psnGPCRdb

Ligands

All columns can be sorted in ascending/descending alphabetical order, clicking on the corresponding column header.

Show: Click this button to access the corresponding database entry page.

Code: 3-letter code from PDB.org.

Name: Ligand name.

Synonyms: Alternative name.

Identifier: Systematic name.

Formula: Formula.

Molecular Weight: Molecular Weight.

SMILES: SMILES.

PubChem: PubChem Id.

Formal Charge: Formal charge.

Total Atoms: Total number of atoms.

Total Chiral Atoms: Total number of chiral atoms.

Total Bonds: Total number of bonds.

Total Aromatic Bonds: Total number of aromatic bonds.

Networks: Number of networks in which the ligand is present.

​
​
Show Code Name Synonyms Identifier Formula Molecular Weight SMILES PubChem Formal Charge Total Atoms Total Chiral Atoms Total Bonds Total Aromatic Bonds Networks
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
  • Carmoterol
  • Quinoterol
 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
  • Maraviroc
  • Maravirocum
 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
  • L-NORLEUCINE
  • 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
  • Zotepina
  • 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
  • Agomelatina
  • 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
  • Elagolix
  • Elagolix sodium
 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
  • LTB4
  • 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