MonarchInit/C3PO huggingface dataset:
Compound: D-maltotetraonate
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](O[C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]3O)O)CO
Compound: D-maltopentaonate
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](O[C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]4O)O)CO
Compound: D-maltohexaonate
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](O[C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]5O)O)CO
Compound: D-maltoheptaonate
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]6[C@H](O[C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]6O)O)CO
Compound: D-cellohexaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 5,6-didehydrosparteine
SMILES: N12CCCC=C2[C@@H]3CN4CCCC[C@]4([C@H](C1)C3)[H]
Compound: (2S)-2-ammonio-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]ammonio}butanoate
SMILES: N=1C(=CNC1)C[C@H]([NH2+]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
Compound: culmorin
SMILES: [C@]12([C@@]3(CCCC([C@]([C@@]3([C@@H](C1)O)[H])([H])[C@H]2O)(C)C)C)C
Compound: pseudopaline(2-)
SMILES: N=1C(=CNC1)C[C@H]([NH2+]CC[C@H]([NH2+]C(CCC([O-])=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
Compound: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid
SMILES: C(C(C(OC(C(O)=O)(F)C(F)(F)F)(F)F)(F)F)(F)(F)F
Compound: N(delta)-hydroxy-N(omega)-methyl-L-argininium
SMILES: C(N(C(=[NH2+])NC)O)CC[C@@H](C(=O)[O-])[NH3+]
Compound: N(delta),N(omega')-dihydroxy-N(omega)-methyl-L-arginine zwitterion
SMILES: C(N(C(=NO)NC)O)CC[C@@H](C(=O)[O-])[NH3+]
Compound: N(delta)-hydroxy-N(omega)-methyl-N(omega)-nitroso-L-citrulline zwitterion
SMILES: C(N(C(=O)N(C)N=O)O)CC[C@@H](C(=O)[O-])[NH3+]
Compound: glutamate(1-)
SMILES: [NH3+]C(CCC([O-])=O)C([O-])=O
Compound: N(delta)-hydroxy-N(omega)-methyl-L-citrulline zwitterion
SMILES: C(N(C(=O)NC)O)CC[C@@H](C(=O)[O-])[NH3+]
Compound: yersinopine(1-)
SMILES: N=1C(=CNC1)C[C@H]([NH2+]CC[C@H]([NH2+]C(C([O-])=O)C)C(=O)[O-])C(=O)[O-]
Compound: azumolene
SMILES: C1(NC(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O
Compound: PC(16:0/18:2(11Z,13Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\C=C/CCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PS(P-16:0/13:0)
SMILES: C([C@](COP(O)(=O)OC[C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCC)[H])(N)[H])(=O)O
Compound: azumolene(1-)
SMILES: C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O
Compound: indole-4-carbaldehyde
SMILES: O=C(C1=C2C(NC=C2)=CC=C1)[H]
Compound: 13-hydroxyabscisic acid
SMILES: OC1(C(CC(=O)C=C1C)(CO)C)/C=C/C(/C)=C/C(O)=O
Compound: 2-O-sulfate-4-hydroxyacetophenone
SMILES: O(C1=C(C=CC(O)=C1)C(=O)C)S(O)(=O)=O
Compound: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(octyloxy)phenol
SMILES: O(CCCCCCCC)C1=CC(O)=C(C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)C=C1
Compound: 2-fluoro-6-(4-methoxyphenoxy)benzonitrile
SMILES: FC=1C(=C(OC2=CC=C(OC)C=C2)C=CC1)C#N
Compound: 3-amino-5-morpholinomethyl-2-oxazolidinone
SMILES: O1C(CN2CCOCC2)CN(N)C1=O
Compound: acetylarginine
SMILES: OC(=O)C(NC(=O)C)CCCN=C(N)N
Compound: adhumulone
SMILES: OC1(C(O)=C(C(O)=C(C1=O)C(=O)C(CC)C)CC=C(C)C)CC=C(C)C
Compound: cysteineglutathione disulfide
SMILES: S(SCC(N)C(O)=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: alpha-aminosuberic acid
SMILES: OC(=O)CCCCCC(C(=O)O)N
Compound: glycerophospho-N-palmitoyl ethanolamine
SMILES: P(OCCNC(=O)CCCCCCCCCCCCCCC)(OCC(O)CO)(O)=O
Compound: 1-(hydroxymethyl)-5,5-dimethylhydantoin
SMILES: O=C1NC(=O)N(C1(C)C)CO
Compound: N-(1-deoxy-1-fructosyl)glycine
SMILES: O1C(O)(CNCC(O)=O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: N-(1-deoxy-1-fructosyl)serine
SMILES: O1C(O)(CN[C@@H](CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: N5-(4-methoxybenzyl)glutamine
SMILES: O=C(NCC1=CC=C(OC)C=C1)CCC(N)C(O)=O
Compound: 3,5,6-trihydroxyindoline
SMILES: OC1C=2C(NC1)=CC(O)=C(O)C2
Compound: norophthalmic acid
SMILES: O=C(N[C@@H](C)C(=O)NCC(O)=O)CC[C@H](N)C(O)=O
Compound: bioallethrin
SMILES: C1(C)=C(CC=C)C(CC1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O
Compound: (+)-dehydrodiconiferyl alcohol
SMILES: C=12O[C@@H]([C@H](C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC
Compound: (2S,3R)-dihydrodehydrodiconiferyl alcohol
SMILES: C=12O[C@@H]([C@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC
Compound: (2R,3S)-dihydrodehydrodiconiferyl alcohol
SMILES: C=12O[C@H]([C@@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC
Compound: (S)-isodihydrodehydrodiconiferyl alcohol
SMILES: C=1(C(=CC(=CC1[C@H](CC2=CC(=C(C=C2)O)OC)CO)/C=C/CO)OC)O
Compound: (R)-isodihydrodehydrodiconiferyl alcohol
SMILES: C=1(C(=CC(=CC1[C@@H](CC2=CC(=C(C=C2)O)OC)CO)/C=C/CO)OC)O
Compound: (S)-tetrahydrodehydrodiconiferyl alcohol
SMILES: C=1(C(=CC(=CC1[C@H](CC2=CC(=C(C=C2)O)OC)CO)CCCO)OC)O
Compound: (R)-tetrahydrodehydrodiconiferyl alcohol
SMILES: C=1(C(=CC(=CC1[C@@H](CC2=CC(=C(C=C2)O)OC)CO)CCCO)OC)O
Compound: 22-ketocholesterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)C(CCC(C)C)=O)[H])[H])C)[H])C
Compound: 8-aminooctanoic acid
SMILES: OC(=O)CCCCCCCN
Compound: diisopropanolamine
SMILES: OC(CNCC(O)C)C
Compound: 5-(4-hydroxybutyl)hydantoin
SMILES: O=C1NC(=O)NC1CCCCO
Compound: N-(2-hydroxyethyl)iminodiacetic acid
SMILES: OCCN(CC(O)=O)CC(O)=O
Compound: N-methylalanine
SMILES: OC(=O)C(NC)C
Compound: flavin adenine
SMILES: P(OC[C@H]1O[C@@H]([N+]=2C3=NC=NC(N)=C3NC2)[C@H](O)[C@@H]1O)(OP(OCC(O)C(O)C(O)CN4C5=C(N=C6C4=NC(=O)NC6=O)C=C(C(=C5)C)C)(O)=O)(O)=O
Compound: (S)-norcodamine(1+)
SMILES: C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)OC)OC)OC)O
Compound: (S)-norreticuline(1+)
SMILES: C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
Compound: indole-3-butyrate
SMILES: C=1C=CC=C2NC=C(C12)CCCC([O-])=O
Compound: N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate
SMILES: [C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C([O-])=O
Compound: 4-chloro-L-lysinium
SMILES: C(=O)([C@@H]([NH3+])CC(CC[NH3+])Cl)[O-]
Compound: 4-(2,4-dichlorophenoxy)butanoate
SMILES: C=1C=C(C=C(C1OCCCC([O-])=O)Cl)Cl
Compound: N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-)
SMILES: N([C@@H](CCC(N)=O)C(=O)[O-])C(CCCOC=1C=CC(=CC1Cl)Cl)=O
Compound: N-[4-(indol-3-yl)butanoyl]-L-cysteinate
SMILES: C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)[O-])CS)=O
Compound: N(2),N(7)-dimethylguanosine
SMILES: CNC=1NC(C=2[N+](=CN([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2N1)C)=O
Compound: N(2),N(2),N(7)-trimethylguanosine
SMILES: CN(C=1NC(C=2[N+](=CN([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2N1)C)=O)C
Compound: 1-ribosyl-imidazolenicotinamide
SMILES: O1C(N2C(=NC=C2)C3=C(C=NC=C3)C(=O)N)[C@H](O)[C@H](O)[C@H]1CO
Compound: L-propargylglycine zwitterion
SMILES: C(=O)([C@@H]([NH3+])CC#C)[O-]
Compound: L-gamma-glutamyl-L-propargylglycine(1-)
SMILES: C(C(N[C@H](C([O-])=O)CC#C)=O)C[C@@H](C(=O)[O-])[NH3+]
Compound: L-gamma-glutamyl-(3R)-L-beta-ethynylserine(1-)
SMILES: C(C(N[C@H](C([O-])=O)[C@@H](C#C)O)=O)C[C@@H](C(=O)[O-])[NH3+]
Compound: 7-Hydroxyamoxapine
SMILES: ClC1=CC=2C(=NC=3C=CC(=CC3OC2C=C1)O)N4CCNCC4
Compound: 8-Hydroxyamoxapine
SMILES: ClC1=CC=2C(=NC=3C=C(O)C=CC3OC2C=C1)N4CCNCC4
Compound: Sulfinpyrazone sulfone
SMILES: S(=O)(=O)(C1=CC=CC=C1)CCC2C(=O)N(C3=CC=CC=C3)N(C2=O)C4=CC=CC=C4
Compound: 4-Hydroxysulfinpyrazone
SMILES: S(=O)(C1=CC=CC=C1)CCC2C(=O)N(C3=CC=C(O)C=C3)N(C2=O)C4=CC=CC=C4
Compound: sulfinpyrazone sulfide
SMILES: S(C1=CC=CC=C1)CCC2C(=O)N(C3=CC=CC=C3)N(C2=O)C4=CC=CC=C4
Compound: 1-(4-hydroxyphenyl)-2-phenyl-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione
SMILES: S(C1=CC=CC=C1)CC[C@@H]2C(=O)N(C3=CC=C(O)C=C3)N(C2=O)C4=CC=CC=C4
Compound: 4-{2-[(3-hydroxyphenyl)sulfanyl]ethyl}-1,2-diphenylpyrazolidine-3,5-dione
SMILES: S(C1=CC(O)=CC=C1)CCC2C(=O)N(C3=CC=CC=C3)N(C2=O)C4=CC=CC=C4
Compound: (2S,3S,4R,5R)-6-{4-[2-(benzenesulfinyl)ethyl]-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(=O)(C1=CC=CC=C1)CCC2(C(=O)N(C3=CC=CC=C3)N(C2=O)C4=CC=CC=C4)C5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O
Compound: 1-(4-chloro-2-hydroxyphenyl)sulfonyl-3-propylurea
SMILES: ClC1=CC(O)=C(S(=O)(=O)NC(=O)NCCC)C=C1
Compound: N-Carbamoyl-4-chlorobenzenesulfonamide
SMILES: ClC1=CC=C(S(=O)(=O)NC(=O)N)C=C1
Compound: 4-chlorobenzenesulfonamide
SMILES: ClC1=CC=C(S(=O)(=O)N)C=C1
Compound: propylcarbamic acid
SMILES: O=C(O)NCCC
Compound: 1-(4-chlorophenyl)sulfonyl-3-(3-hydroxypropyl)urea
SMILES: ClC1=CC=C(S(=O)(=O)NC(=O)NCCCO)C=C1
Compound: 1-(4-chlorobenzenesulfonyl)-3-(2-oxopropyl)urea
SMILES: ClC1=CC=C(S(=O)(=O)NC(=O)NCC(=O)C)C=C1
Compound: 1-(4-chloro-3-hydroxyphenyl)sulfonyl-3-propylurea
SMILES: ClC1=C(O)C=C(S(=O)(=O)NC(=O)NCCC)C=C1
Compound: 5-nitrososalicylic acid
SMILES: O=NC1=CC(=C(O)C=C1)C(=O)O
Compound: [2-(carbamoyloxymethyl)-4-hydroxy-2-methylpentyl] N-propan-2-ylcarbamate
SMILES: O=C(OCC(COC(=O)N)(CC(O)C)C)NC(C)C
Compound: [2-(carbamoyloxymethyl)-4-hydroxy-2-methylpentyl] carbamate
SMILES: O=C(OCC(COC(=O)N)(C[C@@H](O)C)C)N
Compound: 2-[(3E)-6-fluoro-2-(hydroxymethyl)-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILES: [S@@](=O)(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2CO)CC(=O)O)C=C1)C
Compound: (2R,3R,4R,5S)-6-({2-[(3Z)-6-fluoro-3-[(4-methanesulfonylphenyl)methylidene]-2-methylinden-1-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(=O)(=O)(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2C)CC(=O)OC4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)C=C1)C
Compound: (2R,3R,4R,5S)-6-({2-[(3E)-6-fluoro-2-(hydroxymethyl)-3-[(4-methanesulfinylphenyl)methylidene]inden-1-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(=O)(C1=CC=C(/C=C/2\C3=C(C=C(F)C=C3)C(=C2CO)CC(=O)OC4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)C=C1)C
Compound: (E)-1-N-methyl-1-N'-[2-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfonyl]ethyl]-2-nitroethene-1,1-diamine
SMILES: S(=O)(=O)(CC=1N=C(CNC)SC1)CCN/C(/NC)=C/[N+](=O)[O-]
Compound: 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid
SMILES: CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1
Compound: N-desmethylnizatidine
SMILES: S1C(=NC(=C1)CSCCN/C(/NC)=C/[N+](=O)[O-])CNC
Compound: (1S,7R,9bR)-9b-fluoro-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-1,5,7,10-tetrol
SMILES: F[C@@]12C3(C(=C[C@H](O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C
Compound: (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a-dimethyl-2H,3H,3bH,4H,5H,5aH,6H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(C(O)CC1C=4CC[C@@](C4CC2O)(O)C)CC(=O)CC3)C
Compound: (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C
Compound: (1S,9bR)-9b-fluoro-1,10-dihydroxy-1,9a-dimethyl-2H,3H,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(=CC(=O)CC3)CCC1C=4CC[C@@](C4CC2O)(O)C)C
Compound: 1S,7R,9bR)-9b-fluoro-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-1,7,10-triol
SMILES: F[C@@]12C3(C(=C[C@H](O)CC3)CCC1C4CC[C@@](C4(CC2O)C)(O)C)C
Compound: (7R,9bR)-9b-fluoro-1,1,9a-trimethyl-2H,3H,3bH,4H,5H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-7,10-diol
SMILES: F[C@@]12C3(C(=C[C@H](O)CC3)CCC1C=4CCC(C4CC2O)(C)C)C
Compound: (1S,5aR,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,8H,9H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C=CC3([C@@](O)(C)CCC3C1CC[C@@H]4C2(CCC(C4)=O)C)C
Compound: (9bR)-9b-fluoro-5,10-dihydroxy-1,1,9a-trimethyl-2H,3H,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C=4CCC(C4CC2O)(C)C)C
Compound: (9R,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES: F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4C2(CCC(C4)=O)C)C
Compound: (1S,9bR)-9b-fluoro-1,5-dihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione
SMILES: F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CC(C=4C2(CCC(C4)=O)C)O)C
Compound: (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)CC(=O)CC3)C
Compound: (1S,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-decahydrocyclopenta[a]phenanthrene-5,7,10-trione
SMILES: F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CC(C4C2(CCC(C4)=O)C)=O)C
Compound: (1R,9bR)-9b-fluoro-1,2,5,10-tetrahydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C4CC(O)[C@@](C4(CC2O)C)(O)C)C
Compound: (1S,5aS,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,8H,9H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C=CC3([C@@](O)(C)CCC3C1CC[C@H]4C2(CCC(C4)=O)C)C
Compound: (1S,9aS,9bR,11aS)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione
SMILES: F[C@@]12C(=O)C[C@]3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C
Compound: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-hydroxy-2-methylpropanenitrile
SMILES: OC[C@](C#N)(C1=CC(=CC(=C1)CN2N=CN=C2)C(C#N)(C)C)C
Compound: 1-{[3,5-bis(1-cyano-1-methylethyl)phenyl]methyl}-4-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,4lambda5-triazol-4-ylium
SMILES: O=C(O)[C@H]1OC([N+]=2C=NN(C2)CC3=CC(=CC(=C3)C(C#N)(C)C)C(C#N)(C)C)[C@H](O)[C@H]([C@@H]1O)O
Compound: (2S,3S,4S,5R)-6-[2-cyano-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1OC(OCC(C#N)(C2=CC(=CC(=C2)CN3N=CN=C3)C(C#N)(C)C)C)[C@H](O)[C@H]([C@@H]1O)O
Compound: 2,2'-(5-hydroxy-1,3-phenylene)bis(2-methylpropanenitrile)
SMILES: OC1=CC(=CC(=C1)C(C#N)(C)C)C(C#N)(C)C
Compound: 2-[3-(2-cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile
SMILES: O=CC1=CC(=CC(=C1)C(C#N)(C)C)C(C#N)(C)C
Compound: 1-hydroxy-1,2,4-triazole
SMILES: ON1N=CN=C1
Compound: 2-[3-(2-cyanopropan-2-yl)-5-(hydroxymethyl)phenyl]-2-methylpropanenitrile
SMILES: OCC1=CC(=CC(=C1)C(C#N)(C)C)C(C#N)(C)C
Compound: 3,5-bis(2-cyanopropan-2-yl)benzoic acid
SMILES: O=C(O)C1=CC(=CC(=C1)C(C#N)(C)C)C(C#N)(C)C
Compound: (3S)-3-(4-chlorophenyl)-4-hydroxybutanoic acid
SMILES: ClC1=CC=C([C@H](CO)CC(=O)O)C=C1
Compound: (2R,3R,4R,5S)-6-{[3-(4-chlorophenyl)-4-hydroxybutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=C([C@H](CO)CC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)C=C1
Compound: (2R,3R,4R,5S)-6-{4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)C(=C1)NCC=3OC=CC3
Compound: 2-amino-4-chloro-5-sulfamoylbenzoic acid
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)N
Compound: 1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILES: S(SCC(C(=O)N1C(C(=O)O)CCC1)C)CC(N)C(=O)O
Compound: 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILES: S(CC(C(=O)N1C(C(=O)O)CCC1)C)C
Compound: cyclopropanecarbaldehyde
SMILES: O=CC1CC1
Compound: 3-Hydroxyprazepam
SMILES: ClC1=CC=2C(=N[C@@H](O)C(N(C2C=C1)CC3CC3)=O)C4=CC=CC=C4
Compound: 5-(2-chlorophenyl)-7-(dihydroxyamino)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES: ClC1=C(C2=NCC(=O)NC3=C2C=C(N(O)O)C=C3)C=CC=C1
Compound: 7-Aminoclonazepam
SMILES: ClC1=C(C2=NCC(=O)NC3=C2C=C(N)C=C3)C=CC=C1
Compound: 2-[(E)-{2-[2-amino-2-(4-hydroxyphenyl)acetamido]-2-carboxyethylidene}amino]-3-methyl-3-sulfanylbutanoic acid
SMILES: SC(C(/N=C/[C@H](NC(=O)C(N)C1=CC=C(O)C=C1)C(=O)O)C(=O)O)(C)C
Compound: (4S)-2-{2-[amino(4-hydroxyphenyl)methyl]-5-oxo-1,3-oxazol-4-ylidene}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: S1C(N[C@@H](C1(C)C)C(=O)O)=C2N=C([C@@H](N)C3=CC=C(O)C=C3)OC2=O
Compound: 1-cyclohexyl-5-{4-[(4-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCCCC4)C=C2)[C@H](C1)O
Compound: 1-[(3S)-3-hydroxycyclohexyl]-5-{4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4C[C@@H](O)CCC4)C=C2)CC1
Compound: 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]- 3,4-dihydro-4-hydroxy-2(1H)-quinolinone Hydroxylation
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCCCC4)C=C2)C=C1
Compound: 1-(3-hydroxycyclohexyl)-5-{4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CC(O)CCC4)C=C2)CC1
Compound: 1-(2-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4C(O)CCCC4)C=C2)C=C1
Compound: 1-(4-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium
SMILES: O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCC(O)CC4)C=C2)C=C1
Compound: Spongouridin
SMILES: O=C1N(C=CC(N1)=O)C2OC(CO)C(C2O)O
Compound: 4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide
SMILES: O=C(N)C=1N=CNC1/N=N/N(CO)C
Compound: 2-methylhydrazin-1-ol
SMILES: ONNC
Compound: (1R)-1-ethynyl-1-hydroxy-8-(hydroxymethyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: O=C1C=C2C(C3C(C4C([C@](O)(C#C)CC4)(C)CC3)CC2)(C)CC1CO
Compound: (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-amino-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-13-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
SMILES: O=C1O[C@H]([C@](OC)([C@@H](O)[C@@H](C(N)[C@@H](C)C[C@@]([C@H]([C@@H]([C@H]([C@@H]1C)O[C@H]2O[C@@H]([C@@H](O)[C@](C2)(OC)C)C)C)O[C@H]3O[C@H](C[C@H]([C@@H]3O)N(C)C)C)(O)C)C)C)CC
Compound: 2-[2-(pyridine-4-carbonyl)hydrazinyl]propanoic acid
SMILES: O=C(NN[C@H](C(=O)O)C)C1=CC=NC=C1
Compound: glycerol 1-phosphate
SMILES: OCC(O)COP(O)(O)=O
Compound: 2-[2-(pyridine-4-carbonyl)hydrazinyl]pentanedioic acid
SMILES: O=C(NN[C@H](C(=O)O)CCC(=O)O)C1=CC=NC=C1
Compound: (2R,3R,4S,5S)-3,4,5-trihydroxy-6-(pyridine-4-carbonyl)oxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1OC(C(=O)C2=CC=NC=C2)[C@H](O)[C@H]([C@@H]1O)O
Compound: (3E)-3-(acetamidoimino)-2-methylpropanoic acid
SMILES: O=C(O)[C@H](/C=N/NC(=O)C)C
Compound: 2-[(E)-(acetamidoimino)methyl]pentanedioic acid
SMILES: O=C(O)[C@H](/C=N/NC(=O)C)CCC(=O)O
Compound: 2-(difluoromethoxy)-2,2-difluoroacetic acid
SMILES: FC(F)(OC(F)F)C(=O)O
Compound: (E)-5-chloro-3-ethynylpent-4-ene-2,3-diol
SMILES: Cl/C=C/C(O)(C#C)C(O)C
Compound: (2R,3R,4S,5S)-6-[(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: Cl/C=C/C(C#C)(C1O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]1O)O)CC
Compound: (1'-Hydroxyethyl)etodolac
SMILES: O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC=CC23)CCO)CC
Compound: 6-hydroxyetodolac
SMILES: O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC(=CC23)O)CC)CC
Compound: 7-hydroxyetodolac
SMILES: O=C(O)C[C@@]1(OCCC2=C1NC=3C(=C(O)C=CC23)CC)CC
Compound: [1-ethyl-8-(hydroxymethyl)-3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILES: O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC=CC23)CO)CC
Compound: 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid
SMILES: O=C(O)C[C@@H]1OCCC2=C1NC=3C(=CC=CC23)CC
Compound: ethyl 2-(8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate
SMILES: O=C(OCC)C[C@@H]1OCCC2=C1NC=3C(=CC=CC23)CC
Compound: ethyl 2-[4-(carbamoylamino)-8-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetate
SMILES: O=C(NC1C=2C3=C(C(=CC=C3)CC)NC2C(CC(=O)OCC)OC1)N
Compound: N-Desmethylzopiclone
SMILES: ClC1=CN=C(N2C(=O)C=3N=CC=NC3[C@@H]2OC(=O)N4CCNCC4)C=C1
Compound: N-Oxidezopiclone
SMILES: ClC1=CN=C(N2C(=O)C=3N=CC=NC3[C@@H]2OC(=O)N4CC[N+]([O-])(C)CC4)C=C1
Compound: Famotidine sulfoxide
SMILES: S(=O)(=O)(/N=C(\N)/CC[S@](=O)CC=1N=C(N=C(N)N)SC1)N
Compound: trans-4-Hydroxyglyburide
SMILES: ClC1=CC(=C(OC)C=C1)C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NC3CCC(O)CC3)C=C2
Compound: 3-Hydroxyglibenclamide
SMILES: ClC1=CC(=C(OC)C=C1)C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NC3CC(O)CCC3)C=C2
Compound: 5-chloro-N-[2-(4-{[(2-hydroxycyclohexyl)carbamoyl]aminosulfonyl}phenyl)ethyl]-2-methoxybenzamide
SMILES: ClC1=CC(=C(OC)C=C1)C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NC3C(O)CCCC3)C=C2
Compound: 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}propyl)-2-methoxybenzamide
SMILES: ClC1=CC(=C(OC)C=C1)C(=O)NC[C@@H](C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C
Compound: 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}-2-hydroxypropyl)-2-methoxybenzamide
SMILES: ClC1=CC(=C(OC)C=C1)C(=O)NC[C@](O)(C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C
Compound: 5-hydroxyindapamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=C(O)C=C3)C[C@@H]2C)C=C1
Compound: 4-chloro-N-(5-hydroxy-2-methylindol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=C(O)C=C3)C=C2C)C=C1
Compound: 4-chloro-N-(3,5-dihydroxy-2-methylindol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=C(O)C=C3)C(=C2C)O)C=C1
Compound: 4-chloro-N-(5-hydroxy-2-methyl-3-oxo-2H-indol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=C(O)C=C3)C([C@@H]2C)=O)C=C1
Compound: dehydroindapamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=CC=C3)C=C2C)C=C1
Compound: 4-chloro-N-(3-hydroxy-2-methylindol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=CC=C3)C(=C2C)O)C=C1
Compound: 4-chloro-N-(2-methyl-3-oxo-2H-indol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C=CC=C3)C([C@@H]2C)=O)C=C1
Compound: 4-chloro-N-(4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydroindol-1-yl)-3-sulfamoylbenzamide
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C(O)C(O)C=C3)CC2C)C=C1
Compound: (1R,2S,3S,4R)-6-[1-(4-chloro-3-sulfamoylbenzamido)-5-hydroxy-2-methyl-2,3,4,5-tetrahydroindol-4-yl]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)NN2C3=C(C(C(O)C=C3)C4[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H](C4)O)CC2C)C=C1
Compound: 4-chloro-3-sulfamoylbenzoic acid
SMILES: ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C=C1
Compound: 2-methylindolin-1-amine
SMILES: N1(N)C2=C(C=CC=C2)C[C@@H]1C
Compound: O-desmethyl Gefitinib
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN4CCOCC4)=C(C3)O
Compound: 4-[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]morpholin-3-ol
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN4[C@@H](O)COCC4)=C(C3)OC
Compound: 4-[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]morpholin-3-one
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN4C(=O)COCC4)=C(C3)OC
Compound: 4-defluoro-4-hydroxy Gefitinib
SMILES: ClC1=C(O)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN4CCOCC4)=C(C3)OC
Compound: 4-[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]-4-hydroxymorpholin-4-ium
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCC[N+]4(O)CCOCC4)=C(C3)OC
Compound: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-{3-[methyl(propyl)amino]propoxy}quinazolin-4-amine
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(CCC)C)=C(C3)OC
Compound: 3-{[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl](hydroxymethyl)amino}propan-1-ol
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(CO)CCCO)=C(C3)OC
Compound: N-[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]-N-(3-hydroxypropyl)formamide
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(C=O)CCCO)=C(C3)OC
Compound: 2-chloro-4-[(7-methoxy-6-{3-[methyl(propyl)amino]propoxy}quinazolin-4-yl)amino]phenol
SMILES: ClC1=C(O)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(CCC)C)=C(C3)OC
Compound: 2-chloro-4-[(6-{3-[(hydroxymethyl)(3-hydroxypropyl)amino]propoxy}-7-methoxyquinazolin-4-yl)amino]phenol
SMILES: ClC1=C(O)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(CO)CCCO)=C(C3)OC
Compound: N-[3-({4-[(3-chloro-4-hydroxyphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]-N-(3-hydroxypropyl)formamide
SMILES: ClC1=C(O)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN(C=O)CCCO)=C(C3)OC
Compound: 3-{[3-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]amino}propan-1-ol
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCNCCCO)=C(C3)OC
Compound: 2-chloro-4-[(6-{3-[(3-hydroxypropyl)amino]propoxy}-7-methoxyquinazolin-4-yl)amino]phenol
SMILES: ClC1=C(O)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCNCCCO)=C(C3)OC
Compound: 4-[(3-chloro-4-fluorophenyl)amino]-6-{3-[(3-hydroxypropyl)amino]propoxy}quinazolin-7-ol
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCNCCCO)=C(C3)O
Compound: O-Desmorpholinopropyl Gefitinib
SMILES: C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)O)OC
Compound: 3-aminopropan-1-ol
SMILES: OCCCN
Compound: 6-(3-aminopropoxy)-4-[(3-chloro-4-fluorophenyl)amino]quinazolin-7-ol
SMILES: ClC1=C(F)C=CC(=C1)NC2=NC=NC=3C2=CC(OCCCN)=C(C3)O
Compound: 3,5-diamino-2-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-6-(2,3-dichlorophenyl)-1,2lambda5,4-triazin-2-ylium
SMILES: ClC1=C(Cl)C=CC=C1C2=N[N+](=C(N)N=C2N)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O
Compound: (2S,3S,4S,5R)-6-[[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=C(Cl)C=CC=C1C2=NN=C(N)N=C2NC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O
Compound: 3,5-diamino-6-(2,3-dichlorophenyl)-2-hydroxy-1,2,4-triazin-2-ium
SMILES: ClC1=C(Cl)C=CC=C1C2=N[N+](O)=C(N)N=C2N
Compound: 2-methyllamotrigine
SMILES: ClC1=C(Cl)C=CC=C1C=2N=[N+](C(=N)NC2N)C
Compound: 4-{[(3Z)-5-(4-chlorophenyl)-3-(isopropylimino)phenazin-2-yl]amino}phenol
SMILES: ClC1=CC=C(N2C=3C(=NC4=C2C=CC=C4)C=C(NC5=CC=C(O)C=C5)\C(\C3)=N/C(C)C)C=C1
Compound: (3Z)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)amino]-3-(isopropylimino)phenazin-1-ol
SMILES: ClC1=CC=C(N2C=3C(=NC4=C2C=CC=C4)C(O)=C(NC5=CC=C(Cl)C=C5)\C(\C3)=N/C(C)C)C=C1
Compound: (2R,3R,4R,5S)-6-{[(3E)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)amino]-3-(isopropylimino)phenazin-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=C(N2C=3C(=NC4=C2C=CC=C4)C(OC5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O)=C(NC6=CC=C(Cl)C=C6)\C(\C3)=N\C(C)C)C=C1
Compound: (4-{[(3Z)-5-(4-chlorophenyl)-3-(isopropylimino)phenazin-2-yl]amino}phenyl)oxidanesulfonic acid
SMILES: ClC1=CC=C(N2C=3C(=NC4=C2C=CC=C4)C=C(NC5=CC=C(OS(=O)(=O)O)C=C5)\C(\C3)=N/C(C)C)C=C1
Compound: Levetiracetam acid
SMILES: O=C1N([C@H](C(=O)O)CC)CCC1
Compound: 10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-5lambda4-phenothiazin-5-one
SMILES: S1(=O)C2=C(N(C[C@@H](CN(C)C)C)C3=C1C=CC=C3)C=C(OC)C=C2
Compound: N,N-didesmethyllevomepromazine
SMILES: S1C2=C(N(C[C@@H](CN)C)C3=C1C=CC=C3)C=C(OC)C=C2
Compound: O-desmethyllevomepromazine
SMILES: S1C2=C(N(C[C@@H](CN(C)C)C)C3=C1C=CC=C3)C=C(O)C=C2
Compound: 7-hydroxylevomepromazine
SMILES: S1C2=C(N(C[C@H](CN(C)C)C)C3=C1C=CC(=C3)OC)C=CC(=C2)O
Compound: 10-[(2R)-3-(dimethylamino)-2-methylpropyl]phenothiazine-2,7-diol
SMILES: S1C2=C(N(C[C@H](CN(C)C)C)C3=C1C=CC(=C3)O)C=CC(=C2)O
Compound: 3-Hydroxylevomepromazine
SMILES: S1C2=C(N(C[C@H](CN(C)C)C)C3=C1C=CC=C3)C=C(OC)C(=C2)O
Compound: 10-[(2R)-3-(dimethylamino)-2-methylpropyl]phenothiazine-2,3-diol
SMILES: S1C2=C(N(C[C@H](CN(C)C)C)C3=C1C=CC=C3)C=C(O)C(=C2)O
Compound: (2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate
SMILES: S(=O)(=O)(O[N+]1=C(N=C(N2CCCCC2)C=C1N)N)O
Compound: 2,6-diamino-1-{[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-(piperidin-1-yl)pyrimidin-1-ium
SMILES: O=C(O)[C@H]1OC(O[N+]2=C(N=C(N3CCCCC3)C=C2N)N)[C@H](O)[C@H]([C@@H]1O)O
Compound: N-demethylmirtazapine
SMILES: N1=C2N3C(C=4C=CC=CC4CC2=CC=C1)CNCC3
Compound: 8-hydroxymirtazapine
SMILES: OC1=CN=C2N3[C@@H](CN(C)CC3)C4=C(CC2=C1)C=CC=C4
Compound: Mirtazapine-N-oxide
SMILES: [O-][N+]1(CC2N(C3=NC=CC=C3CC4=C2C=CC=C4)CC1)C
Compound: 2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl L-glucopyranosiduronic acid
SMILES: O=C(O)[C@H]1OC(OC2=CN=C3N4C(CN(C)CC4)C5=C(CC3=C2)C=CC=C5)[C@H](O)[C@H]([C@@H]1O)O
Compound: 4-(6-hydroxynaphthalen-2-yl)butan-2-one
SMILES: O=C(CCC1=CC=2C(=CC(O)=CC2)C=C1)C
Compound: 4-(6-methoxynaphthalen-2-yl)butan-2-ol
SMILES: O(C1=CC=2C(=CC(CC[C@@H](O)C)=CC2)C=C1)C
Compound: 6-(3-hydroxybutyl)naphthalen-2-ol
SMILES: OC1=CC=2C(=CC(CC[C@@H](O)C)=CC2)C=C1
Compound: 2-(6-hydroxynaphthalen-2-yl)acetic acid
SMILES: O=C(O)CC1=CC=2C(=CC(O)=CC2)C=C1
Compound: hydroxyethylflurazepam
SMILES: ClC1=CC=2C(=NCC(N(C2C=C1)CCN(CCO)CC)=O)C3=C(F)C=CC=C3
Compound: (2R,3R,4R,5S)-6-[2-({2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl}(ethyl)amino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=2C(=NCC(N(C2C=C1)CCN(CCOC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)CC)=O)C4=C(F)C=CC=C4
Compound: didesethylflurazepam
SMILES: ClC1=CC=2C(=NCC(N(C2C=C1)CCN)=O)C3=C(F)C=CC=C3
Compound: (2R,3R,4R,5S)-6-[1-(3-carbamoyl-4-hydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(O)C=CC(=C1)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)CNC(CCC3=CC=CC=C3)C
Compound: 2-hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzamide
SMILES: O=C(N)C1=C(O)C=CC(=C1)C(O)CNC(CCC2=CC=C(O)C=C2)C
Compound: (2R,3R,4R,5S)-6-[4-(3-{[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino}butyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(O)C=CC(=C1)C(O)CNC(CCC2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C
Compound: 2,3-dihydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
SMILES: O=C(N)C1=C(O)C(O)=CC(=C1)C(O)CNC(CCC2=CC=CC=C2)C
Compound: (2R,3R,4R,5S)-6-[1-(3-carbamoyl-4,5-dihydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(O)C(O)=CC(=C1)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)CNC(CCC3=CC=CC=C3)C
Compound: (2R,3R,4R,5S)-6-(3-carbamoyl-2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(O)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=CC(=C1)C(O)CNC(CCC3=CC=CC=C3)C
Compound: 5,6-dihydroxy-1-(4-phenylbutan-2-yl)indole-7-carboxamide
SMILES: O=C(N)C1=C(O)C(O)=CC2=C1N(C=C2)[C@H](CCC3=CC=CC=C3)C
Compound: (2R,3R,4R,5S)-6-{[7-carbamoyl-5-hydroxy-1-(4-phenylbutan-2-yl)indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)C(O)=CC3=C1N(C=C3)C(CCC4=CC=CC=C4)C
Compound: (2R,3R,4R,5S)-6-{[7-carbamoyl-6-hydroxy-1-(4-phenylbutan-2-yl)indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(N)C1=C(O)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=CC3=C1N(C=C3)C(CCC4=CC=CC=C4)C
Compound: 7 -thiospironolactone
SMILES: SC1C2C(C3(CCC(C=C3C1)=O)C)CCC4(C2CCC45OC(=O)CC5)C
Compound: 10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILES: O=C1C=C2C(C3C(C4C(C5(OC(=O)CC5)CC4)(C)CC3)CC2)(C)CC1
Compound: 3-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
SMILES: O=C1C=C2C(C3C(C4C(C(O)(CCC(=O)O)CC4)(C)CC3)CC2)(C)CC1
Compound: 7-thiomethylspironolactone
SMILES: S(C1C2C(C3(CCC(C=C3C1)=O)C)CCC4(C2CCC45OC(=O)CC5)C)C
Compound: 6-hydroxy-7-(thiomethyl)spironolactone
SMILES: S(C1C(O)C2=CC(=O)CCC2(C)C3C1C4C(C5(OC(=O)CC5)CC4)(C)CC3)C
Compound: 10,13-dimethyl-7-methylsulfinylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILES: S(=O)(C1C2C(C3(CCC(C=C3C1)=O)C)CCC4(C2CCC45OC(=O)CC5)C)C
Compound: 5-hydroxy-4-methanesulfinyl-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
SMILES: S(=O)(C1C(O)C2=CC(=O)CCC2(C)C3C1C4C(C5(OC(=O)CC5)CC4)(C)CC3)C
Compound: 3-hydroxy-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
SMILES: O=C1C=C2C=CC3C4C(C5(OC(=O)CC5)CC4O)(C)CCC3C2(C)CC1
Compound: 4-methanesulfonyl-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
SMILES: S(=O)(=O)(C1C2C(C3(CCC(C=C3C1)=O)C)CCC4(C2CCC45OC(=O)CC5)C)C
Compound: 5-hydroxy-4-methanesulfonyl-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
SMILES: S(=O)(=O)(C1C(O)C2=CC(=O)CCC2(C)C3C1C4C(C5(OC(=O)CC5)CC4)(C)CC3)C
Compound: 17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid
SMILES: O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1
Compound: hydroxyitraconazole
SMILES: ClC1=C(C=CC(=C1)Cl)[C@@]2(O[C@@H](COC3=CC=C(N4CCN(C5=CC=C(N6C(=O)N(C(C(O)C)C)N=C6)C=C5)CC4)C=C3)CO2)CN7N=CN=C7
Compound: ketoitraconazole
SMILES: ClC1=C(C=CC(=C1)Cl)[C@@]2(O[C@@H](COC3=CC=C(N4CCN(C5=CC=C(N6C(=O)N(C(C(=O)C)C)N=C6)C=C5)CC4)C=C3)CO2)CN7N=CN=C7
Compound: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILES: ClC1=C(C=CC(=C1)Cl)[C@@]2(O[C@@H](COC3=CC=C(N4CCN(C5=CC=C(N6C(=O)NN=C6)C=C5)CC4)C=C3)CO2)CN7N=CN=C7
Compound: 4-amino-N-[2-(4-hydroxyphenyl)pyrazol-3-yl]benzenesulfonamide
SMILES: S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3
Compound: 3-(4-aminobenzenesulfonamido)-1-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-phenyl-1lambda5-pyrazol-1-ylium
SMILES: S(=O)(=O)(NC=1N([N+](C2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=CC1)C3=CC=CC=C3)C4=CC=C(N)C=C4
Compound: (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid
SMILES: S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(N)C=C4
Compound: (2R,3R,4R,5S)-6-{4-[5-(4-aminobenzenesulfonamido)pyrazol-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4
Compound: N4-Acetylsulfaphenazole
SMILES: S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3
Compound: (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-acetamidobenzenesulfonamido]oxane-2-carboxylic acid
SMILES: S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(NC(=O)C)C=C4
Compound: 1-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-(4-acetamidobenzenesulfonamido)-2-phenyl-1lambda5-pyrazol-1-ylium
SMILES: S(=O)(=O)(NC=1N([N+](C2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=CC1)C3=CC=CC=C3)C4=CC=C(NC(=O)C)C=C4
Compound: (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-1-ol
SMILES: ClC1=CC/2=C(SC=3C=CC=C(C3\C2=C\CCN(C)C)O)C=C1
Compound: (9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
SMILES: ClC1=CC/2=C(SC=3C=CC(=CC3\C2=C\CCN(C)C)O)C=C1
Compound: Chloroprothixene sulfoxide
SMILES: ClC1=CC/2=C([S@@](=O)C=3C=CC=CC3\C2=C\CCN(C)C)C=C1
Compound: 3-O-methyltolcapone
SMILES: O=[N+]([O-])C1=C(O)C(OC)=CC(=C1)C(=O)C2=CC=C(C)C=C2
Compound: (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenoxy]oxane-2-carboxylic acid
SMILES: O=[N+]([O-])C1=C(O)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=CC(=C1)C(=O)C3=CC=C(C)C=C3
Compound: (3,4-dihydroxy-5-nitrophenyl)-[4-(hydroxymethyl)phenyl]methanone
SMILES: O=[N+]([O-])C1=C(O)C(O)=CC(=C1)C(=O)C2=CC=C(CO)C=C2
Compound: (3-amino-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
SMILES: O=C(C1=CC(O)=C(O)C(=C1)N)C2=CC=C(C)C=C2
Compound: (2R,3R,4R,5S)-6-[3-amino-2-hydroxy-5-(4-methylbenzoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=C(O)C(=C1)N)C3=CC=C(C)C=C3
Compound: Tolcapone 5-amino-3-O-sulfate
SMILES: S(=O)(=O)(OC1=C(O)C(N)=CC(=C1)C(=O)C2=CC=C(C)C=C2)O
Compound: N-[2,3-dihydroxy-5-(4-methylbenzoyl)phenyl]acetamide
SMILES: O=C(C1=CC(O)=C(O)C(=C1)NC(=O)C)C2=CC=C(C)C=C2
Compound: (2R,3R,4R,5S)-6-[3-acetamido-2-hydroxy-5-(4-methylbenzoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]2O)O)=C(O)C(=C1)NC(=O)C)C3=CC=C(C)C=C3
Compound: 4-(3,4-dihydroxy-5-nitrobenzoyl)benzaldehyde
SMILES: O=[N+]([O-])C1=C(O)C(O)=CC(=C1)C(=O)C2=CC=C(C=O)C=C2
Compound: 4-(3,4-dihydroxy-5-nitrobenzoyl)benzoic acid
SMILES: O=[N+]([O-])C1=C(O)C(O)=CC(=C1)C(=O)C2=CC=C(C(=O)O)C=C2
Compound: Docetaxel Hydroxy tert-Butylcarbamate
SMILES: O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(CO)(C)C)C6=CC=CC=C6)C
Compound: 4-(acetyloxy)-13alpha-{[(2R,3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7beta,10beta-trihydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate
SMILES: O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)OC(=O)[C@H](O)[C@@H](N6C(=O)OC(C6)(C)C)C7=CC=CC=C7)C
Compound: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxy-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: O=C1[C@@]2([C@H]([C@]3(OC(=O)C)[C@@H](OC3)C[C@H]2O)[C@@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C[C@H](C(=C([C@@H]1O)C5(C)C)C)OC(=O)[C@@H](O)[C@H](N6C(=O)OC(C6O)(C)C)C7=CC=CC=C7)C
Compound: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES: O=C1[C@@]2([C@H]([C@]3(OC(=O)C)[C@@H](OC3)C[C@H]2O)[C@@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C[C@H](C(=C([C@@H]1O)C5(C)C)C)OC(=O)[C@@H](O)[C@H](N6C(=O)OC(C6=O)(C)C)C7=CC=CC=C7)C
Compound: (2R,3R,4R,5S)-6-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=2C(=NC(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C(N(C2C=C1)C)=O)C4=CC=CC=C4
Compound: (2R,3R,4R,5S)-6-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=2C(=NC(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C(NC2C=C1)=O)C4=CC=CC=C4
Compound: 4-(4-tert-butylphenyl)-4-hydroxybutanal
SMILES: O=CCC[C@H](O)C1=CC=C(C(C)(C)C)C=C1
Compound: 4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-ol
SMILES: OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3CCN(CCC[C@H](O)C4=CC=C(C(CO)(C)C)C=C4)CC3
Compound: 2-methyl-2-[4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]phenyl]propanal
SMILES: O=CC(C1=CC=C([C@@H](O)CCCN2CCC(C(O)(C3=CC=CC=C3)C4=CC=CC=C4)CC2)C=C1)(C)C
Compound: [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] hydrogen sulfate
SMILES: S(=O)(=O)(OC1=C(C2=C(OC(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)(C)CC2)C(=C1C)C)C)O
Compound: 2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxymethyl}-5-(hydroxymethyl)-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-6-yl)oxidanesulfonic acid
SMILES: S(=O)(=O)(OC1=C(C2=C(OC(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)(C)CC2)C(=C1C)C)CO)O
Compound: Troglitazone glucuronide
SMILES: S1C(=O)NC(C1CC2=CC=C(OCC3(OC4=C(C(=C(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]5O)O)C(=C4C)C)C)CC3)C)C=C2)=O
Compound: 5-({4-[4-(3-hydroxy-2,4,5-trimethyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylbutoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
SMILES: S1C(=O)NC(C1CC2=CC=C(OCC(CCC=3C(=O)C(=C(C)C(C3C)O)C)C)C=C2)=O
Compound: Troglitazone quinone
SMILES: S1C(=O)NC(C1CC2=CC=C(OCC(O)(CCC=3C(=O)C(=C(C)C(C3C)=O)C)C)C=C2)=O
Compound: 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyloxysulfonic acid
SMILES: S(=O)(=O)(OC(=O)C=1C(=O)C2=C(C=C(N3C[C@@H](NCC3)C)C(=C2C)F)N(C1)C4CC4)O
Compound: 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methyl-4-sulfopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILES: S(=O)(=O)(O)N1[C@H](CN(C2=C(F)C(=C3C(=O)C(C(=O)O)=CN(C3=C2)C4CC4)C)CC1)C
Compound: 6,7-dihydrocanrenone
SMILES: O=C1C=C2[C@@]([C@H]3[C@@H]([C@@H]4[C@@]([C@]5(OC(=O)CC5)CC4)(C)CC3)CC2)(C)CC1
Compound: (2S,3S,4R,5S,6R)-6-({3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C1C=C2C=C[C@@H]3[C@@H]4[C@@]([C@@](O)(CCC(=O)O[C@@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H]([C@H]5O)O)CC4)(C)CC[C@H]3[C@]2(C)CC1
Compound: (7S)-6-(5-chloropyridin-2-yl)-1,5-dioxo-7H-1lambda5-pyrrolo[3,4-b]pyrazin-7-yl 4-methylpiperazine-1-carboxylate
SMILES: ClC1=CN=C(N2C(=O)C=3N=CC=[N+](C3[C@@H]2OC(=O)N4CCN(C)CC4)[O-])C=C1
Compound: (9bR)-9b-fluoro-5,10-dihydroxy-1,1,9a-trimethyl-2H,3H,3bH,4H,5H,5aH,6H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(C(O)CC1C=4CCC(C4CC2O)(C)C)CC(=O)CC3)C
Compound: (9bR)-9b-fluoro-10-hydroxy-1,1,9a-trimethyl-2H,3H,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C3(C(=CC(=O)CC3)CCC1C=4CCC(C4CC2O)(C)C)C
Compound: (1S,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,8H,9H-cyclopenta[a]phenanthren-7-one
SMILES: F[C@@]12C=CC3([C@@](O)(C)CCC3C1CCC4C2(CCC(C4)=O)C)C
Compound: (1S,9aS,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione
SMILES: F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C
Compound: 2-(2-acetylhydrazinyl)propanoic acid
SMILES: O=C(O)[C@@H](NNC(=O)C)C
Compound: 2-acetohydrazidopentanedioic acid
SMILES: O=C(O)[C@@H](NNC(=O)C)CCC(=O)O
Compound: (3R,4S,5S,6S)-2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]-3,4,5-trihydroxy-1,2-oxazinane-6-carboxylic acid
SMILES: ClC1=C(Cl)C=CC=C1C2=NN=C(N)N=C2N3O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]3O)O
Compound: N-Desmethyllevomepromazine
SMILES: S1C2=C(N(C[C@H](CNC)C)C3=C1C=CC=C3)C=C(OC)C=C2
Compound: 6-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S1C(=O)NC(C1CC2=CC=C(OCC3(OC4=C(C(=C(OC5OC(C(=O)O)C(O)C(C5O)O)C(=C4C)C)C)CC3)C)C=C2)=O
Compound: 1-Cyclopropyl-4-oxo-5-methyl-6-fluoro-7-[(2-aminopropyl)amino]-1,4-dihydroquinoline-3-carboxylic acid
SMILES: FC1=C(NC[C@@H](N)C)C=C2N(C=C(C(C2=C1C)=O)C(=O)O)C3CC3
Compound: 1-Cyclopropyl-4-oxo-5-methyl-6-fluoro-7-[(2-aminoethyl)amino]-1,4-dihydroquinoline-3-carboxylic acid
SMILES: FC1=C(NCCN)C=C2N(C=C(C(C2=C1C)=O)C(=O)O)C3CC3
Compound: halauxifen-methyl
SMILES: N1=C(C=C(C(=C1C(=O)OC)Cl)N)C2=CC=C(C(=C2F)OC)Cl
Compound: N-arachidonoyl-L-serine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CO)=O
Compound: N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide
SMILES: O(CC1=C(NS(=O)(=O)C(F)F)C(C(C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C
Compound: (R)-pyrimisulfan
SMILES: O(CC1=C(NS(=O)(=O)C(F)F)C([C@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C
Compound: (S)-pyrimisulfan
SMILES: O(CC1=C(NS(=O)(=O)C(F)F)C([C@@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C
Compound: tyclopyrazoflor
SMILES: C=1N=CC=CC1N2N=C(C(=C2)N(C(=O)CCSCCC(F)(F)F)CC)Cl
Compound: (2E)-oct-2-enoate
SMILES: C(/C=C/CCCCC)(=O)[O-]
Compound: (R)-lisofylline
SMILES: C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C
Compound: 2,3,4,5-tetrahydroxypentanal
SMILES: OCC(O)C(O)C(O)C=O
Compound: (2E)-decenoate
SMILES: C(CCCCCC)/C=C/C([O-])=O
Compound: 2-methyloctadecanoate
SMILES: [O-]C(C(CCCCCCCCCCCCCCCC)C)=O
Compound: 2-methylstearoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: prostaglandin F2alpha-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2,6-dimethylheptanoate
SMILES: [O-]C(=O)C(CCCC(C)C)C
Compound: alanine-2,3,3,3-d4
SMILES: C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H]
Compound: cis-5-caffeoyl-quinic acid
SMILES: O(C(=O)/C=C\C1=CC(O)=C(O)C=C1)[C@@]2(C[C@](O)(C[C@]([C@@]2(O)[H])(O)[H])C(O)=O)[H]
Compound: 2-Imidazolidone-4-carboxylic acid
SMILES: OC(=O)C1NC(=O)NC1
Compound: 1-cyclohexenol
SMILES: OC=1CCCCC1
Compound: 1-methylester malic acid
SMILES: OC(CC(O)=O)C(OC)=O
Compound: dihydroxymalonic acid
SMILES: OC(O)(C(O)=O)C(O)=O
Compound: beta-indol-3-yl-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3C(NC2)=CC=CC3)CO
Compound: ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILES: O=C(C=1C(C=2C=C(C=CC2)O)NC(NC1C)=S)OCC
Compound: sesquisabinene B
SMILES: C1[C@@]2(C[C@@H]2C(C1)=C)[C@H](CCC=C(C)C)C
Compound: sesquisabinene A
SMILES: C1[C@@]2(C[C@@H]2C(C1)=C)[C@@H](CCC=C(C)C)C
Compound: 8-oxo-GTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C(NC1C(NC(=N2)N)=O)=O
Compound: 8-oxo-GDP(3-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C(NC1C(NC(=N2)N)=O)=O
Compound: 3-hydroxy-3-methylhexanoate
SMILES: CCCC(CC([O-])=O)(O)C
Compound: N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate
SMILES: CCCC(CC(N[C@H](C([O-])=O)CCC(N)=O)=O)(C)O
Compound: N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate
SMILES: CCC/C(=C/C(N[C@H](C([O-])=O)CCC(N)=O)=O)/C
Compound: (2E)-3-methylhex-2-enoate
SMILES: CCC/C(=C/C([O-])=O)/C
Compound: (S)-lisofylline
SMILES: C=12N(C=NC1N(C(N(C2=O)CCCC[C@@H](O)C)=O)C)C
Compound: 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
SMILES: C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C
Compound: 4,4-dimethylcholest-8(14)-en-3beta-ol
SMILES: [C@]12(C(=C3[C@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(C)CC1)CCC4[C@@]2(CC[C@@H](C4(C)C)O)C)[H]
Compound: 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(CO)C)O)C)[H]
Compound: 4beta-formyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C=O)C)O)C)[H]
Compound: 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)[O-])C)O)C)[H]
Compound: 4alpha-carboxyzymosterol(1-)
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@H]4C(=O)[O-])O)C)[H]
Compound: methyl decanoate
SMILES: O=C(OC)CCCCCCCCC
Compound: methyl tridecanoate
SMILES: O=C(OC)CCCCCCCCCCCC
Compound: methyl myristoleate
SMILES: O=C(OC)CCCCCCC/C=C\CCCC
Compound: methyl cis-10-heptadecenoate
SMILES: O=C(OC)CCCCCCCC/C=C\CCCCCC
Compound: methyl linolelaidate
SMILES: O=C(OC)CCCCCCC/C=C/C/C=C/CCCCC
Compound: methyl arachidate
SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCC
Compound: cis-11-eicosenoic acid methyl ester
SMILES: O=C(OC)CCCCCCCCC/C=C\CCCCCCCC
Compound: cis-11,14,17-eicosatrienoic acid methyl ester
SMILES: O=C(OC)CCCCCCCCC/C=C/C/C=C/C/C=C/CC
Compound: cis-5,8,11,14,17-eicosapentaenoic acid methyl ester
SMILES: O=C(OC)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: methyl behenate
SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCCCC
Compound: methyl erucate
SMILES: O=C(OC)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: cis-13,16-Docosadienoic acid methyl ester
SMILES: O=C(OC)CCCCCCCCCCC/C=C/C/C=C/CCCCC
Compound: methyl tricosanoate
SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCCCCC
Compound: methyl tetracosanoate
SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCCCCCC
Compound: cis-4,7,10,13,16,19-docosahexaenoic acid methyl ester
SMILES: O=C(OC)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
Compound: methyl cis-15-tetracosenoate
SMILES: O=C(OC)CCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: ipflufenoquin
SMILES: CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC=3C=CC=C(C3C(C)(C)O)F
Compound: sodorifen
SMILES: [C@H]1([C@@]2(C(=C([C@]1([C@@H](C([C@@H]2C)=C)C)C)C)C)C)C
Compound: pre-sodorifen diphosphate(3-)
SMILES: [C@H]1([C@H](C(=C([C@]1(CC/C(=C/COP(OP([O-])(=O)[O-])(=O)[O-])/C)C)C)C)C)C
Compound: D-galactofuranose
SMILES: C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O
Compound: alpha-D-NeuNAc-(2->9)-alpha-D-NeuNAc
SMILES: [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(=O)O)OC[C@H]([C@H]([C@@]2(O[C@](C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O)[H])O)O
Compound: vincristine(2+)
SMILES: C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC
Compound: sangivamycic acid
SMILES: [C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C(=C2)C(=O)O)N
Compound: enolpyruvoyl-2-diphospho-5'-guanosine(3-)
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(OC(C([O-])=O)=C)(=O)[O-])(=O)[O-])O
Compound: thiogeraniol
SMILES: SC/C=C(/CCC=C(C)C)\C
Compound: dehydro coenzyme F420-0(3-)
SMILES: C1=2N(C3=CC(=CC=C3C=C1C([N-]C(N2)=O)=O)O)C[C@@H]([C@@H]([C@@H](COP(OC(C([O-])=O)=C)(=O)[O-])O)O)O
Compound: deoxycylindrospermopsin zwitterion
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3([N+]1=C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])NC3)[H])C)OS([O-])(=O)=O)[H]