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
TIM Timolol Timolol (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
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
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
NH2 AMINO GROUP $l^{2}-azane H2 N 16.023 [NH2] 123329 0 3 0 2 0 37
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
NAG N-Acetylglucosamine 2-Acetamido-2-deoxy-D-glucose 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 0 162
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
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
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
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
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
PO4 Phosphate ion
  • Orthophosphate
  • Phosphate ion
  • Phosphate
phosphate O4 P 94.971 [O-]P(=O)([O-])[O-] 1061 -3 5 0 4 0 6
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
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
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
NLE Norleucine
  • Norleucine
  • L-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
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
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
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
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
AIB 2-aminoisobutyric acid α,α-dimethylglycine 2-amino-2-methyl-propanoic acid C4 H9 N O2 103.12 CC(C)(C(=O)O)N 5245672 0 16 0 15 0 16
64Z Geraniol 3,7-Dimethyl-trans-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
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 Palmitate hexadecanoic acid C16 H32 O2 256.424 CCCCCCCCCCCCCCCC(=O)O 135369651 0 50 0 49 0 51
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
ADN Adenosine 9-β-D-ribofuranosyl-9H-purin-6-amine (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
SRO Serotonin Serotonin hydrochloride 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
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
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
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
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
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
08Y Bromocriptine Bromocriptine mesylate 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
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
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
NA SODIUM ION sodium(+1) cation Na 22.99 [Na+] 1 1 0 0 0 63
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
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
NS2 Daridorexant
  • ACT-541468
  • Nemorexant
  • Daridorexant
[(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
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
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
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
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
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 445468 0 121 2 120 0 2
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
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
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
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 40
FME N-Formylmethionine
  • N-Formylmethionine
  • (2S)-2-(formylamino)-4-(methylthio)butanoic acid
  • N-formyl-L-methionine
  • L-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
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 5
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
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
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 3246323 0 22 2 21 0 3
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 57689797 0 19 1 18 0 6
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 17754220 0 21 1 20 0 19
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
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
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
ERM Ergotamine 12'-hydroxy-2'-methyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione 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
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
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
EIC Linoleic acid acide cis-linoléique (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
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 2733661 0 29 1 30 11 3
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
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
SAR Sarcosine Sarcosine 2-(methylamino)ethanoic acid C3 H7 N O2 89.093 CNCC(=O)O 1088 0 13 0 12 0 7
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
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
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
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
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
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
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
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
HAI Cyclohexylammonium Ion Cyclohexylammonium Ion cyclohexylazanium C6 H14 N 100.182 C1CCC(CC1)[NH3+] 70192317 1 21 0 21 0 2
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
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
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
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
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
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
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
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 9546757 0 129 1 128 0 2
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
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
PEA Phenethylamine β-aminoethylbenzene phenethylazanium C8 H12 N 122.188 c1ccc(cc1)CC[NH3+] 448751 1 21 0 21 6 5
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
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
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
8NU Risperidone
  • Risperidone
  • Risperidona
  • Risperidone tartrate
  • Rispéridone
  • Risperidonum
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
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
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
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
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
LDP Dopamine 4-(2-aminoethyl)pyrocatechol 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
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
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 51397022 0 63 3 65 12 1
140 N-hexadecanoylglycine N-Palmitoyl glycine 2-(hexadecanoylamino)ethanoic acid C18 H35 N O3 313.475 CCCCCCCCCCCCCCCC(=O)NCC(=O)O 151008 0 57 0 56 0 1
AND Prasterone 3-beta-hydroxy-5-androsten-17-one (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
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 4
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 0 59 3 61 11 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
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
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
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
CA CALCIUM ION calcium(+2) cation Ca 40.078 [Ca+2] 2 1 0 0 0 19
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
TYC L-tyrosinamide
  • (2S)-2-amino-3-(4-hydroxyphenyl)propanamide
  • L-tyrosinamide
  • L-Tyrosine amide
  • Tyrosinamide
  • Tyrosine amide
(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
BUA Butyric Acid N-butyric acid butanoic acid C4 H8 O2 88.105 CCCC(=O)O 264 0 14 0 13 0 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
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
TEP Theophylline Theophylline anhydrous 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
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
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
NIO Niacin Niacin pyridine-3-carboxylic acid C6 H5 N O2 123.109 c1cc(cnc1)C(=O)O 117629482 0 14 0 14 6 6
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
PCA Pidolic acid Pyroglutamic acid (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 13
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
7LD Lysergic acid diethylamide Diethylamid kyseliny lysergove (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
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
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
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
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
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
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
HXA Doconexent Docosahexaenoic acid (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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
MG MAGNESIUM ION magnesium(+2) cation Mg 24.305 [Mg+2] 2 1 0 0 0 3
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 8977 0 43 4 45 5 7
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
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
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
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
OR9 Apomorphine Apomorphine hydrochloride (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
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
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
AC5 Cycloleucine Cycloleucin 1-azanylcyclopentane-1-carboxylic acid C6 H11 N O2 129.157 C1CCC(C1)(C(=O)O)N 2901 0 20 0 20 0 1
HRG L-homoarginine L-homoarginine (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
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
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
GBQ Aprepitant
  • Aprepitantum
  • Aprepitant
  • Aprépitant
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 6918365 0 58 3 61 12 3
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
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
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
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
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
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
CZX Dexmedetomidine Dexmedetomidin 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
ALE Epinephrine (−)-adrenaline 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
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 6918881 0 26 1 26 6 2
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
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
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
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(1−)
  • Tetrafluoroaluminate anion
tetrafluoroaluminum Al F4 102.975 F[Al-](F)(F)F 91866986 -1 5 0 4 0 2
ACE ACETYL GROUP ethanal C2 H4 O 44.053 CC=O 177 0 7 0 6 0 10
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
CLR Cholesterol
  • (3β,14β,17α)-cholest-5-en-3-ol
  • Cholest-5-en-3beta-ol
  • Cholesterol
  • Cholesterin
(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 8
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
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
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
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
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
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
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
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
BAL beta-Alanine 3-aminopropanoic acid 3-azanylpropanoic acid C3 H7 N O2 89.093 C(CN)C(=O)O 4755801 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
68H Levosalbutamol Levosalbutamol 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
J8C Siponimod
  • Siponimod fumarate
  • Siponimod
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
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
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
TMA Tetramethylammonium
  • Tetramethylammonium
  • Trimethylaminomethane
tetramethylazanium C4 H12 N 74.145 C[N+](C)(C)C 6380 1 17 0 16 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
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
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
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
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
SIN Succinic acid Butanedionic acid butanedioic acid C4 H6 O4 118.088 C(CC(=O)O)C(=O)O 21952380 0 14 0 13 0 1
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
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
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
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
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
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
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
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 6920044 0 28 1 30 10 3
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 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
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
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 3
H8D Methylergometrine 9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide (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
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
CFF Caffeine Caffeinum 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
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
9HO 9(S)-HODE
  • 9S-Hode
  • alpha-Dimorphecolic acid
  • 9(S)-HODE
  • (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
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
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
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 135398633 0 48 4 50 5 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
DAL D-Alanine D-2-Aminopropionic acid (2R)-2-aminopropanoic acid C3 H7 N O2 89.093 C[C@H](C(=O)O)N 7311725 0 13 1 12 0 12
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 137631161 0 40 0 42 12 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
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
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
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
DTR D-Tryptophan
  • (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
  • D-Tryptophan
  • 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 9060 0 27 1 28 10 8
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
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
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
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
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
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
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
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
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
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
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
A6F Danavorexton
  • 1-piperidinecarboxylic acid, 3-((methylsulfonyl)amino)-2-(((cis-4-phenylcyclohexyl)oxy)methyl)-, methyl ester, (2r,3s)-
  • 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
  • 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
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
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 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
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
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
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
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
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
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
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
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
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 168719765 0 69 2 68 0 1
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
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
OLM Olmesartan
  • Olmesartan medoxomil
  • Olmesartan
  • 4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
  • 4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
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
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
ACH Acetylcholine
  • Acetylcholine
  • ACh
  • Acetylcholine chloride
  • Choline acetate
  • O-Acetylcholine
2-acetyloxyethyl-trimethyl-azanium C7 H16 N O2 146.207 CC(=O)OCC[N+](C)(C)C 187 1 26 0 25 0 4
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
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
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
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
SPD Spermidine 1,5,10-triazadecane N-(3-aminopropyl)butane-1,4-diamine C7 H19 N3 145.246 C(CCNCCCN)CN 1102 0 29 0 28 0 2
HSM Histamine 1H-Imidazole-4-ethanamine 2-(1H-imidazol-4-yl)ethanamine C5 H9 N3 111.145 c1c(nc[nH]1)CCN 774 0 17 0 17 5 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
JEU Ozanimod
  • Ozanimod hydrochloride
  • Ozanimod
  • Ozanimodum
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
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
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
G6L Pramipexole Pramipexole dihydrochloride monohydrate (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
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
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
J5C Oxymetazoline Oxymetazolina 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
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
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
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
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
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
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
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
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 40580600 0 30 1 30 6 3
DAR D-arginine D-2-Amino-5-guanidinovaleric 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
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
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
ORN Ornithine Ornithine oxoglurate (2S)-2,5-bis(azanyl)pentanoic acid C5 H12 N2 O2 132.161 C(C[C@@H](C(=O)O)N)CN 6262 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 25322977 0 29 1 29 0 5
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
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
1KD Ibutamoren
  • 2-amino-n-((r)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide
  • 2-amino-n-(3-(benzyloxy)-1-(1-methanesulfonyl-1,2-dihydrospiro(indole-3,4'-piperidin)-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide
  • Ibutamoren mesylate
  • 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
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
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
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
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
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
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
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
CSD 3-sulfino-L-alanine L-Cysteinesulfinic acid (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 28167170 0 16 1 15 0 2
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
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
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
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
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
WI5 WIN 55212-2
  • WIN 55212-2
  • WIN 55212-2 mesylate
  • (2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate
[(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
GAW Netupitant
  • 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide
  • Netupitant
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
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
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
D7V Cidoxepin
  • (Z)-Doxepin
  • Cidoxepinum
  • Cidoxepina
  • Cidoxepin
  • 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
QD7 (R)-(3-aminopropyl)methylphosphinic acid 3-azanylpropyl(methyl)phosphinic acid C4 H12 N O2 P 137.117 CP(=O)(CCCN)O 5230 0 20 0 19 0 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
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
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
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
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
PPI Propanoic acid
  • Propionic acid
  • Propanoic acid
  • Sodium propionate
propanoic acid C3 H6 O2 74.079 CCC(=O)O 1032 0 11 0 10 0 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
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
K86 Bosentan p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide 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
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
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
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
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
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
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
SNP Dexpropranolol 2R-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
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
YP4 Cinacalcet
  • Cinacalcet
  • (R)-α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine
  • Cinacalcet hydrochloride
  • CNC
  • N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine
~{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 3
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
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
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
HCY Hydrocortisone Cortisol (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
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
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
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
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
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
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
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
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
GMJ Haloperidol γ-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone 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
MRV Maraviroc
  • Maravirocum
  • Maraviroc
4,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide C29 H41 F2 N5 O 513.666 Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C 0 78 3 82 11 1
NFA Phenylalanylamide
  • Phenylalanine amide
  • L-phenylalanine amide
  • Phenylalaninamide
  • (S)-2-amino-3-phenylpropanamide
  • Phenylalanylamide
(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 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
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
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
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
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
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
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
ALC 3-Cyclohexyl-L-alanine
  • beta-Cyclohexyl-alanine
  • β-Cyclohexyl-alanine
  • 3-Cyclohexyl-L-alanine
  • beta-Cyclohexyl-L-alanine
(2S)-2-amino-3-cyclohexyl-propanoic acid C9 H17 N O2 171.237 C1CCC(CC1)C[C@@H](C(=O)O)N 42555571 0 29 1 29 0 3
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
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
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
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
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 51892645 0 50 1 50 6 2
VPX Vorapaxar Vorapaxar 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
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
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
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
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
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
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
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
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
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
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
7V7 Fentanyl Fentanyl hydrochloride ~{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
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
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
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
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
D7W Fenobam
  • Fenobam hydrochloride
  • Fenobam anhydrous
  • Fenobamum
  • Fenobam
  • 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 162834 0 29 0 30 6 1
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
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
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
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
1WE Dextroamphetamine (S)-(+)-amphetamine (2S)-1-phenylpropan-2-amine C9 H13 N 135.206 C[C@@H](Cc1ccccc1)N 5826 0 23 1 23 6 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
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
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
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
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
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
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
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
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$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine C23 H27 Br F6 N5 O2 599.387 CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C 168477862 0 64 1 66 12 1
Y5E Mepyramine Mepyramine ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine C17 H23 N3 O 285.384 CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2 4992 0 44 0 45 12 1
L76 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine 1-[4-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1~{H}-1,2,3-triazol-5-yl]-~{N},~{N}-dimethyl-methanamine C26 H28 F7 N5 O2 575.522 C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F 9809077 0 68 3 71 17 1
K6G [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$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
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
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
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
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
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
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
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 12668023 0 37 1 39 12 3
VIS Vismodegib
  • Vismodegib
  • Vismodegibum
  • Vismodégib
  • 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
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
UNL Unknown ligand n/a n/a n/a 0 0 0 0 0 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
ETA Ethanolamine
  • Ethanolamine
  • Ethanolamine hydrochloride
  • Ethanolamine acetate
2-azanylethanol C2 H7 N O 61.083 C(CO)N 700 0 11 0 10 0 3
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
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
8IA ~{N},~{N}-dimethylcyclohexanamine ~{N},~{N}-dimethylcyclohexanamine C8 H17 N 127.227 CN(C)C1CCCCC1 7415 0 26 0 26 0 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
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
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
CY3 Cysteinamide
  • L-Cysteinamide
  • 2-amino-3-mercapto-propionamide
  • 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
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
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
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
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
RGI METHYLCARBAMIC ACID methylcarbamic acid C2 H5 N O2 75.067 CNC(=O)O 30536 0 10 0 9 0 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
OIC L-Octahydroindole-2-carboxylic acid
  • (2S,3aS,7aS)-Octahydroindole-2-carboxylic acid
  • Perindopril impurity A
  • (2S,3aS,7aS)-2-Carboxyoctahydroindole
  • L-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
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 6931462 0 23 1 23 6 1
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
ACM Acetamide Acetamide ethanamide C2 H5 N O 59.067 CC(=O)N 178 0 9 0 8 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
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
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
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
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
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 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
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
AWY Agomelatine
  • Agomelatine
  • Agomelatina
~{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
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
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
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
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
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
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
ALN 1-Naphthyl-L-alanine
  • L-beta-(1-Naphthyl)alanine
  • 1-Naphthyl-L-alanine
  • Naphthalen-2-yl-3-alanine
  • (S)-2-Amino-3-(naphthalen-1-yl)propanoic acid
(2S)-2-amino-3-naphthalen-1-yl-propanoic acid C13 H13 N O2 215.248 c1ccc2c(c1)cccc2C[C@@H](C(=O)O)N 2724883 0 29 1 30 11 1
DPR D-Proline (2R)-pyrrolidine-2-carboxylic acid (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-2-Amino-5-ureidovaleric acid (2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid C6 H13 N3 O3 175.186 C(C[C@@H](C(=O)O)N)CNC(=O)N 6992098 0 25 1 24 0 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
EPA Icosapent Icosapento (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
JGX Tamsulosin Tamsulosine 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
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
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
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
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 5460937 1 21 1 21 5 1
DLY D-Lysine
  • (R)-2,6-diaminohexanoic acid
  • D-2,6-Diaminohexanoic acid
  • D-Lysin
  • D-Lysine
(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
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
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
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
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
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
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
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 1
2GM Dihydroergotamine Dihydroergotamine tartrate 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
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
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
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
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
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
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 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
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
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
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
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
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
DTY D-Tyrosine
  • (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
  • D-Tyr
  • D-Tyrosin
  • (R)-3-(p-Hydroxyphenyl)alanine
  • 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 71098 0 24 1 24 6 2
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 69435 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
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
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
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
ETQ Eticlopride
  • Eticlopride hydrochloride
  • Eticlopridum
  • Eticloprida
  • Eticlopride
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
ERY Erythromycin Erythromycinum (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
OH Hydroxide ion
  • Hydroxide ion
  • Hydroxide
  • Oxidanide
hydroxide H O 17.007 [OH-] 961 -1 2 0 1 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
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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
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
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
OCA Caprylic acid Octylic acid octanoic acid C8 H16 O2 144.211 CCCCCCCC(=O)O 135372298 0 26 0 25 0 2
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
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
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
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
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
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
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 7061096 0 24 1 25 6 2
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
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
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
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
DCY D-Cysteine (S)-2-amino-3-mercaptopropanoic acid (2S)-2-amino-3-sulfanyl-propanoic acid C3 H7 N O2 S 121.158 C([C@H](C(=O)O)N)S 6419721 0 14 1 13 0 2
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
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
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
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
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
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
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
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
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
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
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
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
U0G N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine
  • NBOH-2C-CN
  • N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine
  • 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
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
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
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
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
ZOT Zotepine
  • Zotepine
  • Zotepina
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
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
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
ACT Acetate Acetoxy ion ethanoate C2 H3 O2 59.044 CC(=O)[O-] 175 -1 7 0 6 0 1
MOI Morphine (−)-morphine 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
J59 Brimonidine 5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline 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
GGL Glutamic acid L-Glutaminic 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
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
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
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
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
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
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
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
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
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
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
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