MonarchInit/C3PO huggingface dataset:
Compound: N-[(3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)CO)[C@H](O)[C@@H]1O[C@H]4[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]4CO)O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)CO)[C@@H]5O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO
Compound: (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO
Compound: (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O[C@@H]6CO)O)[C@@H]1O)CO)[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O)CO)C(O)=O
Compound: (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@H]4[C@H](O)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@H]4O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O
Compound: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](O)[C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]1CO)[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O[C@@H]8O[C@H]([C@@H](O)[C@@H](O)[C@@H]8O)C)CO
Compound: rac-GR24
SMILES: O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O.O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O
Compound: ammonium magnesium phosphate
SMILES: P(=O)([O-])([O-])[O-].[Mg+2].[NH4+]
Compound: 6-de(cyclopropylamino)-6-(2-methylazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4C)CO
Compound: ammonium magnesium phosphate hexahydrate
SMILES: P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O.O.O.O.O.O
Compound: ammonium magnesium phosphate monohydrate
SMILES: P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O
Compound: 6-de(cyclopropylamino)-6-(2,2-dimethylazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4(C)C)CO
Compound: 6-de(cyclopropylamino)-6-(azetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4)CO
Compound: 6-de(cyclopropylamino)-6-(3-isopropoxyazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)OC(C)C)CO
Compound: 6-de(cyclopropylamino)-6-(3-fluoroazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)F)CO
Compound: 6-de(cyclopropylamino)-6-(3-methoxyazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)OC)CO
Compound: 6-de(cyclopropylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)(C5CC5)F)CO
Compound: 6-de(cyclopropylamino)-6-(isobutylamino)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NCC(C)C)CO
Compound: 6-de(cyclopropylamino)-6-[(S)-sec-butylamino]abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N[C@@H](C)CC)CO
Compound: 6-de(cyclopropylamino)-6-(isopropylamino)abacavir
SMILES: [C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NC(C)C)CO
Compound: DON-sulfonate 1
SMILES: C1[C@]2([C@]3([C@@]4([C@@]([C@H]([C@@]1(C)C([C@H]4O)=O)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C)O
Compound: DON-sulfonate 2
SMILES: C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C
Compound: (R)-cyclaniliprole
SMILES: C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
Compound: (S)-cyclaniliprole
SMILES: C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
Compound: 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
SMILES: C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl
Compound: DON-sulfonate 3
SMILES: C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C
Compound: DON-10-S-cysteine
SMILES: C1O[C@]21[C@]3([C@@]4([C@@]([C@@H]([C@@H](C)C([C@H]4O)=O)SC[C@H](N)C(O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C
Compound: DON-13-S-cysteine
SMILES: O[C@@]1([C@]2([C@@]3([C@@](C(C(C)C([C@H]3O)=O)[H])(O[C@@]1([C@H](O)C2)[H])[H])CO)C)CSC[C@H](N)C(O)=O
Compound: DON-3-sulfate
SMILES: C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](OS(=O)(=O)O)C3)[H])[H])CO)C
Compound: DON-10-gamma-glutamylcysteine
SMILES: S(C[C@H](NC(CC[C@@H](C(=O)O)N)=O)C(O)=O)[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H]
Compound: (+)-GR24
SMILES: O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O
Compound: DON-10-glutathione
SMILES: OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CS[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)[C@@H]1C)O)CO)[H])=O)N)=O
Compound: DON-10-isoleucine
SMILES: OC([C@H]([C@H](CC)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O
Compound: DON-15-sulfate
SMILES: C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@@H](C3)O)[H])[H])COS(=O)(=O)O)C
Compound: DON-10-leucine
SMILES: OC([C@H](CC(C)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O
Compound: DON-10-phenylalanine
SMILES: N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@@H](CC5=CC=CC=C5)C(O)=O
Compound: DON-10-tyrosine
SMILES: N([C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])[C@H](C(=O)O)CC=5C=CC(=CC5)O
Compound: DON-15-penicillin G
SMILES: C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](O)C3)[H])[H])COC([C@@H](NC(CC5=CC=CC=C5)=O)[C@@]6(N[C@H](C(S6)(C)C)C(O)=O)[H])=O)C
Compound: (-)-GR24
SMILES: O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O
Compound: (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
SMILES: O1C(/C(/C2C1C3=C(C2)C=CC=C3)=C/OC4OC(C(=C4)C)=O)=O
Compound: 2-phenylpropanal
SMILES: C=1C(=CC=CC1)C(C=O)C
Compound: bixlozone
SMILES: C=1C(=CC=C(C1Cl)CN2C(C(CO2)(C)C)=O)Cl
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O)O)O)O)NC(C)=O
Compound: (8S)-8-amino-7-oxononanoic acid zwitterion
SMILES: C(CCCCCC([C@H](C)[NH3+])=O)(=O)[O-]
Compound: (7R,8S)-7,8-diammoniononanoate
SMILES: C(CCCCC[C@H]([C@H](C)[NH3+])[NH3+])(=O)[O-]
Compound: (7R,8S)-8-ammonio-7-(carboxylatoamino)nonanoate
SMILES: C(CCCCC[C@H]([C@H](C)[NH3+])NC(=O)[O-])(=O)[O-]
Compound: pethidine(1+)
SMILES: C1(C(=O)OCC)(CC[NH+](CC1)C)C2=CC=CC=C2
Compound: (4R,5S)-dethiobiotin(1-)
SMILES: [C@@H]1([C@H](NC(=O)N1)CCCCCC(=O)[O-])C
Compound: 3,4-di-O-acetyl-6-deoxy-L-glucal
SMILES: O1[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)C=C1)C
Compound: N,O-didesmethylvenlafaxine-glucuronide
SMILES: OC1(C(CNC)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O
Compound: 1-feruloyl-sn-glycerol
SMILES: O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1
Compound: 2-(3-benzoylphenyl)-3,5,7-trihydroxychromen-4-one
SMILES: O1C(C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)=C(O)C(=O)C=4C1=CC(O)=CC4O
Compound: Coenzyme Q4
SMILES: O(C=1C(=O)C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)=C(C(=O)C1OC)C)C
Compound: SN-38 carboxylic acid
SMILES: C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)O)(O)CC)CO)=O
Compound: SN-38 O-beta-D-glucuronoside(1-)
SMILES: O([C@@H]1O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)C2=CC3=C(C=4CN5C(C4N=C3C=C2)=CC=6[C@](C(=O)OCC6C5=O)(CC)O)CC
Compound: alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O
Compound: chloroquine(2+)
SMILES: [NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C
Compound: mycophenolate 7-O-beta-D-glucuronide(2-)
SMILES: C12=C(C(C)=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C/C=C(/CCC(=O)[O-])\C)OC)COC2=O
Compound: neurotensin (1-7)
SMILES: [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(O)=O
Compound: 5,5-dimethyl-1-pyrroline N-oxide
SMILES: C1([N+](=CCC1)[O-])(C)C
Compound: 5,5-dimethyl-1-pyrroline
SMILES: C1(N=CCC1)(C)C
Compound: neurotensin (1-8)
SMILES: [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(O)=O)CCCNC(N)=N)=O
Compound: neurotensin (1-12)
SMILES: [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C(O)=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O
Compound: kinetensin (1-8)
SMILES: C([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)O
Compound: losartan(1-)
SMILES: C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4
Compound: losartan-1-N-beta-D-glucuronide(1-)
SMILES: C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4N(N=NN4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O
Compound: losartan-2-N-beta-D-glucuronide(1-)
SMILES: C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C4=NN(N=N4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O
Compound: candesartan(2-)
SMILES: C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5
Compound: PFI-3
SMILES: C=1(C=CC=CC1O)C(\C=C\N2C[C@@H]3N(C=4C=CC=CN4)C[C@H]2C3)=O
Compound: NOC-5
SMILES: C(CN(C(C)C)N(N=O)O)CN
Compound: candesartan O-beta-D-glucuronoside(2-)
SMILES: C1(=CC=C(C=C1)CN2C3=C(C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)C=CC=C3N=C2OCC)C=5C=CC=CC5C6=NN=N[N-]6
Compound: candesartan-2-N-beta-D-glucuronide(2-)
SMILES: C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C=5N=NN(N5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C([O-])=O)O)O)O
Compound: zolasartan(2-)
SMILES: C=1(C2=CC=CC=C2C3=NN=N[N-]3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C([O-])=O)Cl)CCCC
Compound: yersiniabactin(1-)
SMILES: C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C([O-])=O)C)(C)C)O)[H])[H])O
Compound: zolarsartan O-beta-D-glucuronoside(2-)
SMILES: C=1(C2=CC=CC=C2C3=NN=N[N-]3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C([O-])=O)O)O)O)Cl)CCCC
Compound: zolarsartan-1-N-beta-D-glucuronide(2-)
SMILES: C=1(C2=CC=CC=C2C3=NN=NN3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC
Compound: zolarsartan-2-N-beta-D-glucuronide(2-)
SMILES: C=1(C2=CC=CC=C2C=3N=NN(N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC
Compound: D-lyxofuranose
SMILES: O1[C@@H]([C@H](O)[C@H](O)C1O)CO
Compound: kermesate
SMILES: C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1O)=O)=O)O
Compound: carminate(2-)
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
Compound: laccaic acid D(1-)
SMILES: C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1O)=O)=O)O
Compound: flavokermesate 7-C-beta-D-glucoside(2-)
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
Compound: L-mannofuranose
SMILES: O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO
Compound: L-talofuranose
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO
Compound: 5-deoxy-D-ribofuranose
SMILES: O1[C@@H]([C@H]([C@H](C1O)O)O)C
Compound: D-fucofuranose
SMILES: O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)C
Compound: D-talofuranose
SMILES: O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO
Compound: D-altropyranose
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO
Compound: (2E,4E)-deca-2,4-dienal
SMILES: C(/C=C/C=C/CCCCC)=O
Compound: emetine(2+)
SMILES: C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC
Compound: GDP-beta-L-gulose(2-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)C3O[C@H](COP(OP(O[C@H]4O[C@H]([C@@H](O)[C@@H]([C@@H]4O)O)CO)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: emetine dihydrochloride
SMILES: C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.Cl.Cl
Compound: MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])O
Compound: PE(P-18:0/15:0)
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(P-18:1(9Z)/15:0)
SMILES: [C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: hydroxychloroquine(2+)
SMILES: C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl
Compound: xylazine(1+)
SMILES: C=1(C=CC=C(C1NC2=[NH+]CCCS2)C)C
Compound: xylazine hydrochloride
SMILES: C=1(C=CC=C(C1NC2=NCCCS2)C)C.Cl
Compound: PS(18:0/20:0)
SMILES: C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
Compound: crambescidin 401
SMILES: C1[C@@]2(O[C@@H](CC1)C)C(=C3CC[C@]4(C[C@]5(N=C(N2)N43)CCC=C[C@@H](O5)CC)[H])C(=O)O
Compound: PE 15:0/20:2(11Z,14Z)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE 20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)
SMILES: [C@](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE 20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: 3-hydroxynonyl acetate
SMILES: CC(OCCC(O)CCCCCC)=O
Compound: 5b-Cholestane-3a,7a,12a,23-tetrol
SMILES: C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O
Compound: 41-O-demethylrapamycin
SMILES: O[C@H]1C[C@@H](C[C@H]([C@]2(OC(=O)[C@]3(N(CCCC3)C(=O)C(=O)C4(O[C@@](CC[C@H]4C)(C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C(=O)[C@@H](OC)[C@H](O)C(=C[C@@H](C(=O)C2)C)C)C)C)[H])O)[H])[H])C)CC[C@@H]1O
Compound: MEDICA 16
SMILES: C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O
Compound: hawkinsin
SMILES: S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O
Compound: ligstroside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=CC3)O)=C/C
Compound: N-citryl-spermidine zwitterion
SMILES: C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O
Compound: 2-chloro-3-oxoadipate
SMILES: [O-]C(=O)CCC(=O)C(C([O-])=O)Cl
Compound: catechin 5-glucuronide
SMILES: O1[C@@H](OC=2C=3C[C@@H](O)[C@@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 4'-methylcatechin 3-sulfate
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)OC
Compound: catechin 3-sulfate
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)O
Compound: N(8),N'(8)-citryl-bis(spermidine) (+3)
SMILES: C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)NCCCC[NH2+]CCC[NH3+])O
Compound: N(1)-(3,4-dihydroxybenzoyl)-N(8)-citryl-spermidine (1-)
SMILES: C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)[O-])O
Compound: N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine) (2+)
SMILES: C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCCC[NH2+]CCC[NH3+])O
Compound: 5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide
SMILES: C=1(C=C(C=C(C1)O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O
Compound: vanillylamine(1+)
SMILES: C(C1=CC(=C(C=C1)O)OC)[NH3+]
Compound: (6E)-8-methylnon-6-enoyl-CoA(4-)
SMILES: C(CCC/C=C/C(C)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O
Compound: epicatechin-3'-glucuronide
SMILES: O1[C@@H](OC=2C=C([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 3'-methylepicatechin-7-sulfate
SMILES: S(OC=1C=C2O[C@@H]([C@H](O)CC2=C(O)C1)C3=CC(OC)=C(O)C=C3)(O)(=O)=O
Compound: bempedoic acid
SMILES: C(C(CCCCCC(CCCCCC(C(O)=O)(C)C)O)(C)C)(O)=O
Compound: 3-(2-O-beta-D-glucosylphenyl)propanoic acid
SMILES: C(CCC1=CC=CC=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)(=O)O
Compound: 3-hydroxyhippuric acid sulfate
SMILES: S(OC(=O)CN(O)C(=O)C1=CC=CC=C1)(O)(=O)=O
Compound: 5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate
SMILES: C=1C=C(C=CC1OS(=O)(=O)O)CCCCC(O)=O
Compound: 5-(4'-hydroxyphenyl)-valeric acid-O-glucuronide
SMILES: C=1C=C(C=CC1O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O
Compound: 4-hydroxyphenylacetic acid sulfate
SMILES: S(OC(=O)CC1=CC=C(O)C=C1)(O)(=O)=O
Compound: hydroxyphenylacetylglutamine
SMILES: ON([C@@H](CCC(=O)N)C(=O)O)C(=O)CC1=CC=CC=C1
Compound: 3-[4-(sulfooxy)phenyl]propanoic acid
SMILES: OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1
Compound: (+)-catechin-3'-methyl ether
SMILES: C1([C@H]2OC3=C(C[C@@H]2O)C(=CC(=C3)O)O)=CC=C(C(=C1)OC)O
Compound: (2R)-2-hydroperoxydodecanoate
SMILES: C(CCCCCCCC)C[C@H](C([O-])=O)OO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O
Compound: (2R)-2-hydroperoxyhexadecanoate
SMILES: C(CCCCCCCCC[C@@H](OO)C([O-])=O)CCCC
Compound: (2R)-2-hydroperoxytetradecanoate
SMILES: C(CCCCCCCCCC)C[C@H](C([O-])=O)OO
Compound: (2R,9Z,12Z)-2-hydroperoxyoctadecadienoate
SMILES: C(=C\C/C=C\CCCCC)\CCCCCC[C@H](C(=O)[O-])OO
Compound: isoaspulvinone E
SMILES: C1(C2=CC=C(O)C=C2)=C(/C(=C\C3=CC=C(C=C3)O)/OC1=O)O
Compound: isoaspulvinone E(1-)
SMILES: C1(C2=CC=C(O)C=C2)=C(/C(=C\C3=CC=C(C=C3)O)/OC1=O)[O-]
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-ArafOCH2CH2NH2
SMILES: [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)OCCN)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO
Compound: (2R)-2-hydroperoxyoctadecanoate
SMILES: C(CCCCCCCCCCCCCC)C[C@H](C([O-])=O)OO
Compound: (2R,9Z)-2-hydroperoxyoctadecenoate
SMILES: C(\CCCCCC[C@H](C(=O)[O-])OO)=C\CCCCCCCC
Compound: [2-(trimethylamino)ethyl]phosphonate zwitterion
SMILES: P(CC[N+](C)(C)C)(O)([O-])=O
Compound: [(1R)-1-hydroxy-2-(trimethylamino)ethyl]phosphonate zwitterion
SMILES: P([C@H](C[N+](C)(C)C)O)(O)([O-])=O
Compound: 3(1)-hydroxy-L-isoleucine zwitterion
SMILES: C([C@H]([C@H](CC)CO)[NH3+])(=O)[O-]
Compound: (4S)-3(1),4-dihydroxy-L-isoleucine zwitterion
SMILES: C([C@H]([C@H]([C@H](C)O)CO)[NH3+])(=O)[O-]
Compound: phenguignardate
SMILES: C/1(=C\C2=CC=CC=C2)\O[C@@](CC3=CC=CC=C3)(OC1=O)C(=O)[O-]
Compound: (2S)-2-(4-hydoxybenzyl)-3-(4-hydroxyphenyl)-2-furonol carboxylate
SMILES: C1(O)=C([C@@](C([O-])=O)(OC1=O)CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
Compound: N-hexanoyl-sphinga-4E,14Z-dienine
SMILES: C(\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(CCCCC)=O)O)=C\CCC
Compound: sphinga-4E,14Z-dienine-1-phosphate(1-)
SMILES: C(\CCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)[O-])[NH3+])O)=C\CCC
Compound: N-hexadecanoyl-sphinga-4E,14Z-dienine
SMILES: C(\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(CCCCCCCCCCCCCCC)=O)O)=C\CCC
Compound: dehydroemetine
SMILES: [C@H]1(C2=C(C=C(OC)C(=C2)OC)CCN1)CC=3C[C@]4(C=5C=C(OC)C(OC)=CC5CCN4CC3CC)[H]
Compound: beta-casomorphin-7 (human)
SMILES: C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O
Compound: cenicriviroc
SMILES: C1=C(CCCN(C2=C1C=C(C=C2)C=3C=CC(=CC3)OCCOCCCC)CC(C)C)C(=O)NC=4C=CC(=CC4)[S@](CC=5N(C=NC5)CCC)=O
Compound: 5-methoxy-L-tryptophan zwitterion
SMILES: O(C)C1=CC2=C(NC=C2C[C@H]([NH3+])C(=O)[O-])C=C1
Compound: 5-methoxy-D-tryptophan zwitterion
SMILES: O(C)C1=CC2=C(NC=C2C[C@@H]([NH3+])C(=O)[O-])C=C1
Compound: beta-casomorphin-6 (human)
SMILES: C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O
Compound: neocasomorphin
SMILES: N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O
Compound: atromentin(1-)
SMILES: C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)[O-])=O)C3=CC=C(C=C3)O)O)=O
Compound: N(4)-acetylcytidine 5'-monophosphate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)NC(C)=O
Compound: 4-thiouridine 5'-monophosphate(2-)
SMILES: C1=CC(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=S
Compound: 5-hydroxyuridine
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)O)=O)O[C@H](CO)[C@H]([C@H]1O)O
Compound: 5-hydroxyuridine 5'-monophosphate(2-)
SMILES: C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)O
Compound: 2-thiocytidine 5'-monophosphate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=S)N
Compound: 5-fluorocytidine 5'-monophosphate(2-)
SMILES: [C@@H]1(N2C(N=C(N)C(=C2)F)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O
Compound: fluorocyclopentenylcytosine 5'-monophosphate(2-)
SMILES: C1(=NC(N(C=C1)C2[C@@H]([C@@H](C(=C2F)COP([O-])([O-])=O)O)O)=O)N
Compound: L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS
SMILES: S(O)(N[C@@H]1[C@@H](O)[C@H](OC2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)CO)(=O)=O
Compound: 10,13-dimethyltetradecanoic acid
SMILES: C(O)(=O)CCCCCCCCC(CCC(C)C)C
Compound: 2-aminophenylacetic acid
SMILES: OC(=O)CC=1C(N)=CC=CC1
Compound: 2-hydroxyglutaramic acid
SMILES: OC(CCC(=O)N)C(O)=O
Compound: methyl 2-methyl-3-oxoserinate
SMILES: O(C(=O)C(C(O)=O)(C)N)C
Compound: N-(carboxymethyl)-L-alanine
SMILES: OC(=O)[C@@H](NCC(O)=O)C
Compound: (2E,12Z)-hexadecadienal
SMILES: C(=O)([H])/C=C/CCCCCCCC/C=C\CCC
Compound: beta-casochemotide-1
SMILES: N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O
Compound: [des-Phe(8), des-Arg(9)]-bradykinin
SMILES: C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)O)CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)N)N
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: atromentin
SMILES: C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)O)=O)C3=CC=C(C=C3)O)O)=O
Compound: N-(13Z-docosenoyl)-sphinganine
SMILES: OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O
Compound: N-(13Z-docosenoyl)-phytosphingosine
SMILES: C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)CO)O
Compound: (5S,9S,10S)-drim-7-en-11-yl diphosphate(3-)
SMILES: [C@H]1(COP(OP([O-])([O-])=O)([O-])=O)C(=CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C
Compound: (S,S)-drim-8-ene-11-phosphate(2-)
SMILES: C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C
Compound: 14-deacetyl astellolide A
SMILES: [C@@]12(C3=C(C[C@H]([C@]2([C@](CCC1)(CO)C)[H])OC(=O)C4=CC=CC=C4)C(OC3)=O)COC(=O)C
Compound: 14-deacetyl astellolide B
SMILES: [C@@]12(C3=C(C[C@H]([C@]2([C@](CCC1)(CO)C)[H])OC(=O)C4=CC=C(C=C4)O)C(OC3)=O)COC(=O)C
Compound: apelin-12
SMILES: OC(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O
Compound: (S)-phenylacetylcarbinol
SMILES: C=1C=CC=CC1[C@@H](C(C)=O)O
Compound: (R)-phenylacetylcarbinol
SMILES: C=1C=CC=CC1[C@H](C(C)=O)O
Compound: L-arabinuronate
SMILES: C([H])(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O
Compound: (1S,2R)-ephedrine(1+)
SMILES: [C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1
Compound: (1R,2R)-pseudoephedrine(1+)
SMILES: [C@@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1
Compound: (R)-methcathinone(1+)
SMILES: C=1C=C(C=CC1)C([C@H]([NH2+]C)C)=O
Compound: 2-methylamino-1-phenylpropan-1-one
SMILES: C=1C=C(C=CC1)C(C(NC)C)=O
Compound: (R)-methcathinone
SMILES: C=1C=C(C=CC1)C([C@H](NC)C)=O
Compound: N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide
SMILES: O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C
Compound: N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide
SMILES: C=1C=C(C=CC1NC(=O)CC)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O
Compound: 2,3,6,8,9-pentahydroxy-1-oxo-3-(2-oxopropyl)-1,2,3,4-tetrahydroanthracene-2-carboxylate
SMILES: C1(=CC(=CC2=C1C(=C3C(C(C(CC3=C2)(CC(C)=O)O)(C([O-])=O)O)=O)O)O)O
Compound: D-dopa zwitterion
SMILES: C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)O
Compound: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide
SMILES: C=1C=C(C=CC1NC(=O)C(C)C)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O
Compound: 10058-F4
SMILES: C=1C=C(C=CC1C(=C2SC(NC2=O)=S)[H])CC
Compound: N-arachidonoyl-L-serine(1-)
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-palmitoyl-L-phenylalanine(1-)
SMILES: N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCC)=O
Compound: N-stearoyl-L-phenylalanine(1-)
SMILES: N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCCCC)=O
Compound: N-DHA-L-phenylalanine(1-)
SMILES: C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1
Compound: 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]uracil
SMILES: CC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C
Compound: nicotinyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CN=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: nicotinyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CN=C4)=O)[O-])[C@@H](O)[C@H]3O
Compound: benzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one
SMILES: O1C(C=C(C=C1C2=CC=CN=C2)O)=O
Compound: 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate
SMILES: O1C(C=C(C=C1C2=CC=CN=C2)[O-])=O
Compound: 2-oxo-3-[(2E,6E)-farnesyl]-6-(pyridin-3-yl)-2H-pyran-4-olate
SMILES: O1C(C(=C(C=C1C2=CC=CN=C2)[O-])C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)=O
Compound: 2-oxo-3-[(8S)-epoxy-(2E,6E)-farnesyl]-6-(pyridin-3-yl)-2H-pyran-4-olate
SMILES: O1C(C(=C(C=C1C2=CC=CN=C2)[O-])C/C=C(/CC/C=C(/CC[C@H]3C(C)(C)O3)\C)\C)=O
Compound: deacetylpyripyropene E
SMILES: [H][C@@]12CC[C@@]3(C)OC4=C(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(=O)OC(=C4)C1=CC=CN=C1
Compound: atrochrysone carboxylate
SMILES: C1(C(C=2C(=C3C(=CC2CC1(O)C)C=C(C=C3O)O)O)=O)C(=O)[O-]
Compound: 6-[(1-deoxy-D-ribityl)methyl]-5-[(1E)-3-oxobut-1-en-1-yl]uracil
SMILES: [C@H](O)(CCC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C)[C@@H]([C@@H](CO)O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)NC(=O)C)[C@@H]5[C@@H](O)[C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@H](O)[C@@H](O)C(O[C@@H]6CO)O
Compound: 6-[(1,5-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: [C@H](O)(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](C)O)O
Compound: 8-(1,5-dideoxy-1-D-ribityl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H]([C@@H](C)O)O)O)C)=O
Compound: 6-[(5-hydroxypentyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCCO
Compound: 8-(5-hydroxypentyl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2CCCCCO)C)=O
Compound: N-oleoyl-L-asparagine(1-)
SMILES: C(=O)(N)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
Compound: N-oleoyl-L-lysine zwitterion
SMILES: [NH3+]CCCC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[O-]
Compound: N-oleoyl-L-methionine(1-)
SMILES: C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
Compound: N-oleoyl-L-tryptophan(1-)
SMILES: C=1NC=2C=CC=CC2C1C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
Compound: N-oleoyl-L-tyrosine(1-)
SMILES: C=1(C=CC(O)=CC1)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
Compound: 6-[(1,4-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: [C@H](CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)([C@@H](CCO)O)O
Compound: 8-(1,4-dideoxy-1-D-ribityl)-6-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC(=CN2C[C@@H]([C@@H](CCO)O)O)C)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)NC(=O)C)[C@@H]4[C@@H](O)[C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O
Compound: 8-(1,4-dideoxy-1-D-ribityl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H](CCC)O)O)C)=O
Compound: 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCO
Compound: 8-(4-hydroxybutyl)-6-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O
Compound: 8-(4-hydroxybutyl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O
Compound: 6-[(1,2-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](CO)O)O
Compound: 8-(1,2-dideoxy-1-D-ribityl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2CC[C@@H]([C@@H](CC)O)O)C)=O
Compound: 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)O
Compound: 8-(2-hydroxyethyl)-6-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC(=CN2CCO)C)=O
Compound: 7-(2-hydroxyethyl)-6-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O
Compound: 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil
SMILES: C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CO
Compound: 8-(3-hydroxypropyl)-7-methyllumazine
SMILES: N1C(N=C2C(C1=O)=NC=C(N2CCCO)C)=O
Compound: 2-methyl-L-serine zwitterion
SMILES: C([C@]([NH3+])(C)CO)([O-])=O
Compound: 2-ethyl-L-serine zwitterion
SMILES: C([C@]([NH3+])(CC)CO)([O-])=O
Compound: zolasartan
SMILES: C=1(C2=CC=CC=C2C3=NN=NN3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C(O)=O)Cl)CCCC
Compound: (R)-flufenprox
SMILES: ClC1=CC=C(OC=2C=C(COC[C@@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1
Compound: (S)-flufenprox
SMILES: ClC1=CC=C(OC=2C=C(COC[C@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1
Compound: 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene
SMILES: ClC1=CC=C(OC=2C=C(COCC(C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1
Compound: 2-carboxy-L-lyxonate
SMILES: OC[C@@H]([C@H](C(C([O-])=O)(O)C(=O)[O-])O)O
Compound: 1-hydroxy-1-phenylpropan-2-one
SMILES: C=1C=CC=CC1C(C(C)=O)O
Compound: 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(CCCCCCCC/C=C\CCCCCC)=O
Compound: 1-(10Z-heptadecenoyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCC/C=C\CCCCCC)=O
Compound: 1-(10Z-heptadecenoyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCC/C=C\CCCCCC)=O
Compound: 4-aminopyridine-3-methanol
SMILES: C=1C=NC=C(C1N)CO
Compound: 2-dodecylbenzenesulfonic acid
SMILES: C(CCCCCCC)CCCCC=1C(=CC=CC1)S(O)(=O)=O
Compound: 3-dodecylbenzenesulfonic acid
SMILES: S(C=1C=C(CCCCCCCCCCCC)C=CC1)(O)(=O)=O
Compound: 4-dodecylbenzenesulfonic acid
SMILES: S(C1=CC=C(CCCCCCCCCCCC)C=C1)(O)(=O)=O
Compound: 2-acetyloxy-4-pentadecylbenzoic acid
SMILES: O(C=1C=C(CCCCCCCCCCCCCCC)C=CC1C(O)=O)C(=O)C
Compound: 3-acetylazepan-2-one
SMILES: O=C1NCCCCC1C(=O)C
Compound: 3-O-caffeoyl-4-O-methylquinic acid
SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C\C2=CC(OC)=C(O)C=C2
Compound: 2-chloro-6-hydroxy-1,4-benzoquinone
SMILES: C1(C=C(C(C(=C1)Cl)=O)O)=O
Compound: 3-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl]-1,2-dimyristoyl-sn-glycerol
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O
Compound: nelociguat
SMILES: N1=CC=CC=2C(=NN(C12)CC3=C(C=CC=C3)F)C4=NC(=C(C(=N4)N)NC(OC)=O)N
Compound: 5-Bromoisatin
SMILES: C1(=CC=C2NC(C(C2=C1)=O)=O)Br
Compound: 5-Fluoroisatin
SMILES: C1(=CC=C2NC(C(C2=C1)=O)=O)F
Compound: N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
SMILES: [C@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
Compound: N-[(3-Methoxyphenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
SMILES: C1=CC=2C(=C(C=CC2)[C@H](N3CCC(CC3)C(=O)NCC4=CC(=CC=C4)OC)C)C=C1
Compound: N-(1,3-Benzodioxol-5-Ylmethyl)-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
SMILES: [C@@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
Compound: 5-Nitroisatin
SMILES: C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-]
Compound: 4-[(Z)-[1-(4-Cyanophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
SMILES: N1(C=2C=CC(=CC2)C#N)N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4
Compound: 4-[(Z)-[1-(4-Fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
SMILES: N1(C=2C=CC(=CC2)F)N=C(C=3C=CC=CC3)/C(=C/C4=CC=C(C=C4)C(=O)O)/C1=O
Compound: 4-[(Z)-[1-(3-Nitrophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
SMILES: N1(C2=CC(=CC=C2)[N+](=O)[O-])N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4
Compound: 1-(Chloroacetyl)-5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-thien-2-yl-4,5-dihydro-1H-pyrazole
SMILES: ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC(F)F)=CC2)C=3SC=CC3
Compound: N-[5-Fluoro-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride
SMILES: FC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1.Cl
Compound: 4-Bromo-2-[3-(2-fluorophenyl)acryloyl]phenyl 2-furoate
SMILES: BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(F)=CC=CC3
Compound: CID 3206295
SMILES: O=C(N(C(C1=CC(OC)=CC=C1)C(=O)NCC=2OC=CC2)CC=3OC=CC3)CN4N=NC=5C4=CC=CC5
Compound: (4-Methyl-2-oxochromen-7-yl) furan-2-carboxylate
SMILES: O1C=2C(C(=CC1=O)C)=CC=C(OC(=O)C=3OC=CC3)C2
Compound: 2-Chloro-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILES: ClCC(=O)N1N=C(CC1C2=CC=C(C=C2)C)C=3SC=CC3
Compound: N-[5-Bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride
SMILES: Cl.BrC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1
Compound: 4-[4-(2,3,5,6-Tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
SMILES: S(=O)(=O)(N1CCN(C(=O)C=2C=3C(N=C(O)C2)=CC=CC3)CC1)C=4C(=C(C=C(C4C)C)C)C
Compound: 4-Chloro-2-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-furoate
SMILES: ClC=1C=C(N2C(=O)C3C(C2=O)CCC(C3)C)C(OC(=O)C=4OC=CC4)=CC1
Compound: CID 2131972
SMILES: O1C(C=2C=C([N+]([O-])=O)C=CC2)=CC=C1/C=C(\NC(=O)C3=CC=C(C=C3)C)/C(=O)NCCCN(C)C
Compound: 3-(4-Amino-3,5-dichlorobenzoyl)-2-(3-amino-3-oxopropyl)-2H-indazole 1-oxide
SMILES: ClC=1C=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C(Cl)C1N
Compound: 1-(Chloroacetyl)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
SMILES: ClCC(=O)N1N=C(C(O)C1C2=CC=C(OC)C=C2)C=3C=4C(NC3)=CC=CC4
Compound: 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethoxy-isatin
SMILES: O1C(CN2C=3C(C(=O)C2=O)=CC(OCC)=CC3)COC=4C1=CC=CC4
Compound: 2-Chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
SMILES: ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC)=CC2)C=3SC=CC3
Compound: 1-(5-Phenyl-2-pyrrolidin-1-yl-1H-pyrrol-3-yl)ethanone
SMILES: O=C(C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3)C
Compound: N-(4-Butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILES: O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(CC)C)=CC=C1
Compound: N-[2-(2-Methoxyphenoxy)ethyl]-2-oxo-1H-quinoline-4-carboxamide
SMILES: O=C(NCCOC=1C(OC)=CC=CC1)C=2C=3C(N=C(O)C2)=CC=CC3
Compound: 4-[4-(2,3-Dimethylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILES: O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)C=3C=4C(N=C(O)C3)=CC=CC4
Compound: 4-Bromo-2-[3-(2-methoxyphenyl)acryloyl]phenyl 2-furoate
SMILES: BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(OC)=CC=CC3
Compound: N-(4-Nitro-1,2,5-oxadiazol-3-yl)-2-pyridin-2-ylsulfanylacetamide
SMILES: S(CC(=O)NC1=NON=C1[N+]([O-])=O)C=2N=CC=CC2
Compound: 2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
SMILES: BrC1=CC=C(C(=O)CN2N=NC=3C2=CC=CC3)C=C1
Compound: CHEMBL1465537
SMILES: FC=1C(N2C(=O)/C(/C(=O)NC2=O)=C/C=3C=4C(NC3)=CC=CC4)=CC=CC1
Compound: 1-(N-[2-(Benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
SMILES: O=C(NC1CCCC1)C2(N(C(=O)CN3N=NC=4C3=CC=CC4)C5=CC=C(OC)C=C5)CCCCC2
Compound: 2-(Chloroacetyl)-N,2-diphenylhydrazinecarboxamide
SMILES: ClCC(=O)N(NC(=O)NC1=CC=CC=C1)C2=CC=CC=C2
Compound: 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxy-isatin
SMILES: O1C(CN2C=3C(C(=O)C2=O)=CC(OC)=CC3)COC=4C1=CC=CC4
Compound: (4-Ethyl-2-oxochromen-7-yl) furan-2-carboxylate
SMILES: O1C=2C(C(=CC1=O)CC)=CC=C(OC(=O)C=3OC=CC3)C2
Compound: 4-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one
SMILES: FC(F)(F)C1=CC(N2CCN(C(=O)C3=C4C(=NC(O)=C3)C=CC=C4)CC2)=CC=C1
Compound: 2-(3-Amino-3-oxopropyl)-3-(4-chlorobenzoyl)-2H-indazole 1-oxide
SMILES: ClC1=CC=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C1
Compound: CID 3192987
SMILES: ClCC(=O)N1CCN(C=2N=C(N=C3SC4=C(C32)CCC(C4)C)CC)CC1
Compound: 2-(N-[2-(Benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILES: S1C=C(C(N(C2=C(C=C(C=C2C)C)C)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NC(C)(C)C)C=C1
Compound: N-[5-Ethyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride
SMILES: O=C1N(C=2C(C1NC(=O)C)=CC(=CC2)CC)CCN3CCOCC3.Cl
Compound: 1-Benzyl-3-pyridin-3-yl-1H-pyrazole-4-carbaldehyde
SMILES: O=CC=1C(=NN(C1)CC2=CC=CC=C2)C=3C=NC=CC3
Compound: CID 3191469
SMILES: O=C(N(C(C1=CC=C(OC)C=C1)C(=O)NCC2OCCC2)C3=CC=C(NC(=O)C)C=C3)CN4N=NC=5C4=CC=CC5
Compound: Hydron;pyridin-3-yl 4-chlorobenzoate;chloride
SMILES: Cl.ClC1=CC=C(C(OC=2C=NC=CC2)=O)C=C1
Compound: (E)-4-Phenyl-2-(3-(thiophen-2-yl)acrylamido)thiophene-3-carboxylic acid
SMILES: S1C(NC(=O)/C=C/C=2SC=CC2)=C(C(C3=CC=CC=C3)=C1)C(=O)O
Compound: 2-Chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one
SMILES: ClCC(=O)C1=C(N(C=2C=C([N+]([O-])=O)C=CC2)C(=C1)C)C
Compound: N-[2-(Cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-ylphenyl)furan-2-carboxamide
SMILES: O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1
Compound: (4-Methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
SMILES: S(C=1N(C=2C(N1)=CC=3OCCOC3C2)C(=O)C4=CC=C(OC)C=C4)C
Compound: 2-(3-Amino-3-oxopropyl)-3-(4-methylbenzoyl)-2H-indazole 1-oxide
SMILES: [O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N
Compound: CID 3198732
SMILES: O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4
Compound: 2-Chloro-1-[5-(furan-2-yl)-3-(5-methylfuran-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
SMILES: ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C
Compound: tigecycline
SMILES: [H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C
Compound: Alisporivir
SMILES: [C@H]1(C(=O)N([C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(N[C@H](C(N[C@@H](C(N(C)[C@H](C(=O)N([C@H](C(N([C@@H](C(C)C)C(N(C)[C@](C(N[C@H](C(N1C)=O)CC)=O)([C@@H]([C@H](C)C/C=C/C)O)[H])=O)C)=O)CC(C)C)C)CC(C)C)=O)C)=O)C)=O)CC(C)C)C)C(C)C)CC)C
Compound: Cryptotanshinone
SMILES: C=1C=C2C(CCCC2(C)C)=C3C1C4=C(C(C3=O)=O)[C@H](CO4)C
Compound: 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dioxoindole-5-carbonitrile
SMILES: N1(C(C(=O)C=2C1=CC=C(C#N)C2)=O)CC3=C(ON=C3C)C
Compound: 1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2,3-dione
SMILES: N1(C(C(=O)C=2C1=CC=C(F)C2)=O)CC=3SC=4C=CC=CC4C3
Compound: N-Cyclopentyl-2-(N-methyl3-chlorobenzenesulfonamido)acetamide
SMILES: ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1
Compound: 1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,3-dione
SMILES: N1(C=2C(=CC=CC2[N+]([O-])=O)C(C1=O)=O)CC=3SC=4C=CC=CC4C3
Compound: 1-(1-Benzofuran-2-ylmethyl)-5-iodoindole-2,3-dione
SMILES: N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3
Compound: 1-(2-Chloro-4-fluoro-benzyl)-5-iodo-1H-indole-2,3-dione
SMILES: N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3C(=CC(=CC3)F)Cl
Compound: 1-(Benzothiophen-2-ylmethyl)-5-iodo-indoline-2,3-dione
SMILES: N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3
Compound: Ethyl (2S,3S)-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]aziridine-2-carboxylate
SMILES: N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O
Compound: Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILES: C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)CC(C)C)=O)=CC1
Compound: Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES: C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC
Compound: 2,3-Dioxoindoline-5-carboxylic acid
SMILES: C1(=CC=C2NC(C(C2=C1)=O)=O)C(=O)O
Compound: N-(3,5-Dichlorophenyl)-2-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]sulfanylacetamide
SMILES: C1=C(C=C(C=C1Cl)NC(CSC=2N=C(C=CN2)C=3N=C(SC3)C4=CC=CC=C4)=O)Cl
Compound: 3-(4-Chlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILES: C1CNC(SCC2=NC(=NO2)C3=CC=C(C=C3)Cl)=N1
Compound: Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES: C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O
Compound: 4-({4-[(2,3,3-Trichloroacryloyl)oxy]phenyl}sulfonyl)phenyl 2,3,3-trichloroacrylate
SMILES: C=1C=C(C=CC1OC(C(=C(Cl)Cl)Cl)=O)S(C=2C=CC(OC(C(=C(Cl)Cl)Cl)=O)=CC2)(=O)=O
Compound: Benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILES: C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1
Compound: Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES: C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O
Compound: 2-(Benzenesulfonyl)-6-methoxy-3-nitropyridine
SMILES: C=1C=C(S(=O)(C2=NC(=CC=C2[N+](=O)[O-])OC)=O)C=CC1
Compound: 5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine
SMILES: C=1C=C(C=CC1Cl)S(=O)(=O)C=2C(=NC(=NC2)N)N
Compound: Methyl tanshinonate
SMILES: C[C@@]1(CCCC2=C1C=CC=3C4=C(C(C(C23)=O)=O)C(=CO4)C)C(OC)=O