISTIDINE | | (2R)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoic acid | C6 H10 N3 O2 | 156.162 | c1c([nH+]c[nH]1)C[C@H](C(=O)O)N | 5288059 | 1 | 21 | 1 | 21 | 5 | 1 |
| DTR | D-Tryptophan | - D-Tryptophan
- (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
- DTR
- (R)-tryptophan
| (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid | C11 H12 N2 O2 | 204.225 | c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N | 6923517 | 0 | 27 | 1 | 28 | 10 | 8 |
| DLY | D-Lysine | - (R)-2,6-diaminohexanoic acid
- D-Lysine
- D-2,6-Diaminohexanoic acid
- D-Lysin
| (2R)-2,6-diaminohexanoic acid | C6 H14 N2 O2 | 146.188 | C(CCN)C[C@H](C(=O)O)N | 57449 | 0 | 24 | 1 | 23 | 0 | 1 |
| Z99 | 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine | (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid | (1S,2S)-2-[(2S)-2-azanyl-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid | C20 H19 N O5 | 353.369 | c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N | 9819927 | 0 | 45 | 3 | 48 | 12 | 10 |
| 7IC | 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole | | 6-methyl-3-[(1~{S})-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1~{H}-indole | C21 H18 N2 O2 S | 362.445 | Cc1ccc2c(c1)[nH]c(c2[C@@H](C[N+](=O)[O-])c3cccs3)c4ccccc4 | 129407013 | 0 | 44 | 1 | 47 | 21 | 2 |
| CMS | CARBAMOYL SARCOSINE | | 2-(aminocarbonyl-methyl-amino)ethanoic acid | C4 H8 N2 O3 | 132.118 | CN(CC(=O)O)C(=O)N | 439375 | 0 | 17 | 0 | 16 | 0 | 2 |
| LMS | [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate | [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfamate | C10 H14 N6 O6 S | 346.32 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)N | 97576 | 0 | 37 | 4 | 39 | 10 | 2 |
| TMR | 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose | 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE; 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexose; 2,6-dideoxy-4-S-methyl-4-thio-D-ribo-hexose; 2,6-dideoxy-4-S-methyl-4-thio-ribo-hexose | (2R,4S,5S,6R)-6-methyl-5-methylsulfanyl-oxane-2,4-diol | C7 H14 O3 S | 178.249 | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)SC | 447846 | 0 | 25 | 4 | 25 | 0 | 2 |
| GLM | | | | | | | | | | | | | 2 |
| 55Z | 5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide | | 5-azanyl-~{N}-~{tert}-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide | C24 H30 N6 O3 S2 | 514.663 | CC(C)(C)NC(=O)c1c(c2c(nc(nc2s1)SC)c3cccc(c3)NC(=O)CN4CCOCC4)N | 9914457 | 0 | 65 | 0 | 68 | 16 | 1 |
| GGL | Glutamic acid | (S)-2-Aminopentanedioic acid | (2S)-2-azanylpentanedioic acid | C5 H9 N O4 | 147.129 | C(CC(=O)O)[C@@H](C(=O)O)N | 88747398 | 0 | 19 | 1 | 18 | 0 | 1 |
| VFD | Olodanrigan | EMA401; (3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | (3~{S})-2-(2,2-diphenylethanoyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid | C32 H29 N O5 | 507.576 | COc1ccc2c(c1OCc3ccccc3)C[C@H](N(C2)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O | 9937291 | 0 | 67 | 1 | 71 | 24 | 1 |
| VFP | 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione | | 6-(4-furo[3,2-c]pyridin-4-yloxy-2-methyl-phenyl)-1,5-dimethyl-pyrimidine-2,4-dione | C20 H17 N3 O4 | 363.367 | Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c4ccoc4ccn3 | 75202022 | 0 | 44 | 0 | 47 | 16 | 1 |
| SK0 | (1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | | (1~{R})-6-chloranyl-1-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol | C16 H16 Cl N O2 | 289.757 | c1ccc(cc1)[C@H]2CNCCc3c2cc(c(c3Cl)O)O | 12668019 | 0 | 36 | 1 | 38 | 12 | 2 |
| SK9 | (1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | | (1~{R})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | C18 H20 Cl N O2 | 317.81 | Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)C | 9995976 | 0 | 42 | 1 | 44 | 12 | 1 |
| OR9 | Apomorphine | (R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol | (6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol | C17 H17 N O2 | 267.322 | CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O | 6005 | 0 | 37 | 1 | 40 | 12 | 1 |
| VRJ | N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide | | ~{N}-~{tert}-butylsulfonyl-4-fluoranyl-2-[(3~{S},4~{R})-4-oxidanyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2~{H}-chromen-7-yl]benzamide | C26 H27 F N2 O5 S | 498.566 | CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F | 129208412 | 0 | 62 | 2 | 65 | 18 | 1 |
| WF1 | 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid | | 2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethanoylamino]ethoxy]ethoxy]ethanoic acid | C12 H24 N2 O7 | 308.328 | C(COCCOCC(=O)NCCOCCOCC(=O)O)N | 51340918 | 0 | 45 | 0 | 44 | 0 | 1 |
| XGD | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide | | ~{N}-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-phenyl]sulfonylamino]phenyl]ethyl]-2-(1,2,3-triazol-2-yl)benzamide | C33 H32 N6 O5 S | 624.709 | CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC | 155491009 | 0 | 77 | 0 | 81 | 29 | 1 |
| XTD | {2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone | | [2-azanyl-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone | C19 H10 Cl F6 N O S | 449.797 | c1cc(ccc1C(=O)c2c(csc2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl | 25263603 | 0 | 39 | 0 | 41 | 17 | 1 |
| YP4 | Cinacalcet | - Cinacalcet
- (R)-α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine
- N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine
- CNC
- Cinacalcet hydrochloride
| ~{N}-[(1~{R})-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine | C22 H22 F3 N | 357.412 | C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F | 156419 | 0 | 48 | 1 | 50 | 17 | 6 |
| ACE | ACETYL GROUP | | ethanal | C2 H4 O | 44.053 | CC=O | 177 | 0 | 7 | 0 | 6 | 0 | 10 |
| DCY | D-Cysteine | (2S)-2-amino-3-sulfanylpropanoic acid | (2S)-2-amino-3-sulfanyl-propanoic acid | C3 H7 N O2 S | 121.158 | C([C@H](C(=O)O)N)S | 92851 | 0 | 14 | 1 | 13 | 0 | 2 |
| YSS | 15R-methyl-prostaglandin D2 | (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid | (~{Z})-7-[(1~{R},2~{R},5~{S})-2-[(~{E},3~{R})-3-methyl-3-oxidanyl-oct-1-enyl]-5-oxidanyl-3-oxidanylidene-cyclopentyl]hept-5-enoic acid | C21 H34 O5 | 366.492 | CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O | 5283097 | 0 | 60 | 4 | 60 | 0 | 1 |
| ZQY | 2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine | | 2-methoxy-6-propyl-~{N}-[2-[4-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine | C20 H23 N7 O2 S | 425.507 | CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4 | 11669059 | 0 | 53 | 0 | 56 | 21 | 2 |
| 1IC | O-octanoyl-D-serine | | (2~{R})-2-azanyl-3-octanoyloxy-propanoic acid | C11 H21 N O4 | 231.289 | CCCCCCCC(=O)OC[C@H](C(=O)O)N | 162368291 | 0 | 37 | 1 | 36 | 0 | 1 |
| 1KD | Ibutamoren | - Ibutamoren mesylate
- 2-amino-n-(3-(benzyloxy)-1-(1-methanesulfonyl-1,2-dihydrospiro(indole-3,4'-piperidin)-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide
- 2-amino-n-((r)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide
- Ibutamoren
| 2-azanyl-2-methyl-~{N}-[(2~{R})-1-(1-methylsulfonylspiro[2~{H}-indole-3,4'-piperidine]-1'-yl)-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]propanamide | C27 H36 N4 O5 S | 528.664 | CC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N | 178024 | 0 | 73 | 1 | 76 | 12 | 1 |
| 4YI | 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide | | 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide | C19 H15 Cl N4 O2 | 366.801 | COc1cc(ccc1NC(=O)c2ccccc2Cl)/N=N/c3ccccn3 | | 0 | 41 | 0 | 43 | 18 | 1 |
| 7Y5 | Selatogrel | [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid; 4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester | [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid | C28 H39 N6 O8 P | 618.618 | CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC | 59534142 | 0 | 82 | 2 | 85 | 12 | 1 |
| 8E2 | Preladenant conjugate PSB-2113 | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate | C38 H52 N10 O9 | 792.881 | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6 | 162677683 | 0 | 109 | 0 | 114 | 25 | 1 |
| 8IM | 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide | | 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]pentyl]ethanamide | C52 H68 B F2 N13 O8 | 1,051.986 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc4ccc(cc4)N5CCN(CC5)CCn6c7c(cn6)c8nc(nn8c(n7)N)c9ccco9)C)C)(F)F | 162677684 | 0 | 144 | 0 | 152 | 30 | 1 |
| 3IQ | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium | | 3-[(3~{R})-3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-pyrrolo[2,3-b]pyridine | C13 H16 N3 | 214.286 | C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3 | 164575847 | 1 | 32 | 1 | 34 | 10 | 1 |
| 41Y | 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol | | 2-fluoranyl-4-[(1~{R})-6-methoxy-1-methyl-2-[(1~{S})-1-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-5-yl]-6-(2-methylpropylamino)phenol | C32 H41 F N2 O2 | 504.679 | C[C@@H]1c2ccc(c(c2CCN1[C@@H](C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC | 163183774 | 0 | 78 | 2 | 81 | 18 | 1 |
| 82L | 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid | | 2-[[4-[6-[[2,4-bis(fluoranyl)phenyl]methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid | C32 H32 F2 N6 O3 | 586.632 | CCn1cncc1Cn2c3cc(ccc3nc2CN4CCC(CC4)c5cccc(n5)OCc6ccc(cc6F)F)C(=O)O | 134611223 | 0 | 75 | 0 | 80 | 27 | 1 |
| 8IU | (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine | | (3~{R})-~{N},~{N}-dimethyl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-amine | C18 H21 N5 | 307.393 | CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4 | 95882507 | 0 | 44 | 1 | 47 | 16 | 2 |
| 8IX | N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine | | (2~{R})-2-[[(3~{S},5~{R})-3,5-dimethyl-1-adamantyl]carbonylamino]-3-phenyl-propanoic acid | C22 H29 N O3 | 355.471 | C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(=O)O)C | | 0 | 55 | 3 | 58 | 6 | 1 |
| 8QY | PZM21 | PZM21 | 1-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2~{S})-1-thiophen-3-ylpropan-2-yl]urea | C19 H27 N3 O2 S | 361.502 | C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc2ccc(cc2)O)N(C)C | 121596705 | 0 | 52 | 2 | 53 | 11 | 2 |
| 8RI | (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide | | (~{E})-~{N}-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-naphthalen-1-yl-prop-2-enamide | C24 H26 N2 O2 | 374.475 | CN(C)[C@@H](Cc1ccc(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3 | 162745306 | 0 | 54 | 1 | 56 | 17 | 1 |
| PEE | Phosphatidylethanolamine | DOPE | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate | C41 H78 N O8 P | 744.034 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC | 44251425 | 0 | 129 | 1 | 128 | 0 | 2 |
| EIJ | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate | | [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate | C47 H83 O13 P | 887.128 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC | | 0 | 144 | 5 | 144 | 0 | 2 |
| 9IG | 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine | | 3-(2-chlorophenyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]propan-1-amine | C18 H22 Cl N O | 303.826 | C[C@H](c1cccc(c1)OC)NCCCc2ccccc2Cl | 158797 | 0 | 43 | 1 | 44 | 12 | 3 |
| GJ9 | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium | | 4-[6-methyl-8-[4-[[2-(4-oxidanylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]quinolin-7-yl]oxybutanoic acid | C28 H38 N5 O4 S | 540.697 | Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O | 164575505 | 1 | 76 | 0 | 80 | 16 | 3 |
| A6F | Danavorexton | - Methyl (2R,3S)-3-[(Methylsulfonyl)Amino]-2-{[(Cis-4-Phenylcyclohexyl)Oxy]Methyl}Piperidine-1-Carboxylate
- Methyl (2r,3s)-3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)piperidine-1-carboxylate
- 1-piperidinecarboxylic acid, 3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)-, methyl ester, (2r,3s)-
- Danavorexton
| methyl (2~{R},3~{S})-3-(methylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate | C21 H32 N2 O5 S | 424.554 | COC(=O)N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3)NS(=O)(=O)C | | 0 | 61 | 2 | 63 | 6 | 2 |
| 8EH | (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide | | (1~{R},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide | C24 H27 N7 O5 S | 525.58 | Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(cn4)C)O | 122701908 | 0 | 64 | 2 | 67 | 23 | 3 |
| EIG | Mitragynine pseudoindoxyl | methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate | methyl (~{E})-2-[(2~{S},8'~{a}~{S})-6'-ethyl-4-methoxy-3-oxidanylidene-spiro[1~{H}-indole-2,1'-3,5,6,7,8,8~{a}-hexahydro-2~{H}-indolizine]-7'-yl]-3-methoxy-prop-2-enoate | C23 H30 N2 O5 | 414.495 | CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C(=O)OC)C(=O)c4c(cccc4OC)N3 | 44301701 | 0 | 60 | 4 | 63 | 6 | 1 |
| EID | Lofentanil | methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate | methyl (3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate | C25 H32 N2 O3 | 408.533 | CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)CCc3ccccc3)C(=O)OC | 10070040 | 0 | 62 | 2 | 64 | 12 | 1 |
| FUI | N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea | | 1-(4-chlorophenyl)-3-(1-methyl-3-oxidanylidene-2-phenyl-5-propan-2-yl-pyrazol-4-yl)urea | C20 H21 Cl N4 O2 | 384.859 | CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl | 24776341 | 0 | 48 | 0 | 50 | 12 | 1 |
| ACH | Acetylcholine | - Acetylcholine
- Choline acetate
- ACh
- O-Acetylcholine
- Acetylcholine chloride
| 2-acetyloxyethyl-trimethyl-azanium | C7 H16 N O2 | 146.207 | CC(=O)OCC[N+](C)(C)C | 187 | 1 | 26 | 0 | 25 | 0 | 4 |
| Z41 | (2S)-3-hydroxypropane-1,2-diyl dihexadecanoate | | [(2S)-2-hexadecanoyloxy-3-oxidanyl-propyl] hexadecanoate | C35 H68 O5 | 568.911 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC | 644078 | 0 | 108 | 1 | 107 | 0 | 2 |
| NKP | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate | 18:1 LPA; oleoyl lysophosphatidic acid | [(2R)-2-hydroxy-3-phosphonooxy-propyl] (E)-octadec-9-enoate | C21 H41 O7 P | 436.52 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O | 49837858 | 0 | 70 | 1 | 69 | 0 | 3 |
| IUE | 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide | | 3-azanyl-5-chloranyl-~{N}-cyclopropyl-6-methoxy-4-methyl-thieno[2,3-b]pyridine-2-carboxamide | C13 H14 Cl N3 O2 S | 311.787 | Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N | 11536903 | 0 | 34 | 0 | 36 | 10 | 1 |
| IUI | 5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide | | 5-azanyl-3,4-dimethyl-~{N}-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide | C17 H15 F3 N4 O3 S2 | 444.451 | Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C | 73774630 | 0 | 44 | 0 | 46 | 16 | 1 |
| KKF | 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one | | 8-[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one | C23 H21 Cl3 N2 O3 | 479.783 | c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl | 126843232 | 0 | 52 | 0 | 55 | 12 | 1 |
| KJX | (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol | | (3~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol | C27 H46 O3 | 418.652 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C | 11954197 | 0 | 76 | 9 | 79 | 0 | 1 |
| KZR | N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | ~{N}-(6-carbamimidamidohexyl)-~{N}-[1-(2-phenylethyl)piperidin-4-yl]propanamide | C23 H39 N5 O | 401.589 | [H]/N=C(\N)/NCCCCCCN(C1CCN(CC1)CCc2ccccc2)C(=O)CC | 10363696 | 0 | 68 | 0 | 69 | 6 | 1 |
| L0X | N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | ~{N}-(5-carbamimidamidopentyl)-~{N}-[1-(2-phenylethyl)piperidin-4-yl]propanamide | C22 H37 N5 O | 387.562 | [H]/N=C(/N)\NCCCCCN(C1CCN(CC1)CCc2ccccc2)C(=O)CC | 163201242 | 0 | 65 | 0 | 66 | 6 | 1 |
| NG0 | Alvimopan | Alvimopan | 2-[[(2~{S})-2-[[(3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]methyl]-3-phenyl-propanoyl]amino]ethanoic acid | C25 H32 N2 O4 | 424.533 | C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O | 5488548 | 0 | 63 | 3 | 65 | 12 | 1 |
| NN6 | ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide | | ~{N}-[bis(azanyl)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide | C17 H14 F4 N4 O | 366.313 | c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F | 60152964 | 0 | 40 | 0 | 42 | 12 | 1 |
| 8K3 | 3-(2-azanylethyl)-1H-indole-5-carboxamide | | 3-(2-azanylethyl)-1~{H}-indole-5-carboxamide | C11 H13 N3 O | 203.24 | c1cc2c(cc1C(=O)N)c(c[nH]2)CCN | 1809 | 0 | 28 | 0 | 29 | 10 | 3 |
| D6M | N-hexadecanoyl-L-glutamic acid | | (2S)-2-(hexadecanoylamino)pentanedioic acid | C21 H39 N O5 | 385.538 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O | 161955 | 0 | 66 | 1 | 65 | 0 | 8 |
| 5XI | methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate | | methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate | C20 H28 N4 O3 | 372.461 | CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC | 9864275 | 0 | 55 | 0 | 58 | 6 | 1 |
| 6IB | 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine | | 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine | C32 H45 N3 O3 | 519.718 | CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC | 2855 | 0 | 83 | 0 | 85 | 18 | 3 |
| TYC | L-tyrosinamide | - Tyrosine amide
- Tyrosinamide
- (2S)-2-amino-3-(4-hydroxyphenyl)propanamide
- L-Tyrosine amide
- L-tyrosinamide
| (2S)-2-amino-3-(4-hydroxyphenyl)propanamide | C9 H12 N2 O2 | 180.204 | c1cc(ccc1C[C@@H](C(=O)N)N)O | 151243 | 0 | 25 | 1 | 25 | 6 | 6 |
| 7I4 | 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid | | 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid | C23 H24 F N3 O3 | 409.453 | CC(C)Cc1ccc(cc1)c2nc(no2)c3ccc(c(c3)F)CN4CC(C4)C(=O)O | 117972004 | 0 | 54 | 0 | 57 | 17 | 2 |
| LTB | Leukotriene B4 | | (5S,6Z,8E,10E,12R,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid | C20 H32 O4 | 336.466 | CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O | 5280492 | 0 | 56 | 2 | 55 | 0 | 1 |
| 7RU | Cariprazine | Cariprazine | 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea | C21 H32 Cl2 N4 O | 427.411 | CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl | | 0 | 60 | 0 | 62 | 6 | 1 |
| 7ZQ | 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide | | 3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide | C17 H17 Cl N2 O2 | 316.782 | C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl | 2548547 | 0 | 39 | 1 | 40 | 12 | 4 |
| K4Q | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate | | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate | C11 H21 N O3 | 215.289 | CCCCCCCC(=O)OC[C@@H](C=O)N | 155312307 | 0 | 36 | 1 | 35 | 0 | 1 |
| BAL | beta-Alanine | 3-aminopropanoic acid | 3-azanylpropanoic acid | C3 H7 N O2 | 89.093 | C(CN)C(=O)O | 239 | 0 | 13 | 0 | 12 | 0 | 3 |
| NLN | NORLEUCINE AMIDE | 2-AMINO-HEXANOIC ACID AMIDE | (2S)-2-aminohexanamide | C6 H14 N2 O | 130.188 | CCCC[C@@H](C(=O)N)N | 445699 | 0 | 23 | 1 | 22 | 0 | 1 |
| 8B8 | (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide | | (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide | C32 H36 N6 O5 | 584.665 | C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-] | 9829828 | 0 | 79 | 1 | 83 | 22 | 1 |
| W96 | N-pyridin-4-ylisoquinolin-4-amine | | ~{N}-pyridin-4-ylisoquinolin-4-amine | C14 H11 N3 | 221.257 | c1ccc2c(c1)cncc2Nc3ccncc3 | 164946675 | 0 | 28 | 0 | 30 | 17 | 1 |
| W58 | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine | | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine | C13 H15 N | 185.265 | c1cc2c(cc1C3=CCCNC3)CC2 | 164946676 | 0 | 29 | 0 | 31 | 6 | 1 |
| 91Q | 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol | | 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol | C12 H16 N2 O | 204.268 | CN(C)CCc1c[nH]c2c1c(ccc2)O | 4980 | 0 | 31 | 0 | 32 | 10 | 2 |
| 92S | Lumateperone | lumateperone | 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one | C24 H28 F N3 O | 393.497 | CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCC(=O)c5ccc(cc5)F | 21302490 | 0 | 57 | 2 | 61 | 12 | 1 |
| 93F | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene | | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene | C24 H31 N3 O | 377.522 | CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC | 162421364 | 0 | 59 | 2 | 63 | 12 | 1 |
| 8VP | MBX-2982 | MBX-2982 | 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole | C22 H24 N8 O S | 448.544 | CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5 | 25025505 | 0 | 56 | 0 | 60 | 22 | 1 |
| 8WL | N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine | AR231453 | ~{N}-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine | C21 H24 F N7 O5 S | 505.523 | CC(C)c1nc(on1)C2CCN(CC2)c3c(c(ncn3)Nc4ccc(cc4F)S(=O)(=O)C)[N+](=O)[O-] | 24939268 | 0 | 59 | 0 | 62 | 17 | 1 |
| 9FI | ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide | | ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide | C33 H41 N5 O2 | 539.711 | c1ccc2c(c1)C=CC23CCN(CC3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)NC[C@@H]6CCC[C@@H](C6)CN | 9915239 | 0 | 81 | 3 | 86 | 16 | 1 |
| CWY | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | (1~{S},2~{S},4~{S},5~{R},6~{S})-2-azanyl-4-[(3-methoxyphenyl)carbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | C16 H18 N2 O6 | 334.324 | COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N | 60096231 | 0 | 42 | 5 | 44 | 6 | 1 |
| LPD | L-PROLINAMIDE | | (2S)-pyrrolidine-2-carboxamide | C5 H10 N2 O | 114.146 | C1C[C@H](NC1)C(=O)N | 111306 | 0 | 18 | 1 | 18 | 0 | 1 |
| K6G | [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate | | [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate | C24 H51 N O7 P | 496.638 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N](C)(C)C)O | | 0 | 84 | 1 | 83 | 0 | 3 |
| 4PH | 4-methyl-L-phenylalanine | | (2S)-2-azanyl-3-(4-methylphenyl)propanoic acid | C10 H13 N O2 | 179.216 | Cc1ccc(cc1)C[C@@H](C(=O)O)N | 151513 | 0 | 26 | 1 | 26 | 6 | 1 |
| RGI | METHYLCARBAMIC ACID | | methylcarbamic acid | C2 H5 N O2 | 75.067 | CNC(=O)O | 30536 | 0 | 10 | 0 | 9 | 0 | 1 |
| 86W | Tavapadon | Tavapadon | 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione | C19 H16 F3 N3 O3 | 391.344 | Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(cccn3)C(F)(F)F | 86764100 | 0 | 44 | 0 | 46 | 12 | 1 |
| BYI | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid | | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid | C54 H52 N4 O16 S2 | 1,077.138 | CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)OC(C)(C)C)c6ccc(c(c6)OC)OC(=O)c7c ccs7)C(=O)O | | 0 | 128 | 0 | 134 | 34 | 1 |
| WB2 | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid | | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid | C52 H48 N4 O14 S2 | 1,017.086 | CC(C)C(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)C(C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(= O)O | | 0 | 120 | 2 | 126 | 34 | 1 |
| EI5 | 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid | | 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid | C23 H23 Cl N2 O3 | 410.893 | c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c3cccc(c3)Cl)O | 67469417 | 0 | 52 | 1 | 54 | 18 | 1 |
| FI7 | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid | | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid | C19 H22 N4 O5 | 386.402 | CC(C)(Cc1nc(no1)c2ccc(cn2)O)C(=O)NC3=C(CCCC3)C(=O)O | 135416394 | 0 | 50 | 0 | 52 | 11 | 7 |
| G1I | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol | | (5~{R},6~{R})-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol | C11 H15 N O3 | 209.242 | CN[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O | 12353638 | 0 | 30 | 2 | 31 | 6 | 79 |
| AND | Prasterone | DHEA | (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one | C19 H28 O2 | 288.424 | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 5881 | 0 | 49 | 6 | 52 | 0 | 3 |
| I8B | (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid | | (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid | C24 H28 N4 O4 S | 468.569 | [H]/N=C(/[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\O | 11442741 | 0 | 61 | 2 | 63 | 17 | 1 |
| GI9 | tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate | L-054,52 | ~{tert}-butyl (2~{S})-6-azanyl-2-[[(2~{R},3~{S})-3-(1~{H}-indol-3-yl)-2-[[4-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate | C35 H47 N7 O5 | 645.792 | C[C@@H](c1c[nH]c2c1cccc2)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O | 15965425 | 0 | 94 | 3 | 98 | 16 | 1 |
| PPN | PARA-NITROPHENYLALANINE | | (2S)-2-amino-3-(4-nitrophenyl)propanoic acid | C9 H10 N2 O4 | 210.187 | c1cc(ccc1C[C@@H](C(=O)O)N)[N+](=O)[O-] | 6920554 | 0 | 25 | 1 | 25 | 6 | 1 |
| DTY | D-Tyrosine | - (R)-3-(p-Hydroxyphenyl)alanine
- D-Tyrosin
- D-Tyr
- (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
- D-Tyrosine
| (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid | C9 H11 N O3 | 181.189 | c1cc(ccc1C[C@H](C(=O)O)N)O | 6919035 | 0 | 24 | 1 | 24 | 6 | 2 |
| IA1 | 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid | | 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid | C32 H36 Cl N3 O5 S | 610.163 | Cc1cc(c2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(c(s3)CCC4CCCCC4)c5cc(c(cc5OC)Cl)OC)C | 9852833 | 0 | 78 | 0 | 82 | 21 | 1 |
| SY9 | Strychnine | Strychnine | | C21 H22 N2 O2 | 334.412 | c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5 | 441071 | 0 | 47 | 7 | 53 | 6 | 1 |
| H8I | [2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone | | [2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone | C21 H16 Cl2 N2 O2 | 399.27 | c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl | 46195848 | 0 | 43 | 0 | 46 | 18 | 1 |
| WJS | (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid | | (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid | C24 H20 N O9 P | 497.391 | [C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OC[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3])O | | 0 | 55 | 2 | 54 | 0 | 1 |
| HOI | ~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide | | ~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide | C31 H29 N3 O5 | 523.579 | CC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc(c4C(=O)N3Cc5ccccc5)O | 118685720 | 0 | 68 | 1 | 72 | 24 | 2 |
| I5D | 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide | | 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide | C19 H17 N5 O2 S | 379.436 | c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3 | 11717831 | 0 | 44 | 0 | 46 | 12 | 2 |
| LSC | (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide | | trimethyl-[2-[[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium | C26 H53 N O7 P | 522.675 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O | 5313986 | 1 | 88 | 1 | 87 | 0 | 1 |
| I7J | propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate | | propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate | C21 H24 F N5 O5 S | 477.509 | CC(C)OC(=O)N1CCC(CC1)Oc2c3cnn(c3ncn2)c4ccc(cc4F)S(=O)(=O)C | 11705608 | 0 | 57 | 0 | 60 | 16 | 1 |
| OH | Hydroxide ion | - Hydroxide ion
- Oxidanide
- Hydroxide
| hydroxide | H O | 17.007 | [OH-] | 961 | -1 | 2 | 0 | 1 | 0 | 1 |
| IUD | Paltusotine | 3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile | 3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile | C27 H22 F2 N4 O | 456.487 | c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c4)F)F)N5CCC(CC5)N)O)C#N | 134168328 | 0 | 56 | 0 | 60 | 23 | 1 |
| THO | L-Threoninol | L-Threoninol | (2R,3R)-2-aminobutane-1,3-diol | C4 H11 N O2 | 105.136 | C[C@H]([C@@H](CO)N)O | 2033049 | 0 | 18 | 2 | 17 | 0 | 1 |
| ITF | 2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate | | 2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate | C6 H10 N4 S | 170.235 | [H]/N=C(\N)/SCCc1cnc[nH]1 | 3692 | 0 | 21 | 0 | 21 | 5 | 2 |
| IVB | Nalfurafine | ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide | (~{E})-~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-prop-2-enamide | C28 H32 N2 O5 | 476.564 | CN([C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7 | 6445230 | 0 | 67 | 5 | 73 | 11 | 1 |
| IYF | 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine | | 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1~{H}-indol-3-yl)methylideneamino]guanidine | C20 H22 Cl N5 O | 383.875 | [H]/N=C(\NCCc1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O | 138319674 | 0 | 49 | 0 | 51 | 16 | 1 |
| IYM | [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone | | [(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone | C28 H35 N3 O5 | 493.595 | CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5 | 166625060 | 0 | 71 | 1 | 75 | 16 | 1 |
| JGX | Tamsulosin | (R)-(−)-tamsulosin | 5-[(2~{R})-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide | C20 H28 N2 O5 S | 408.512 | CCOc1ccccc1OCCN[C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC | 129211 | 0 | 56 | 1 | 57 | 12 | 1 |
| K6L | [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate | | [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate | C20 H34 N O6 P | 415.461 | CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)COP(=O)(O)O | 141702624 | 0 | 62 | 1 | 62 | 6 | 6 |
| B2O | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid | | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]butanoic acid | C26 H30 N O3 | 404.521 | c1ccc2c(c1)cccc2CCOc3cccc4c3CC[NH+](CC4)CCCC(=O)O | 164607208 | 1 | 60 | 0 | 63 | 17 | 1 |
| U30 | Etrumadenant | Etrumadenant | 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile | C23 H22 N8 O | 426.474 | Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N | 135242184 | 0 | 54 | 0 | 57 | 23 | 3 |
| LJX | (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol | | (2~{R},3~{R},4~{R})-2-(6-azanyl-2-hex-1-ynyl-8-thiophen-2-yl-purin-9-yl)oxolane-3,4-diol | C19 H21 N5 O3 S | 399.467 | CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N | 164885960 | 0 | 49 | 3 | 52 | 15 | 2 |
| T4U | Lorcaserin | Lorcaserin | (5~{R})-7-chloranyl-5-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepine | C11 H14 Cl N | 195.689 | C[C@H]1CNCCc2c1cc(cc2)Cl | 11658860 | 0 | 27 | 1 | 28 | 6 | 3 |
| TKO | (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine | | 6-bromanyl-4-(furan-2-yl)quinazolin-2-amine | C12 H8 Br N3 O | 290.115 | c1cc(oc1)c2c3cc(ccc3nc(n2)N)Br | 105526064 | 0 | 25 | 0 | 27 | 16 | 1 |
| U39 | 2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide | | 2-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)benzamide | C18 H20 N2 O4 S | 360.427 | CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3 | 71598556 | 0 | 45 | 0 | 47 | 12 | 1 |
| U2U | N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide | | ~{N}-[2-(1-azanylisoquinolin-6-yl)oxy-4-methyl-phenyl]-2-methoxy-benzenesulfonamide | C23 H21 N3 O4 S | 435.496 | Cc1ccc(c(c1)Oc2ccc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC | 139030531 | 0 | 52 | 0 | 55 | 23 | 2 |
| U99 | methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate | | methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(furan-3-yl)-9-(methoxymethoxy)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate | C23 H30 O8 | 434.48 | C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCOC)C)c4ccoc4 | 44456192 | 0 | 61 | 7 | 64 | 5 | 2 |
| U9I | methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate | | methyl (3~{R})-4-[2-(3,4-dichlorophenyl)ethanoyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate | C19 H25 Cl2 N3 O3 | 414.326 | COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl | 6603856 | 0 | 52 | 1 | 54 | 6 | 2 |
| U8S | 3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine | | (2~{S})-2-azanyl-3-[(2~{S})-2-oxidanyl-2,3-dihydro-1~{H}-imidazol-4-yl]propanoic acid | C6 H11 N3 O3 | 173.17 | C1=C(N[C@H](N1)O)C[C@@H](C(=O)O)N | 168719763 | 0 | 23 | 2 | 23 | 0 | 1 |
| WEC | 11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine | | 6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine | C18 H20 N4 | 292.378 | CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4 | 16103 | 0 | 42 | 0 | 45 | 12 | 2 |
| WE9 | 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine | | 3-chloranyl-6-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine | C18 H19 Cl N4 O | 342.823 | C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-] | 135445691 | 0 | 43 | 0 | 46 | 12 | 1 |
| 7V7 | Fentanyl | Fentanila | ~{N}-phenyl-~{N}-[1-(2-phenylethyl)piperidin-4-yl]propanamide | C22 H28 N2 O | 336.471 | CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3 | 3345 | 0 | 53 | 0 | 55 | 12 | 1 |
| MOI | Morphine | (5α,6α)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol | n/a | C17 H19 N O3 | 285.338 | C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O | 5288826 | 0 | 40 | 5 | 44 | 6 | 1 |
| WH2 | Oliceridine | Oliceridine | ~{N}-[(3-methoxythiophen-2-yl)methyl]-2-[(9~{R})-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine | C22 H30 N2 O2 S | 386.551 | COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4 | 66553195 | 0 | 57 | 1 | 60 | 11 | 1 |
| WH9 | 5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one | | 5,6-bis(chloranyl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one | C19 H18 Cl3 N3 O | 410.725 | c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl | 130431397 | 0 | 44 | 0 | 47 | 12 | 1 |
| HXA | Doconexent | Doconexent sodium | (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid | C22 H32 O2 | 328.488 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O | 445580 | 0 | 56 | 0 | 55 | 0 | 5 |
| PPI | Propanoic acid | - Propionic acid
- Sodium propionate
- Propanoic acid
| propanoic acid | C3 H6 O2 | 74.079 | CCC(=O)O | 1032 | 0 | 11 | 0 | 10 | 0 | 1 |
| DTH | D-THREONINE | | (2R,3S)-2-amino-3-hydroxy-butanoic acid | C4 H9 N O3 | 119.119 | C[C@@H]([C@H](C(=O)O)N)O | 6995277 | 0 | 17 | 2 | 16 | 0 | 1 |
| XT9 | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol | | (4~{S},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{R})-7-azanyl-3-propyl-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},9-diol | C19 H26 N2 O3 | 330.421 | CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@]3([C@@H]1C5)O)N)O | 169491067 | 0 | 50 | 5 | 54 | 6 | 1 |
| SRW | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol | | 2-[[2-(1-fluoranylcyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methyl-amino]ethanol | C26 H31 F N4 O2 | 450.548 | CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC | 118610427 | 0 | 64 | 0 | 68 | 17 | 4 |
| XNO | Xanomeline | (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine | 3-hexoxy-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2,5-thiadiazole | C14 H23 N3 O S | 281.417 | CCCCCCOc1c(nsn1)C2=CCCN(C2)C | 60809 | 0 | 42 | 0 | 43 | 5 | 1 |
| YI9 | 6-(octylamino)pyrimidine-2,4(3H,5H)-dione | | 6-(octylamino)-5~{H}-pyrimidine-2,4-dione | C12 H21 N3 O2 | 239.314 | CCCCCCCCNC1=NC(=O)NC(=O)C1 | 125356668 | 0 | 38 | 0 | 38 | 0 | 1 |
| LPC | [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE | | 2-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium | C22 H47 N O7 P | 468.585 | CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O | 444675 | 1 | 78 | 2 | 77 | 0 | 1 |
| YN9 | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid | | 3-[4-[[5-fluoranyl-2-(4-methylphenyl)phenyl]methoxy]phenyl]propanoic acid | C23 H21 F O3 | 364.409 | Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F | 57522038 | 0 | 48 | 0 | 50 | 18 | 4 |
| YVF | methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate | | methyl (2~{R})-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbonylamino]-2-thiophen-2-yl-propanoate | C20 H18 F3 N3 O3 S | 437.435 | Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)(c3cccs3)C(=O)OC | 170838490 | 0 | 48 | 1 | 50 | 16 | 1 |
| YX9 | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one | | (5~{S})-5-[(3~{R})-4,4-bis(fluoranyl)-3-oxidanyl-4-phenyl-butyl]-1-[6-(1~{H}-1,2,3,4-tetrazol-5-yl)hexyl]pyrrolidin-2-one | C21 H29 F2 N5 O2 | 421.484 | c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F | 25014543 | 0 | 59 | 2 | 61 | 11 | 1 |
| Z2C | 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid | | 4-[2-[(1~{R},2~{R},3~{R},5~{S})-2-[(3~{S})-4-[3-(methoxymethyl)phenyl]-3-oxidanyl-butyl]-3,5-bis(oxidanyl)cyclopentyl]ethylsulfanyl]butanoic acid | C23 H36 O6 S | 440.593 | COCc1cccc(c1)C[C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCCCC(=O)O)O)O)O | 169501697 | 0 | 66 | 5 | 67 | 6 | 1 |
| YZV | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol | | (2~{S},5~{R})-5-[(~{E},3~{S})-4,4-bis(fluoranyl)-3-oxidanyl-4-phenyl-but-1-enyl]-1-[6-(1~{H}-1,2,3,4-tetrazol-5-yl)hexyl]pyrrolidin-2-ol | C21 H29 F2 N5 O2 | 421.484 | c1ccc(cc1)C([C@H](/C=C/[C@H]2CC[C@@H](N2CCCCCCc3[nH]nnn3)O)O)(F)F | 169501698 | 0 | 59 | 3 | 61 | 11 | 1 |
| ZI5 | (5Z,8Z,11Z,13S,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-13-methylicosa-5,8,11,14-tetraenamide | | (5~{Z},8~{Z},11~{Z},13~{S},14~{Z})-13-methyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]icosa-5,8,11,14-tetraenamide | C24 H41 N O2 | 375.588 | CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO | 145964903 | 0 | 68 | 2 | 67 | 0 | 1 |
| JQR | ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide | | ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide | C20 H19 N3 O4 S | 397.448 | Cc1ccc(cn1)C(=O)Nc2nc(c(s2)C(=O)C3CCOCC3)c4ccco4 | 23144148 | 0 | 47 | 0 | 50 | 16 | 1 |
| JQ9 | Istradefylline | istradefylline | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione | C20 H24 N4 O4 | 384.429 | CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C(=O)N(C1=O)CC | 5311037 | 0 | 52 | 0 | 54 | 11 | 1 |
| CW9 | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | C21 H28 Br N5 O4 | 494.382 | Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC | 44517108 | 0 | 59 | 0 | 61 | 16 | 1 |
| 0JS | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | C23 H30 Br N5 O2 | 488.421 | CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C | 168477797 | 0 | 61 | 0 | 64 | 16 | 1 |
| 0VI | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine | | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine | C23 H27 Br F6 N5 O2 | 599.387 | CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C | 168477862 | 0 | 64 | 1 | 66 | 12 | 1 |
| KNF | Olorinab | (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide | (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanidylpyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide | C18 H23 N5 O3 | 357.407 | CC(C)(C)[C@@H](CO)NC(=O)c1c2c(n(n1)c3c[n+](ccn3)[O-])[C@H]4C[C@H]4C2 | 60164925 | 0 | 49 | 3 | 52 | 11 | 1 |
| KO3 | Onternabez | - [(1S,2S,5S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol
- Onternabez
| [(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol | C27 H42 O3 | 414.621 | CCCCCCC(C)(C)c1cc(c(c(c1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC | 11553430 | 0 | 72 | 3 | 74 | 6 | 1 |
| KO8 | 1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione | | 1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione | C25 H31 F N4 O3 | 454.537 | CC(C)CN1C(=O)CN(C1=O)Cc2ccc(cc2)c3ccc(c(n3)CNC4CCOCC4)F | 46219896 | 0 | 64 | 0 | 67 | 12 | 1 |
| KHF | PCO-371 | 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione | 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione | C29 H32 F3 N5 O6 S | 635.654 | Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C | 76283707 | 0 | 76 | 0 | 80 | 12 | 2 |
| NIO | Niacin | m-pyridinecarboxylic acid | pyridine-3-carboxylic acid | C6 H5 N O2 | 123.109 | c1cc(cnc1)C(=O)O | 938 | 0 | 14 | 0 | 14 | 6 | 8 |
| WPT | 3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid | | 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid | C22 H21 N O3 | 347.407 | c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O)O | 11595431 | 0 | 47 | 0 | 49 | 18 | 1 |
| WYB | Lodoxamide | Lodoxamide | 2-[[3-(carboxycarbonylamino)-2-chloranyl-5-cyano-phenyl]amino]-2-oxidanylidene-ethanoic acid | C11 H6 Cl N3 O6 | 311.635 | c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N | 44564 | 0 | 27 | 0 | 27 | 6 | 1 |
| 4AI | (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide | PS372424 | (3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide | n/a | 588.74 | [H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4 | 12000484 | 0 | 87 | 2 | 90 | 12 | 1 |
| 4IE | [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium | VUF11222 | [4-(2-bromophenyl)phenyl]methyl-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium | C25 H31 Br N | 425.424 | CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C | 71459295 | 1 | 58 | 2 | 61 | 12 | 1 |
| 43I | 3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide | | 3-azanyl-6-chloranyl-5-[(3~{S})-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide | C23 H31 Cl2 N7 O | 492.445 | CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl | 11995774 | 0 | 64 | 1 | 67 | 12 | 1 |
| 140 | N-hexadecanoylglycine | N-hexadecanoylglycine | 2-(hexadecanoylamino)ethanoic acid | C18 H35 N O3 | 313.475 | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 151008 | 0 | 57 | 0 | 56 | 0 | 1 |
| 9HO | 9(S)-HODE | - 9(S)-HODE
- 9S-Hode
- alpha-Dimorphecolic acid
- (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
| (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid | C18 H32 O3 | 296.445 | CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O | 5312830 | 0 | 53 | 1 | 52 | 0 | 1 |
| NFI | 3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid | | 3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid | C20 H17 N O5 | 351.353 | Cc1c2cc(ccc2oc1C(=O)O)NC(=O)CCC(=O)c3ccccc3 | 168654812 | 0 | 43 | 0 | 45 | 16 | 1 |
| O6F | N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide | | ~{N}-~{tert}-butyl-~{N}-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide | C26 H33 N3 O3 S | 467.624 | CCN(C(=O)c1nc(c-2n1CCc3c2cc(c(c3)OC)OC(C)C)c4cccs4)C(C)(C)C | 67530240 | 0 | 66 | 0 | 69 | 16 | 1 |
| OJX | 5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid | | 5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid | C6 H7 N2 O3 | 155.131 | Cc1cnc(c[n+]1O)C(=O)O | 59806020 | 1 | 18 | 0 | 18 | 6 | 4 |
| OKL | 8-chloranyl-3-pentyl-7H-purine-2,6-dione | | 8-chloranyl-3-pentyl-7~{H}-purine-2,6-dione | C10 H13 Cl N4 O2 | 256.689 | CCCCCN1c2c([nH]c(n2)Cl)C(=O)NC1=O | 46215799 | 0 | 30 | 0 | 31 | 5 | 5 |
| ERY | Erythromycin | Eritromicina | (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione | C37 H67 N O13 | 733.927 | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H] 3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O | 12560 | 0 | 118 | 18 | 120 | 0 | 1 |
| 7NR | 9-Hydroxyoctadecanoic acid | 9-Hydroxystearic acid | (9~{S})-9-oxidanyloctadecanoic acid | C18 H36 O3 | 300.477 | CCCCCCCCC[C@@H](CCCCCCCC(=O)O)O | 9601093 | 0 | 57 | 1 | 56 | 0 | 1 |
| EIC | Linoleic acid | Potassium linolate | (9Z,12Z)-octadeca-9,12-dienoic acid | C18 H32 O2 | 280.445 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O | 5280450 | 0 | 52 | 0 | 51 | 0 | 1 |
| OLA | OLEIC ACID | | (Z)-octadec-9-enoic acid | C18 H34 O2 | 282.461 | CCCCCCCC\C=C/CCCCCCCC(=O)O | 445639 | 0 | 54 | 0 | 53 | 0 | 1 |
| EPA | Icosapent | Timnodonic acid | (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid | C20 H30 O2 | 302.451 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O | 446284 | 0 | 52 | 0 | 51 | 0 | 1 |
| P8A | 5-butyl-1~{H}-pyrazole-3-carboxylic acid | | 5-butyl-1~{H}-pyrazole-3-carboxylic acid | C8 H12 N2 O2 | 168.193 | CCCCc1cc(n[nH]1)C(=O)O | 6485181 | 0 | 24 | 0 | 24 | 5 | 1 |
| P9X | (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid | Acifran | (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid | C12 H10 O4 | 218.205 | C[C@@]1(C(=O)C=C(O1)C(=O)O)c2ccccc2 | 76969700 | 0 | 26 | 1 | 27 | 6 | 3 |
| 87Q | Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid | 7-[3,5-Dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E},3~{S})-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid | C21 H36 O5 | 368.508 | CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O | 5281075 | 0 | 62 | 5 | 62 | 0 | 1 |
| 7WT | Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid | 7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-bis(oxidanyl)-2-[(3~{R})-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid | C23 H34 O5 | 390.513 | c1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O | 6441636 | 0 | 62 | 5 | 63 | 6 | 3 |
| R5F | Rotigotine | (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol | (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol | C19 H25 N O S | 315.473 | CCCN(CCc1cccs1)[C@H]2CCc3c(cccc3O)C2 | 59227 | 0 | 47 | 1 | 49 | 11 | 5 |
| 8IA | ~{N},~{N}-dimethylcyclohexanamine | | ~{N},~{N}-dimethylcyclohexanamine | C8 H17 N | 127.227 | CN(C)C1CCCCC1 | 7415 | 0 | 26 | 0 | 26 | 0 | 1 |
| UGU | Dinoprost | Dinoprost; Prostaglandin F2a; PGF2alpha | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-bis(oxidanyl)-2-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid | C20 H34 O5 | 354.481 | CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O | 5280363 | 0 | 59 | 5 | 59 | 0 | 2 |
| S2F | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid | Tafluprost acid | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid | C22 H28 F2 O5 | 410.452 | c1ccc(cc1)OCC(/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)(F)F | 9978917 | 0 | 57 | 4 | 58 | 6 | 1 |
| SPD | Spermidine | N-(3-Aminopropyl)-1,4-butane-diamine | N-(3-aminopropyl)butane-1,4-diamine | C7 H19 N3 | 145.246 | C(CCNCCCN)CN | 1102 | 0 | 29 | 0 | 28 | 0 | 2 |
| PEA | Phenethylamine | β-phenethylamine | phenethylazanium | C8 H12 N | 122.188 | c1ccc(cc1)CC[NH3+] | 448751 | 1 | 21 | 0 | 21 | 6 | 5 |
| S6R | 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid | | 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid | C34 H31 Cl N2 O5 | 583.073 | c1ccc(cc1)COc2ccc(cc2)CC(=O)NC3(CCN(CC3)C(=O)c4ccc(cc4)c5cccc(c5)Cl)C(=O)O | 169422747 | 0 | 73 | 0 | 77 | 24 | 1 |
| TJR | [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate | | [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate | C21 H43 O7 P | 438.536 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O | 9547179 | 0 | 72 | 1 | 71 | 0 | 1 |
| UBL | [(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate | | [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate | C21 H41 O7 P | 436.52 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O | 5311263 | 0 | 70 | 1 | 69 | 0 | 2 |
| HXD | (3R)-3-HYDROXYDODECANOIC ACID | 3-OH-DODECANOATE | (3R)-3-hydroxydodecanoic acid | C12 H24 O3 | 216.317 | CCCCCCCCC[C@H](CC(=O)O)O | 5312804 | 0 | 39 | 1 | 38 | 0 | 1 |
| SWO | 6-nonylpyridine-2,4-diol | | 6-nonylpyridine-2,4-diol | C14 H23 N O2 | 237.338 | CCCCCCCCCc1cc(cc(n1)O)O | 127045422 | 0 | 40 | 0 | 40 | 6 | 1 |
| 9T4 | (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide | | (4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide | C21 H18 Cl2 N2 O3 | 417.285 | CC1=C([C@@H](C2=C(N1)CCCC2=O)c3ccco3)C(=O)Nc4cc(ccc4Cl)Cl | 124893090 | 0 | 46 | 1 | 49 | 11 | 1 |
| LEA | N-Valeric Acid | VALERIC ACID | pentanoic acid | C5 H10 O2 | 102.132 | CCCCC(=O)O | 7991 | 0 | 17 | 0 | 16 | 0 | 1 |
| BUA | Butyric Acid | Propylformic acid | butanoic acid | C4 H8 O2 | 88.105 | CCCC(=O)O | 264 | 0 | 14 | 0 | 13 | 0 | 2 |
| 9UJ | (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid | TUG-1375 | (2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid | C22 H19 Cl N2 O4 S | 442.915 | Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O | 138319694 | 0 | 49 | 2 | 52 | 17 | 1 |
| ACT | Acetate | Acetate ion (1-) | ethanoate | C2 H3 O2 | 59.044 | CC(=O)[O-] | 175 | -1 | 7 | 0 | 6 | 0 | 1 |
| IX8 | 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide | | 7-methyl-~{N}-[(2~{R})-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide | C26 H28 N4 O2 | 428.526 | Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4ccccc4 | 25101223 | 0 | 60 | 1 | 63 | 22 | 4 |
| 3HR | (3R)-3-hydroxybutanoic acid | | (3R)-3-oxidanylbutanoic acid | C4 H8 O3 | 104.105 | C[C@H](CC(=O)O)O | 92135 | 0 | 15 | 1 | 14 | 0 | 1 |
| PEF | 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine | 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL | [(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] hexadecanoate | C37 H74 N O8 P | 691.959 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC | 11802774 | 0 | 121 | 2 | 120 | 0 | 2 |
| BQI | 5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine | ADX88178 | 5-methyl-~{N}-(4-methylpyrimidin-2-yl)-4-(1~{H}-pyrazol-4-yl)-1,3-thiazol-2-amine | C12 H12 N6 S | 272.329 | Cc1ccnc(n1)Nc2nc(c(s2)C)c3c[nH]nc3 | 46836872 | 0 | 31 | 0 | 33 | 16 | 1 |
| BK0 | N-(3-chlorophenyl)pyridine-2-carboxamide | | ~{N}-(3-chlorophenyl)pyridine-2-carboxamide | C12 H9 Cl N2 O | 232.666 | c1ccnc(c1)C(=O)Nc2cccc(c2)Cl | 836002 | 0 | 25 | 0 | 26 | 12 | 1 |
| UR9 | Monomethyl fumarate | Monomethyl fumarate | (~{E})-4-methoxy-4-oxidanylidene-but-2-enoic acid | C5 H6 O4 | 130.099 | COC(=O)/C=C/C(=O)O | 5369209 | 0 | 15 | 0 | 14 | 0 | 1 |
| AW9 | (2Z)-4-methoxy-4-oxobut-2-enoic acid | | 4-methoxy-4-oxidanylidene-but-2-enoic acid | C5 H6 O4 | 130.099 | COC(=O)C=CC(=O)O | 5354456 | 0 | 15 | 0 | 14 | 0 | 1 |
| DSN | D-Serine | D-Serine | (2R)-2-amino-3-hydroxy-propanoic acid | C3 H7 N O3 | 105.093 | C([C@H](C(=O)O)N)O | 71077 | 0 | 14 | 1 | 13 | 0 | 1 |
| DZQ | Olodaterol | 868049-49-4 | 8-[(1~{R})-2-[[1-(4-methoxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]-6-oxidanyl-4~{H}-1,4-benzoxazin-3-one | C21 H26 N2 O5 | 386.442 | CC(C)(Cc1ccc(cc1)OC)NC[C@@H](c2cc(cc3c2OCC(=O)N3)O)O | 11504295 | 0 | 54 | 1 | 56 | 12 | 1 |
| UJF | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol | | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol | C14 H14 I N O2 | 355.171 | c1cc(ccc1O)Oc2ccc(cc2I)CCN | 9950514 | 0 | 32 | 0 | 33 | 12 | 2 |
| UJL | SEP-363856 | Ulotaront; SEP-363856; SEP-856 | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine | C9 H13 N O S | 183.271 | CNC[C@H]1c2c(ccs2)CCO1 | 89532783 | 0 | 25 | 1 | 26 | 5 | 6 |
| UJU | 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide | Ralmitaront | 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide | C17 H22 N4 O2 | 314.382 | CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)C | 130429734 | 0 | 45 | 1 | 47 | 11 | 1 |
| VRK | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol | | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol | C20 H27 N O3 | 329.433 | c1cc(c(c2c1[C@H](O[C@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O | | 0 | 51 | 2 | 55 | 6 | 1 |
| UQL | 2-(5-chloranyl-2-methyl-1~{H}-indol-3-yl)-N,N-dimethyl-ethanamine | ST1936 | 2-(5-chloranyl-2-methyl-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine | C13 H17 Cl N2 | 236.74 | Cc1c(c2cc(ccc2[nH]1)Cl)CCN(C)C | 9921064 | 0 | 33 | 0 | 34 | 10 | 1 |
| STU | Staurosporine | Staurosporine | n/a | C28 H26 N4 O3 | 466.531 | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC | 44259 | 0 | 61 | 4 | 68 | 24 | 2 |
| ALF | Tetrafluoroaluminate Ion | - Tetrafluoroaluminate Ion
- Tetrafluoroaluminate anion
- tetrafluoroaluminate(1−)
| tetrafluoroaluminum | Al F4 | 102.975 | F[Al-](F)(F)F | 118797887 | -1 | 5 | 0 | 4 | 0 | 2 |
| PIO | [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate | [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | C25 H49 O19 P3 | 746.566 | CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC | 9543520 | 0 | 96 | 7 | 96 | 0 | 2 |
| 1WE | Dextroamphetamine | (+)-α-methylphenethylamine | (2S)-1-phenylpropan-2-amine | C9 H13 N | 135.206 | C[C@@H](Cc1ccccc1)N | 5826 | 0 | 23 | 1 | 23 | 6 | 1 |
| EZX | 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one | | | C23 H24 F N3 O | 377.455 | c1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F | 170838539 | 0 | 52 | 1 | 56 | 16 | 2 |
| VBF | 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile | | 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile | C26 H24 N6 O2 | 452.508 | Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)Cc4cccc(n4)C(C)(C)O)C#N | 168451710 | 0 | 58 | 0 | 61 | 18 | 1 |
| VBU | Clozapine | Clozapine | 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine | C18 H19 Cl N4 | 326.823 | CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl | 135398737 | 0 | 42 | 0 | 45 | 12 | 1 |
| VCF | 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine | VUF-6884 | 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine | C18 H18 Cl N3 O | 327.808 | CN1CCN(CC1)C2=Nc3ccc(cc3Oc4c2cccc4)Cl | 11846300 | 0 | 41 | 0 | 44 | 12 | 1 |
| VCL | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate | Clobenpropit | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate | C14 H17 Cl N4 S | 308.83 | c1cc(ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl | 2790 | 0 | 37 | 0 | 38 | 11 | 1 |
| FI6 | N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide | (+/-)-AMG 487 | ~{N}-[(1~{R})-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-~{N}-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide | C32 H28 F3 N5 O4 | 603.591 | CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)OC(F)(F)F | 24957182 | 0 | 72 | 1 | 76 | 24 | 1 |
| VF0 | (2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid | | (2~{R})-2-azanyl-3-[oxidanyl-[(2~{R})-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid | C20 H38 N O9 P | 467.491 | CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](C(=O)O)N)O | | 0 | 69 | 2 | 68 | 0 | 1 |
| J3O | Fenofibrate | Finofibrate | propan-2-yl 2-[4-(4-chlorophenyl)carbonylphenoxy]-2-methyl-propanoate | C20 H21 Cl O4 | 360.831 | CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl | 3339 | 0 | 46 | 0 | 47 | 12 | 1 |
| OS9 | 8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one | LMD-009 | 8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one | C29 H33 N3 O3 | 471.591 | COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5 | 91032188 | 0 | 68 | 0 | 72 | 18 | 1 |
| OXF | 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol | ZK-756326 | 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol | C21 H28 N2 O3 | 356.459 | c1ccc(cc1)Oc2cccc(c2)CN3CCN(CC3)CCOCCO | 11688990 | 0 | 54 | 0 | 56 | 12 | 1 |
| LPS | Lysophosphotidylserine | LYSOPHOSPHOTIDYLSERINE | (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-(1-hydroxypentadecoxy)propoxy]phosphoryl]oxy-propanoic acid | C21 H44 N O9 P | 485.549 | CCCCCCCCCCCCCCC(O)OC[C@H](CO[P@](=O)(O)OC[C@@H](C(=O)O)N)O | 17754066 | 0 | 76 | 4 | 75 | 0 | 1 |
| S12 | O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine | 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine | (2S)-2-azanyl-3-[[(2S)-3-octadec-9-enoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid | C24 H46 N O9 P | 523.597 | CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)O | 137349977 | 0 | 81 | 2 | 80 | 0 | 1 |
| SPM | Spermine | 4,9-diaza-1,12-dodecanediamine | N,N'-bis(3-aminopropyl)butane-1,4-diamine | C10 H26 N4 | 202.34 | C(CCNCCCN)CNCCCN | 1103 | 0 | 40 | 0 | 39 | 0 | 1 |
| PCW | (Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide | (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMINIUM-4-OXIDE | 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium | C44 H85 N O8 P | 787.121 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC | 448653 | 1 | 139 | 2 | 138 | 0 | 3 |
| 2Y5 | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | Phosphatidylinositol-4-phosphate; PI4P | [(2R)-1-octadecanoyloxy-3-[oxidanyl-[(2R,3S,5R,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate | C47 H84 O16 P2 | 967.108 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | 0 | 149 | 5 | 149 | 0 | 1 |
| YKU | 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide | | 3-cyano-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide | C23 H16 N4 O | 364.399 | c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4cccc(c4)C#N | 11245456 | 0 | 44 | 0 | 47 | 23 | 2 |
| ZOB | 6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide | | 6-[[3,5-bis(fluoranyl)pyridin-4-yl]methylamino]-~{N}-(4-ethoxy-6-methyl-pyrimidin-2-yl)-2-methoxy-~{N}-(2-methoxyethyl)pyridine-3-sulfonamide | C22 H26 F2 N6 O5 S | 524.541 | CCOc1cc(nc(n1)N(CCOC)S(=O)(=O)c2ccc(nc2OC)NCc3c(cncc3F)F)C | 168510218 | 0 | 62 | 0 | 64 | 18 | 1 |
| CGZ | N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide | | ~{N}-[(5~{S})-5-(4,5-dihydro-1~{H}-imidazol-2-yl)-2-oxidanyl-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide | C14 H19 N3 O3 S | 309.384 | CS(=O)(=O)Nc1c(ccc2c1CCC[C@@H]2C3=NCCN3)O | 10804826 | 0 | 40 | 1 | 42 | 6 | 1 |
| VH6 | Plerixafor | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane); AMD3100 | 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane | C28 H54 N8 | 502.782 | c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3 | 65015 | 0 | 90 | 0 | 92 | 6 | 1 |
| WV8 | (2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine | | (4~{S})-4-[(2~{S})-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine | C13 H18 N2 O | 218.295 | CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc2 | 24963286 | 0 | 34 | 2 | 35 | 6 | 1 |
| B40 | Metamfetamine | Metamfetaminum | (2S)-N-methyl-1-phenyl-propan-2-amine | C10 H15 N | 149.233 | C[C@@H](Cc1ccccc1)NC | 10836 | 0 | 26 | 1 | 26 | 6 | 1 |
| T5U | (4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-imine | RO5256390 | (4~{S})-4-[(2~{S})-2-phenylbutyl]-1,3-oxazolidin-2-imine | C13 H18 N2 O | 218.295 | [H]/N=C\1/N[C@H](CO1)C[C@H](CC)c2ccccc2 | 24963286 | 0 | 34 | 2 | 35 | 6 | 1 |
| U7D | 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea | CHEMBL2134995 | 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea | C14 H12 F3 N3 S | 311.325 | Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F | 848971 | 0 | 33 | 0 | 34 | 12 | 2 |
| VMT | 2-(4-bromophenyl)ethanamine | 4-Bromophenethylamine | 2-(4-bromophenyl)ethanamine | C8 H10 Br N | 200.076 | c1cc(ccc1CCN)Br | 533915 | 0 | 20 | 0 | 20 | 6 | 3 |
| TMA | Tetramethylammonium | - Tetramethylammonium
- Trimethylaminomethane
| tetramethylazanium | C4 H12 N | 74.145 | C[N+](C)(C)C | 6380 | 1 | 17 | 0 | 16 | 0 | 1 |
| VMK | 2-[4-(3-fluorophenyl)phenyl]ethanamine | | 2-[4-(3-fluorophenyl)phenyl]ethanamine | C14 H14 F N | 215.266 | c1cc(cc(c1)F)c2ccc(cc2)CCN | 39243566 | 0 | 30 | 0 | 31 | 12 | 1 |
| HAI | Cyclohexylammonium Ion | Cyclohexylammonium Ion | cyclohexylazanium | C6 H14 N | 100.182 | C1CCC(CC1)[NH3+] | 1549093 | 1 | 21 | 0 | 21 | 0 | 2 |
| Q8L | Piclidenoson | (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name) | (2~{S},3~{S},4~{R},5~{R})-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide | C18 H19 I N6 O4 | 510.286 | CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O | 123683 | 0 | 48 | 4 | 51 | 16 | 1 |
| XS0 | Namodenoson | (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide; CF102; Cl-IB-MECA | (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide | C18 H18 Cl I N6 O4 | 544.731 | CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O | 3035850 | 0 | 48 | 4 | 51 | 16 | 1 |
| 5YM | Oleic monoethanolamide | N-oleoyl ethanolamine | (~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide | C20 H39 N O2 | 325.529 | CCCCCCCC/C=C\CCCCCCCC(=O)NCCO | 5283454 | 0 | 62 | 0 | 61 | 0 | 1 |
| XB7 | Astemizole | 1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole | 1-[(4-fluorophenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine | C28 H31 F N4 O | 458.57 | COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F | 2247 | 0 | 65 | 0 | 69 | 22 | 1 |
| Y5E | Mepyramine | Mepyramine tannate | ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine | C17 H23 N3 O | 285.384 | CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2 | 4992 | 0 | 44 | 0 | 45 | 12 | 1 |
| Y5R | Desloratadine | 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene | 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene | C19 H19 Cl N2 | 310.821 | c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl | 124087 | 0 | 41 | 0 | 44 | 12 | 1 |
| Y9Q | 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid | | 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid | C25 H29 N3 O3 | 419.516 | CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2)c3ccccc3 | 9931891 | 0 | 60 | 0 | 62 | 18 | 1 |
| Y9J | Treprostinil | Treprostinil | 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid | C23 H34 O5 | 390.513 | CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1O)OCC(=O)O)O | 6918140 | 0 | 62 | 5 | 64 | 6 | 1 |
| KW3 | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid | | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid | C30 H36 N O11 P | 617.581 | CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N | 162656636 | 0 | 79 | 2 | 81 | 18 | 2 |
| PUC | (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid | 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid | (Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid | C21 H34 O4 | 350.492 | CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O | 5311493 | 0 | 59 | 5 | 60 | 0 | 1 |
| MED | D-Methionine | D-Methionine | (2R)-2-amino-4-methylsulfanyl-butanoic acid | C5 H11 N O2 S | 149.211 | CSCC[C@H](C(=O)O)N | 84815 | 0 | 20 | 1 | 19 | 0 | 1 |
| NAL | Beta-(2-Naphthyl)-Alanine | Beta-(2-Naphthyl)-Alanine | (2S)-2-azanyl-3-naphthalen-2-yl-propanoic acid | C13 H13 N O2 | 215.248 | c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N | 185915 | 0 | 29 | 1 | 30 | 11 | 1 |