MonarchInit/C3PO huggingface dataset:
Compound: Nonanolactone
SMILES: O1CCCCCCCCC1=O
Compound: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one
SMILES: O=C(C(C1=CC(OC)=CC(OC)=C1)C)C2=C(O)C=C(O)C=C2
Compound: Flunitrazepam-d3
SMILES: FC=1C(C2=NCC(=O)N(C3=C2C=C([N+]([O-])=O)C=C3)C([2H])([2H])[2H])=CC=CC1
Compound: 2-(acetylamino)-3-[4-(acetylamino)phenyl]acrylic acid
SMILES: OC(=O)C(NC(=O)C)=CC1=CC=C(NC(=O)C)C=C1
Compound: N1-[4-(aminosulfonyl)phenyl]-2,2-dimethylpropanamide
SMILES: S(=O)(=O)(N)C1=CC=C(NC(=O)C(C)(C)C)C=C1
Compound: 3-(2-naphthyl)-5-(trifluoromethyl)-1H-pyrazole
SMILES: FC(F)(F)C=1NN=C(C2=CC=3C(C=C2)=CC=CC3)C1
Compound: 1-(4-bromophenyl)-2-phenylethan-1-one
SMILES: BrC1=CC=C(C(=O)CC2=CC=CC=C2)C=C1
Compound: 5-[5-(3-methoxybenzyl)-1,3,4-oxadiazol-2-yl]-2,1,3-benzothiadiazole
SMILES: S1N=C2C=C(C=3OC(=NN3)CC4=CC(OC)=CC=C4)C=CC2=N1
Compound: LPG 20:5
SMILES: P(OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCC(O)CO)(O)=O
Compound: D-Fructose 6-Phosphate-Disodium Salt
SMILES: P(OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)([O-])([O-])=O.[Na+].[Na+]
Compound: ACar 18:4
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC
Compound: N1-(3-amino-4-chlorophenyl)-2-[2,4-di(tert-pentyl)phenoxy]acetamide
SMILES: ClC1=C(N)C=C(NC(=O)COC2=C(C(CC)(C)C)C=C(C(CC)(C)C)C=C2)C=C1
Compound: 1-methyl-N-(4-piperidinophenyl)-1H-imidazole-4-sulfonamide
SMILES: S(=O)(=O)(NC1=CC=C(N2CCCCC2)C=C1)C=3N=CN(C3)C
Compound: 1H-indol-3-yl(pyridin-2-yl)methanol
SMILES: OC(C=1C=2C(NC1)=CC=CC2)C=3N=CC=CC3
Compound: ACar 15:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCC
Compound: LPA 6:0
SMILES: P(OCC(O)COC(=O)CCCCC)(O)(O)=O
Compound: ADBICA N-pentanoic acid metabolite
SMILES: O=C(N)C(NC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)C(C)(C)C
Compound: N'2-(2-furylcarbonyl)-3-chloro-4-methylthiophene-2-carbohydrazide
SMILES: ClC=1C(=CSC1C(=O)NNC(=O)C=2OC=CC2)C
Compound: ACar 20:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: 3-(1-cyano-1,2-dihydroisoquinolin-2-yl)-3-oxopropyl propionate
SMILES: O(CCC(=O)N1C(C=2C(C=C1)=CC=CC2)C#N)C(=O)CC
Compound: 2-(1H-1,2,3-benzotriazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILES: O=C(NC1CC=2C(C1)=CC=CC2)CN3N=NC=4C3=CC=CC4
Compound: N-{2-[(4-amino-5-cyano-2-pyrimidinyl)sulfanyl]acetyl}-N'-phenylurea
SMILES: S(CC(=O)NC(=O)NC1=CC=CC=C1)C=2N=C(N)C(=CN2)C#N
Compound: (5-methyl-3-isoxazolyl)[4-(5-propyl-2-pyrimidinyl)piperazino]methanone
SMILES: O=C(N1CCN(CC1)C=2N=CC(CCC)=CN2)C3=NOC(=C3)C
Compound: 2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid
SMILES: O=C1NCCCCC1NC(=O)COCC(O)=O
Compound: 4-(9H-fluoren-9-yl)pyridine
SMILES: N1=CC=C(C2C=3C(C=4C2=CC=CC4)=CC=CC3)C=C1
Compound: ACar 22:4
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC
Compound: Phenobarbital-d5
SMILES: O=C1NC(=O)NC(=O)C1(C(C([2H])([2H])[2H])([2H])[2H])C2=CC=CC=C2
Compound: 3-(1-benzylpiperidin-4-yl)-3H-[1,2,3]triazolo[4,5-b]pyridine
SMILES: N1(CCC(N2N=NC3=C2N=CC=C3)CC1)CC4=CC=CC=C4
Compound: 2-methyl-6-{[(5-phenyl-2-thienyl)carbonyl]amino}benzoic acid
SMILES: S1C(C2=CC=CC=C2)=CC=C1C(=O)NC=3C(=C(C=CC3)C)C(O)=O
Compound: 1-[6-(benzyloxy)-3-(tert-butyl)-2-hydroxyphenyl]ethan-1-one
SMILES: O(C1=C(C(O)=C(C(C)(C)C)C=C1)C(=O)C)CC2=CC=CC=C2
Compound: LPG 17:1
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCC(O)CO)(O)=O
Compound: 7-(2-thienyl)[1,2,4]triazolo[4,3-a]pyrimidine
SMILES: S1C(C2=NC=3N(C=C2)C=NN3)=CC=C1
Compound: ACar 20:5
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: (2-anilino-4-methyl-1,3-thiazol-5-yl)(4-methoxyphenyl)methanone
SMILES: S1C(=C(N=C1NC2=CC=CC=C2)C)C(=O)C3=CC=C(OC)C=C3
Compound: 4-methyl-3-(methylthio)-5-undecyl-4H-1,2,4-triazole
SMILES: S(C=1N(C(=NN1)CCCCCCCCCCC)C)C
Compound: ACar 11:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC\C=C\CCCCCC
Compound: N1-isopropyl-2-(1H-2-pyrrolylcarbonyl)-1-hydrazinecarboxamide
SMILES: O=C(NC(C)C)NNC(=O)C=1NC=CC1
Compound: N-[1-methyl-1-(2-phenyldiaz-1-enyl)ethyl]-N'-phenylthiourea
SMILES: S=C(NC(/N=N/C1=CC=CC=C1)(C)C)NC2=CC=CC=C2
Compound: 6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one
SMILES: S1C(C(C)(C)C)=CC=2N=CNC(=O)C12
Compound: LPG 20:2
SMILES: P(OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OCC(O)CO)(O)=O
Compound: N-(4-methoxy-1-methyl-1H-indazol-3-yl)-2,5-dimethyl-3-furamide
SMILES: O1C(=C(C(=O)NC2=NN(C3=C2C(OC)=CC=C3)C)C=C1C)C
Compound: 6-methyl-4-(morpholinomethyl)-2H-chromen-2-one
SMILES: O1CCN(CC1)CC=2C3=C(OC(=O)C2)C=CC(=C3)C
Compound: ACar 7:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCC
Compound: N-benzyl-3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolecarboxamide
SMILES: ClC1=CC=C(C2=NOC(C2)C(=O)NCC3=CC=CC=C3)C=C1
Compound: 3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
SMILES: FC(F)(F)C1(O)NN=C(C1)C2=CC=CC=C2
Compound: XLR11 N-(2-fluoropentyl) isomer
SMILES: FC(CN1C=C(C(=O)C2C(C2(C)C)(C)C)C=3C1=CC=CC3)CCC
Compound: 17-Hydroxy-ent-kaur-15-en-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@](CC3)(C(=C4)CO)[H])[H])(CCC1)C)[H])C
Compound: 2-(1-benzyl-1H-imidazol-5-yl)phenol
SMILES: OC=1C(C=2N(CC3=CC=CC=C3)C=NC2)=CC=CC1
Compound: ACar 18:3
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C/C=C/C=C/CC
Compound: 4-hydroxy-5,8-dimethylquinoline-3-carboxylic acid
SMILES: O=C1C=2C(NC=C1C(O)=O)=C(C=CC2C)C
Compound: N'1-(3,4,5-trimethoxybenzylidene)-3-(4-hydroxyphenyl)propanohydrazide
SMILES: O(C1=C(OC)C=C(C=C1OC)C=NNC(=O)CCC2=CC=C(O)C=C2)C
Compound: Carbaprostacyclin
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C/CCCC(O)=O)[H])[H])/C=C/[C@@H](O)CCCCC
Compound: 5-(tert-butyl)-N-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILES: S1C(C(C)(C)C)=CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F
Compound: 2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl)phenol
SMILES: S1C2=C(N=C1C3=CC=C(/N=C/C=4C(O)=CC=CC4)C=C3)C=CC(=C2)C
Compound: LPG 22:4
SMILES: P(OCC(O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCC(O)CO)(O)=O
Compound: 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one
SMILES: O1[C@@H](C[C@H](O)C=C[C@@H](O)C=CC1=O)C
Compound: (5Z)-3-aminonon-5-enoic acid
SMILES: OC(=O)CC(N)C/C=C\CCC
Compound: 3-(4,5-diphenyl-1H-imidazol-2-yl)pyridine
SMILES: N1C(=C(N=C1C=2C=CC=NC2)C3=CC=CC=C3)C4=CC=CC=C4
Compound: N-Carbamyl-L-glutamicacid
SMILES: [O-][N+](=O)C1=CC=C(CC2=CC=CC=C2)C=C1
Compound: N1-[2-(4-chlorophenyl)-2-oxoethyl]-4-chlorobenzamide
SMILES: ClC1=CC=C(C(=O)CNC(=O)C2=CC=C(Cl)C=C2)C=C1
Compound: 2-(acetyloxy)-3-amino-1-[1,2-di(acetyloxy)ethyl]-3-oxopropyl acetate
SMILES: O(C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)N)C(=O)C
Compound: 3'-Dephosphocoenzyme A
SMILES: SCCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)([O-])=O)([O-])=O)(C)C.[Li+].[Li+]
Compound: 3,14-Dihydroxycarda-5,20(22)-dienolide
SMILES: O[C@@]12[C@@](C(CC1)C=3COC(=O)C3)(CCC4C2CC=C5[C@@]4(CC[C@H](O)C5)C)C
Compound: 5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol
SMILES: OC1=CC(CCCCCCCCC/C=C\CCCC2=CC(O)=CC(O)=C2)=CC(O)=C1
Compound: ACar 19:3
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC
Compound: N-[4-cyano-1-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexanecarboxamide
SMILES: FC1=CC=C(N2N=CC(=C2NC(=O)C3CCCCC3)C#N)C=C1
Compound: 7-(2-aminophenyl)heptanoic acid
SMILES: OC(=O)CCCCCCC=1C(N)=CC=CC1
Compound: ACar 17:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCC
Compound: Sorbitan monopalmitate
SMILES: O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCCCCCCCCCC)[H]
Compound: LPA 18:3
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: D-Fructose 1,6-bisphosphate trisodium salt
SMILES: P(OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O)(O)([O-])=O.[Na+].[Na+].[Na+]
Compound: 3-(1,3-benzoxazol-2-ylthio)-5,5-dimethylcyclohex-2-en-1-one
SMILES: S(C=1CC(CC(=O)C1)(C)C)C=2OC=3C(N2)=CC=CC3
Compound: 3-amino-2,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES: O=C1N=C(N=C2NN(C(N)=C21)C3=CC=CC=C3)C4=CC=CC=C4
Compound: 1-(2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)propan-1-one
SMILES: O=C(N1C(CC(=NC=2C1=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4)CC
Compound: ACar 24:6
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\C/C=C/CC
Compound: N-(cyclopropylmethyl)-N'-phenylurea
SMILES: O=C(NCC1CC1)NC2=CC=CC=C2
Compound: LPA 22:1
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: Noroxycodone-d3
SMILES: O1[C@@]2([C@]34[C@](O)([C@](NCC3)(CC5=C4C1=C(OC([2H])([2H])[2H])C=C5)[H])CCC2=O)[H]
Compound: 2-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-isoindole-1,3(2H)-dione
SMILES: O=C1N(C=2N(N=C(C2)C)C)C(=O)C=3C1=CC=CC3
Compound: N-Desmethylclobazam
SMILES: ClC1=CC=2N(C(=O)CC(=O)NC2C=C1)C3=CC=CC=C3
Compound: 4,5-diphenyl-2,3-dihydro-1H-pyrazolo[3,4-c]pyridazin-3-one
SMILES: O=C1NNC2=NN=C(C(=C21)C3=CC=CC=C3)C4=CC=CC=C4
Compound: ACar 18:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCCC
Compound: 3,4-dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol
SMILES: S1CC(O)CN2C=3C(N=C12)=CC=CC3
Compound: 1-methylguanosine
SMILES: Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: N1-(4-chlorophenyl)-3-(1H-pyrrol-1-ylmethyl)piperidine-1-carboxamide
SMILES: ClC1=CC=C(NC(=O)N2CC(CCC2)CN3C=CC=C3)C=C1
Compound: ACar 19:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC\C=C\C=C\CCCCCCCCC
Compound: ACar 14:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCC/C=C/CCCC
Compound: 1-hydroxy-5,5-dimethyl-2-phenyltetrahydro-4H-imidazole-4-thione
SMILES: S=C1NC(N(O)C1(C)C)C2=CC=CC=C2
Compound: N-{2-[(2-furylmethyl)thio]ethyl}-2-[(3-methoxyphenyl)thio]acetamide
SMILES: S(CCNC(=O)CSC=1C=C(OC)C=CC1)CC=2OC=CC2
Compound: N-(4-butyl-2-methylphenyl)-N'-[4-(4-methylpiperazino)phenyl]urea
SMILES: O=C(NC1=CC=C(N2CCN(CC2)C)C=C1)NC3=C(C=C(CCCC)C=C3)C
Compound: (2-amino-5-chlorophenyl)(phenyl)methanone oxime
SMILES: ClC1=CC(\C(=N\O)\C2=CC=CC=C2)=C(N)C=C1
Compound: ACar 17:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC/C=C\CCCCCCCCC
Compound: (+)-ar-Turmerone
SMILES: O=C(CC(C1=CC=C(C=C1)C)C)C=C(C)C
Compound: 1-(1-methyl-4-nitro-1H-imidazol-5-yl)-4-piperidinecarboxamide
SMILES: O=C(N)C1CCN(CC1)C=2N(C=NC2[N+]([O-])=O)C
Compound: ACar 10:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC/C=C/C/C=C/CC
Compound: 3-(tert-butyl)-1-methyl-N-(6-quinoxalinyl)-1H-pyrazole-5-carboxamide
SMILES: O=C(NC1=CC2=NC=CN=C2C=C1)C=3N(N=C(C(C)(C)C)C3)C
Compound: Ethyl N-(1,4-thiazinan-4-ylcarbothioyl)carbamate
SMILES: S1CCN(CC1)C(=S)NC(OCC)=O
Compound: Fluprostenol serinol amide
SMILES: FC(F)(F)C1=CC(OC[C@H](O)\C=C\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(=O)NC(CO)CO)=CC=C1
Compound: ACar 20:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: N-(1-Carboxymethyl)-L-lysine
SMILES: OC(=O)[C@@H](NCC(O)=O)CCCCN
Compound: 5-allyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
SMILES: O=C1NC(=C(C(=C1C#N)C)CC=C)C
Compound: 3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile
SMILES: S1C=C(C(=O)C(=CNC2=CC=C(C(C)(C)C)C=C2)C#N)C=C1
Compound: ACar 19:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCC/C=C/CCCCCCCCC
Compound: 4-(4-methylphenyl)-2-phenyl-1,3-thiazole
SMILES: S1C(=NC(C2=CC=C(C=C2)C)=C1)C3=CC=CC=C3
Compound: delta8-THC-d9
SMILES: O1C([C@]2([C@@](CC(=CC2)C)(C=3C1=CC(=CC3O)CC(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[H])[H])(C)C
Compound: ACar 15:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCC/C=C/CCCCC
Compound: ACar 22:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C/CCCCCCCCCC
Compound: ACar 13:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCC
Compound: ethyl 4-{[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino}benzoate
SMILES: FC1=C(OCC(=O)NC2=CC=C(C=C2)C(OCC)=O)C(F)=C(F)C(F)=C1F
Compound: ethyl 4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylate
SMILES: S1C(N2C=CC=C2)=NC(=C1C(OCC)=O)C
Compound: ACar 17:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C/C/C=C/CC
Compound: ACar 20:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C/CCCCCCCC
Compound: ACar 22:6
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
Compound: ACar 22:7
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC/C=C/C=C/C=C/C=C/C=C\C=C\C=C\CC
Compound: 1-methylinosine
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILES: OCC1(CCCC)C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
Compound: XLR11 N-(4-hydroxypentyl) metabolite
SMILES: FCC(O)CCCN1C=C(C(=O)C2C(C2(C)C)(C)C)C=3C1=CC=CC3
Compound: ACar 24:4
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCCC
Compound: ACar 12:3
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)C/C=C/C/C=C/C/C=C/CC
Compound: 1H-indene-3-carboxamide
SMILES: O=C(N)C=1C=2C(CC1)=CC=CC2
Compound: 5,6-dimethyl-3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazine
SMILES: FC(F)(F)C=1C=CC(=NC1)C2=NC(=C(N=N2)C)C
Compound: 4-[(2-thienylmethylidene)amino]benzoic acid
SMILES: S1C(\C=N\C2=CC=C(C=C2)C(O)=O)=CC=C1
Compound: 4-benzyl-2H-1,4-benzoxazin-3(4H)-one
SMILES: O1C2=C(N(CC3=CC=CC=C3)C(=O)C1)C=C([N+]([O-])=O)C=C2
Compound: ACar 24:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC\C=C\CCCCCCCCCCCC
Compound: ACar 24:5
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCC
Compound: U-44069
SMILES: O1[C@@]2([C@@H]([C@H]([C@@](C2)(C1)[H])/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(O)=O)[H]
Compound: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
SMILES: OC1(C2C(CCC(C2)C(O)(C)C)(CCC1)C)C
Compound: 3-[(4-chlorobenzyl)thio]-4-methyl-5-undecyl-4H-1,2,4-triazole
SMILES: ClC1=CC=C(CSC=2N(C(=NN2)CCCCCCCCCCC)C)C=C1
Compound: ACar 24:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C/CC
Compound: 2-morpholino-1-phenyl-1-ethanol
SMILES: O1CCN(CC(O)C2=CC=CC=C2)CC1
Compound: 2-(cyclopropylimino)-3-(2-thienylmethyl)-1,3-thiazolan-4-one
SMILES: S1/C(=N\C2CC2)/N(CC=3SC=CC3)C(=O)C1
Compound: ACar 12:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCC/C=C/CCCCCC
Compound: 3-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)propanoic acid
SMILES: O1C(CCC(O)=O)=CC(=O)C2=C1C=C(OC)C=C2OC
Compound: 4-amino-1-(2-furylmethyl)-6-hydroxy-1,2-dihydropyrimidine-2-thione
SMILES: S=C1N(CC=2OC=CC2)C(=O)C=C(N1)N
Compound: 6-nitro-8-(trifluoromethyl)benzo[4,5]imidazo[1,2-a]pyridine
SMILES: FC(F)(F)C1=CC=2N3C(=NC2C([N+]([O-])=O)=C1)C=CC=C3
Compound: 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-nitrophenyl]-1H-imidazole
SMILES: [O-][N+](=O)C1=CC(N2C(=CC=C2C)C)=C(N3C=CN=C3)C=C1
Compound: N-[4-(diethylamino)phenyl]-N'-phenylurea
SMILES: O=C(NC1=CC=C(N(CC)CC)C=C1)NC2=CC=CC=C2
Compound: 8-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]quinoline
SMILES: S(=O)(=O)(N1CCN(CCC1)CCC2=CC=CC=C2)C=3C=4N=CC=CC4C=CC3
Compound: nor-6-Oxycodol
SMILES: O1[C@@]2([C@]34[C@](O)([C@](NCC3)(CC5=C4C1=C(OC)C=C5)[H])CCC2O)[H]
Compound: GlcCer d42:1
SMILES: O1[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)C(O)C(O)[C@H](O)[C@H]1CO
Compound: GlcCer d42:2
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)CO
Compound: HA Binder_mPEP35
SMILES: [NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CC(N)=O)=O)CCC(C)=O)=O)CCCC[NH3+])=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCC(=O)N)=O)CO)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)CC1=CNC=N1)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(C)C)C(CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H])=O
Compound: HA Binder_1-scrm
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCNC(=[NH2+])N)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)CO)=O)C(C)C)=O)CCC(=O)N)=O)C(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)=O)CC(=C)N)=O)CC(C)C)=O)CCC(=C)N)=O)CC(C)C)=O)CCC(=C)N)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H]
Compound: HA Binder_17X-3
SMILES: [NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(N)=O)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]
Compound: HA Binder_6f-2
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(C[C@H](C([O-])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)C)=O)CC(C)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]
Compound: 1-methylpseudouridine
SMILES: Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: HA Binder_8h-2
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(O)C)C(=O)CCCC[C@@H]2C3C(CS2)NC(N3)=O
Compound: HA Binder_2nd de novo
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C([O-])=C)CC(C)C)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)C(C)C)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CO)=O)CCCC[NH3+])=O)C)=O)C)CCCC[NH3+])=O)C(C)O)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)C)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]
Compound: HA Binder_10K
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([O-])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)CO)=O)CC1=CNC=N1)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H]
Compound: HA Binder_4
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])[C@@H](C)CC)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)CO)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CO)=O)CO)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CC(C)C)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)C)C
Compound: HA Binder_6b
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCNC(N)=[NH2+])=O)CO)=O)C(C)C)=O)CC(C)C)=O)C)=O)CO)=O)CCCNC(N)=[NH2+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CO)=O)CC1=CNC=N1)CO)=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)CC(C)C)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H]
Compound: HA Binder_7c
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)C(C)C)=O)CO)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(O)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]
Compound: HA Binder_BHP3
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)C(C)O)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCC(N)=O)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=O)[H])[H]
Compound: HA Binder_BHP4
SMILES: [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)CC(=O)N)=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CC(=O)N)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=O)[H])[H]
Compound: alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Leu-enkephalin zwitterion
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O
Compound: 6-(N-acetyl-alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol (1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(C)=O)O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 6-(alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol zwitterion
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2[NH3+])O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: substance P(3+)
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O
Compound: substance P(1-9)(2+)
SMILES: [O-]C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
Compound: substance P(1-8)(2+)
SMILES: [O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
Compound: substance P(1-7)(2+)
SMILES: [O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
Compound: substance P(1-6)(2+)
SMILES: [O-]C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
Compound: L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2(1+)
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O
Compound: L-Phe-Gly-L-Leu-L-Met-NH2(1+)
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O
Compound: Gly-L-Leu-L-Met-NH2(1+)
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(N)=O
Compound: 1-mononitroglycerol
SMILES: OCC(O)CO[N+]([O-])=O
Compound: L-Leu-L-Met-NH2(1+)
SMILES: CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(N)=O
Compound: goralatide(1-)
SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O
Compound: N-acetyl-L-seryl-L-aspartate(2-)
SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: Lys-Pro(1+)
SMILES: [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O
Compound: neurotensin(1-11)(1+)
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)CCCC[NH3+])=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)[O-])=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O
Compound: neurotensin(1-10)(1+)
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)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C([O-])=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O
Compound: Ile-Leu zwitterion
SMILES: CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O
Compound: Tyr-Ile-Leu zwitterion
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C([O-])=O
Compound: Tyr-Gly-Gly zwitterion
SMILES: [NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC([O-])=O
Compound: Phe-Met zwitterion
SMILES: CSCC[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O
Compound: Phe-Leu zwitterion
SMILES: CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O
Compound: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 11b-Hydroxyandrost-4-ene-3,17-dione
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: (2R)-2-Hydroxybut-3-enylglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C(=N\OS(O)(=O)=O)/C[C@H](O)C=C
Compound: 3-hydroxy-6-[(E)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one
SMILES: O1C2=C(C=C(C(=C2)C)/C=C/OC)C=C(O)C1=O
Compound: (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside]
SMILES: OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(OC6OC(C(O)C(O)C6O)C)C(O)C5O)COC7OC(C(O)C(O)C7O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C
Compound: 2-Acetamidoethylphosphonate
SMILES: P(O)(O)(=O)CCNC(=O)C
Compound: 3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)oxiran-2-yl]methoxy}oxane-2-carboxylic acid
SMILES: O1C(C1C2=CC=C(OC)C=C2)COC3OC(C(O)C(O)C3O)C(O)=O
Compound: 3-Deoxy-lyxo-heptulosaric acid
SMILES: O1C(O)(C[C@@H](O)[C@@H](O)[C@H]1C(O)=O)C(O)=O
Compound: 7,10-Heptadecadiynoic acid
SMILES: OC(=O)CCCCCC#CCC#CCCCCCC
Compound: 6-{3-[2-(2,5-dihydroxyphenyl)ethyl]-5-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(CCC3=C(O)C=CC(O)=C3)=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 4-(Methylsulfinyl)but-3-enylglucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC/C=C/S(=O)C
Compound: Ganodermanondiol
SMILES: O=C1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](O)C(O)(C)C)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])(C)C
Compound: Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]
SMILES: OC12C(C(O)CC3C1CCC=4C3(CCC(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)C)C4)C)(C(CC2)C=7C=CC(OC7)=O)C
Compound: 3''-Amino-3''-deoxygentamicin A2
SMILES: O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO
Compound: Aflatoxin G
SMILES: O1C2OC=CC2C=3C1=CC(OC)=C4C3OC(=O)C5=C4CCOC5=O
Compound: Muricatin C
SMILES: O1C(CCC1C(O)CCCCC(=O)CCCCCC(O)CC2=CC(OC2=O)C)C(O)CCCCC(O)CCCCCCCCC
Compound: 6-{[6-(6,7-dihydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(CCC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C2OC)C=4C(=O)C=5C(OC4)=CC(O)=C(O)C5)(C)C
Compound: 12-Hydroxy-8,10-octadecadienoic acid
SMILES: OC(CCCCCC)/C=C/C=C/CCCCCCC(O)=O
Compound: 6-{[10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-6-(prop-2-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)CC2=C1C(=C3OC(=O)C=C(C3=C2OC4OC(C(O)C(O)C4O)C(O)=O)CC=C)C(=O)CCC)(C)C
Compound: Apramycin sulfate
SMILES: S(O)(O)(=O)=O.O1[C@]2([C@@](O[C@H](O[C@H]3O[C@@H]([C@@H](N)[C@H](O)[C@H]3O)CO)[C@@H](NC)[C@H]2O)(C[C@@H](N)[C@H]1O[C@@H]4[C@@H](N)C[C@@H](N)[C@H](O)[C@H]4O)[H])[H]
Compound: Arbaclofen
SMILES: ClC1=CC=C([C@@H](CC(O)=O)CN)C=C1
Compound: 3,4,5-trihydroxy-6-{[3-hydroxy-2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C2=C1C(OC3OC(C(O)C(O)C3O)C(O)=O)=C4OC(=O)C=CC4=C2)C(O)(C)C
Compound: 2-benzyl-6-hydroxyheptanal
SMILES: OC(CCCC(CC1=CC=CC=C1)C=O)C
Compound: Demethylated antipyrine
SMILES: O=C1N(NC(=C1)C)C2=CC=CC=C2
Compound: Biochanin A 7-(6-malonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(O)=O
Compound: 1-nitro-1,2-dihydro-1,3,5-triazine
SMILES: [O-][N+](=O)N1CN=CN=C1
Compound: 4-hydroxy-3-[1-(2-hydroxyphenyl)-3-oxobutyl]-2H-chromen-2-one
SMILES: O1C(=O)C(C(CC(=O)C)C=2C(O)=CC=CC2)=C(O)C=3C1=CC=CC3
Compound: Deoxyribose 5-phosphate
SMILES: P(OC[C@H]1O[C@@H](O)C[C@@H]1O)(O)(O)=O
Compound: Humulenol I
SMILES: OC1CC(C)(C)C=CCC(=CCCC1=C)C
Compound: 6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-6-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILES: OC1(C(C(C=C(C1)C)C2=C(O)C=CC=C2O)C(O)=O)C3=C(O)C=C(O)C=C3
Compound: dihydrodemethylsterigmatocystin
SMILES: [H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(O)C2=C1OC1=CC=CC(O)=C1C2=O
Compound: Heliantriol C
SMILES: O[C@H]1C[C@]2([C@]3([C@@]([C@@]4([C@@](CC3)(C([C@@H](O)CC4)(C)C)[H])C)(CC[C@@]2([C@]5([C@@]1([C@@H](O)C=C([C@H]5C)C)C)[H])[H])[H])C)C
Compound: 2-hydroxy-2-(3-methoxyphenyl)acetic acid
SMILES: OC(C1=CC(OC)=CC=C1)C(O)=O
Compound: dTDP-4-oxo-2-deoxy-beta-L-xylose
SMILES: P(OC[C@H]1O[C@@H](N2C=C(C(=O)NC2=O)C)C[C@@H]1O)(OP(O[C@H]3OCC(=O)[C@@H](O)C3)(O)=O)(O)=O
Compound: Epimedoside C
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO
Compound: 2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=C(O)C=C2)C(O)=O)CO
Compound: 1-nitro-1,3,5-triazinane-2,4-diol
SMILES: OC1NCN(C(O)N1)[N+]([O-])=O
Compound: EPA (d5)
SMILES: OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C([2H])([2H])[2H])([2H])[2H]
Compound: 6-{6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C
Compound: (3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-en-1-yl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C(CCC(C3=CC=CC=C3)=C)=CC=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: Norcraugsodine
SMILES: OC1=CC=C(CC/N=C/C2=CC(O)=C(O)C=C2)C=C1
Compound: 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)CO
Compound: O-Demethyl-N-demethyl-staurosporine
SMILES: O1[C@@]2(N3C4=C5N([C@]1(C[C@@H](N)[C@H]2O)[H])C=6C(C5=C7C(=C4C=8C3=CC=CC8)CNC7=O)=CC=CC6)C
Compound: 3,4,5-trihydroxy-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}oxane-2-carboxylic acid
SMILES: O1C(O)(C(O)C(O)C1CO)COC2OC(C(O)C(O)C2O)C(O)=O
Compound: 3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
SMILES: O(C1C(O)C(O)C=C(C1)C(O)=O)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: {1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propoxy}sulfonic acid
SMILES: S(OC(C=1C2=C(OC(=O)C1)C=3CC(OC3C=C2O)C(O)(C)C)CC)(O)(=O)=O
Compound: 8-(1,2-dihydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate
SMILES: O1C(C(O)(CO)C)C(OC(=O)C=C(C)C)C2=C1C=CC3=C2OC(=O)C=C3
Compound: Phosphoribosylformylglycineamidine
SMILES: P(OC[C@H]1O[C@@H](/N=C(/N)\CNC=O)[C@H](O)[C@@H]1O)(O)(O)=O
Compound: 6-[1-carboxy-2-(4-methoxy-1-benzofuran-5-yl)-2-oxoethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1C(O)=O)C(C(=O)C2=C(OC)C3=C(OC=C3)C=C2)C(O)=O
Compound: 6-{3,5-dihydroxy-4-[2-hydroxy-3-(3-methoxyphenyl)propyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=CC(O)=C(CC(O)CC3=CC(OC)=CC=C3)C(O)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 5-(sulfooxy)pentanoic acid
SMILES: S(OCCCCC(O)=O)(O)(=O)=O
Compound: 3,4,5-trihydroxy-6-({2-[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-2-methylbut-3-en-1-yl}oxy)oxane-2-carboxylic acid
SMILES: O1C(OCC(C2=CC3=CC=4CC(OC4C=C3OC2=O)C(O)(C)C)(C)C=C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-(sulfooxy)pentanoic acid
SMILES: S(OC(CCC)C(O)=O)(O)(=O)=O
Compound: 2-Hydroxy-p-mentha-1,8-dien-6-one
SMILES: OC=1CC(CC(=O)C1C)C(C)=C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-3-methyl-1-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)(C)C)C=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[3-(3-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC2=CC(OC)=CC=C2)C(O)=O
Compound: Viburtinal
SMILES: O1C=C2C(C(=C1)C)=CC=C2C=O
Compound: Cardanoldiene
SMILES: OC=1C=C(CCCCCCC/C=C/C/C=C/CCC)C=CC1
Compound: Aspartyl-Gamma-glutamate
SMILES: O=C(NC(=O)C(N)CC(O)=O)CCC(N)C(O)=O
Compound: 3,4,5-trihydroxy-6-{2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)(COC2OC(C(O)C(O)C2O)C(O)=O)C)CC3=C1C=C4OC(=O)C(C(C)(C)C=C)=CC4=C3
Compound: 5-[(2,4,5-trihydroxyphenyl)methyl]oxolan-2-one
SMILES: O1C(CCC1=O)CC=2C(O)=CC(O)=C(O)C2
Compound: 6-(1-hydroxy-2-methylbut-3-en-2-yl)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC(=O)C(C(CO)(C)C=C)=CC3=C2
Compound: 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,4,5-trihydroxy-6-{3-hydroxy-2-[(1E)-4-hydroxy-3-methylbut-1-en-1-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)/C=C/C3=CC=C(O)C=C3)/C=C/C(CO)C)C(O)=O
Compound: 5,7-Dihydroxy-8-C-(4-hydroxy-3-methyl-2-butenyl)flavanone
SMILES: O1C(CC(=O)C=2C1=C(C/C=C(/CO)\C)C(O)=CC2O)C3=CC=CC=C3
Compound: 3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C=C(C3OC4=C(C(=O)C3O)C(O)=C(OC)C(O)=C4)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[9-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C1C(O)C(OC2=C1C=3OC(=O)C(=CC3C=C2)C4=C(O)C=C(OC)C=C4)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[5-(4-hydroxy-3-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCCCC2=CC(OC)=C(O)C=C2)C(O)=O
Compound: 4-Phenyl-3-buten-2-ol
SMILES: OC(/C=C/C1=CC=CC=C1)C
Compound: 6-{2-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C1CC=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=CC2O)(C)C
Compound: 13-Nor-6-eremophilene-8,11-dione
SMILES: O=C1CC2C(C(CCC2)C)(C=C1C(=O)C)C
Compound: 3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=C(O)C(O)=C4)C(O)=O
Compound: Mocimycin
SMILES: O1[C@@](O)([C@H](O)[C@H](O)C([C@@H]1/C=C/C=C\C)(C)C)[C@H](CC)C(=O)NC/C=C/C=C(/[C@@H](OC)[C@H]([C@@]2(O[C@@H]([C@H](O)[C@@H]2O)/C=C/C=C/C=C(\C)/C(=O)C3=C(O)C=CNC3=O)[H])C)\C
Compound: Licorice glycoside B
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid
SMILES: O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C
Compound: 8-Hydroxynevirapine glucuronide
SMILES: O1[C@H](OC2=CC3=C(N(C4CC4)C5=NC=CC(=C5NC3=O)C)N=C2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1C(O)=O
Compound: 1-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)propan-1-one
SMILES: O=C(CCC=1C(O)=CC=CC1)C2=CC(OC)=C(O)C=C2
Compound: Spirolide C
SMILES: O1C23OC(C(C2)C)CC(O)C(=CC4C5(CC(C(CN=C5CCCC(CC6OC1(CC3)C(O)(CC6)C)=C)C)C)CCC(=C4C)C7OC(=O)C(=C7)C)C
Compound: 3,4,5-trihydroxy-6-{[2-(3-hydroxyphenyl)-5-methoxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C(=C3OC(CC(=O)C3=C(OC)C2C)C4=CC(O)=CC=C4)C)C(O)C(O)C(O)C1C(O)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O([C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: 5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1CC(C(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC(OC)=CC=C3
Compound: Squamotacin
SMILES: O1[C@@]([C@@]2(O[C@](CC2)([C@@H](O)CCCCCCCCCCCC)[H])[H])(CCC1[C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@@H](OC3=O)C)[H]
Compound: Limocitrin 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO
Compound: Isoannoreticuin
SMILES: O1C(CCC1C(O)CCCCCCCCCCCC)C(O)CCCCCC(O)CCCCC2OC(=O)C(C2)CC(=O)C
Compound: Calamin
SMILES: O1[C@@]23[C@]4([C@@]([C@]([C@@](C(=O)C4O)(C(O)(C)C)[H])(C(O)CC(OC)=O)C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C
Compound: 4,5-dehydro Docosahexaenoic Acid
SMILES: OC(=O)CCC#CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 3,4,5-trihydroxy-6-[3-(2-phenylcyclobutyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(C3C(CC3)C4=CC=CC=C4)C=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: PGP(a-13:0/a-15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: 6-[(2-{4-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3,5-dihydroxyphenyl}-7-(3-methylbut-2-en-1-yl)-1-benzofuran-6-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC=4C(=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=CC4C3)CC=C(C)C)C)C6=C(O)C=C(O)C=C6
Compound: Spirolide D
SMILES: O1C23OC(C(C2)C)CC(O)C(=CC4C5(CC(C(CN=C5CCCC(CC6OC1(CC3)C(O)(CC6)C)=C)C)C)CCC(=C4C)C7OC(=O)C(C7)C)C
Compound: 3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O(C1OC(C(O)C(O)C1O)C(O)=O)C(C(O)COC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)(C)C
Compound: 2,4,7-decatrienal
SMILES: O=C\C=C\C=C\C\C=C\CC
Compound: 4-hydroxy-3-(2-hydroxy-3-oxo-1-phenylbutyl)-2H-chromen-2-one
SMILES: OC(C(C1=C(O)C=2C(OC1=O)=CC=CC2)C3=CC=CC=C3)C(=O)C
Compound: (4E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
SMILES: OC(CCCCCCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1
Compound: 6-{3,5-dihydroxy-2-[3-(3-hydroxyphenyl)propanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(O)C=C2O)C(=O)CCC4=CC(O)=CC=C4
Compound: 2-Hydroxymethylethisterone
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)C(C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C
Compound: 3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)CCC3=CC(OC)=C(O)C=C3
Compound: Ginsenoyne D
SMILES: O1C(C1CC#CC#CC(O)CC)CCCCCCC
Compound: 6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5OC(C(O)C(O)C5O)C(O)=O
Compound: Longicamphenylone
SMILES: O=C1C2C3(C(C1(CCCC3(C)C)C)CC2)C
Compound: 3,4,5-trihydroxy-6-[3-(3-oxo-3-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)CCC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3
Compound: N-decanoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCCCC)C1=O
Compound: Tetranor-PGAM
SMILES: O=C1[C@@H]([C@@H](CCC(=O)CCCCC(O)=O)C=C1)CCC(O)=O
Compound: 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)propan-1-one
SMILES: O(C=1C(C(=O)CCC=2C(O)=CC=CC2)=C(O)C(=C(O)C1C)C)C
Compound: Cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester
SMILES: O(C1C(O)C(OC(OC(=O)/C=C\C2=CC(OC)=C(O)C=C2)C1O)COC3OC(C(O)C(O)C3O)CO)C4OC(C(O)C4O)CO
Compound: 3,4,5-trihydroxy-6-{[3-hydroxy-10-(3-hydroxybutanoyl)-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)CC2=C1C(=C3OC(=O)C=C(C3=C2OC4OC(C(O)C(O)C4O)C(O)=O)CCC)C(=O)CC(O)C)(C)C
Compound: 1-phenanthryl beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Elliptinol
SMILES: O1C2C(C(O)C3=C1C4=C(OC=C4)C=C3)C=5C(OC2)=CC(OC)=C(OC)C5
Compound: 3,4,5-trihydroxy-6-{[4-hydroxy-7-methoxy-2,2-dimethyl-6-(3-phenylpropanoyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(CC(O)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(OC)C=C12)C(=O)CCC4=CC=CC=C4)(C)C
Compound: 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
SMILES: OC1C(C2(C(C3C(C(=O)C2)(C=4C(C=C3)=C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)=C(O)C4)C)C)(C1)C)C)C(O)(C(O)/C=C/C(OC(=O)C)(C)C)C
Compound: Cyclocalamin
SMILES: O1C23C4(C(C5(C(C(=O)C4O)C(OC5CC(OC)=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: 6-{4-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]phenyl}ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C3=CC(O)=C(\C=C\C(O)(C)C)C(O)=C3)C(O)=O
Compound: 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4,5-trihydroxyphenyl)ethan-1-one
SMILES: O(C=1C(CC(=O)C=2C(O)=CC(O)=C(O)C2)=C(O)C=C(O)C1CC=C(C)C)C
Compound: 9-Hydroxycalabaxanthone
SMILES: O1C(C=CC2=C1C=C3OC4=C(C(CC=C(C)C)=C(OC)C(O)=C4)C(=O)C3=C2O)(C)C
Compound: 6-(4-{3-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]oxiran-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3
Compound: 6,7-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
SMILES: OC1(C(C2(C(C(C(OC(=O)C)CC2)(C)C)CC1O)C)COC3=CC=4OC(=O)C=CC4C=C3)C
Compound: N-Monodemethylolopatadine
SMILES: O1C2=C(/C(/C=3C(C1)=CC=CC3)=C\CCNC)C=C(C=C2)CC(O)=O
Compound: 1-phenanthryl sulfate
SMILES: [O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21
Compound: 1-hydroxy-1-(4-methoxyphenyl)-4-methylpentan-3-one
SMILES: OC(CC(=O)C(C)C)C1=CC=C(OC)C=C1
Compound: 3-hydroxy-2-(phenylmethylidene)octanal
SMILES: OC(CCCCC)/C(=C/C1=CC=CC=C1)/C=O
Compound: 6-(5-{8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)CC2=C1C(C(C(O)CC3=CC(O)=CC=C3)C4=C(O)C=C(O)C=C4)=C(O)C=C2O)C5=CC(OC6OC(C(O)C(O)C6O)C(O)=O)=C(O)C=C5
Compound: Sterebin A
SMILES: O[C@@H]1[C@@]2([C@@]([C@H]([C@](O)([C@H]1O)C)/C=C/C(=O)C)(CCCC2(C)C)C)[H]
Compound: 4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxyphenyl)heptane-3,5-dione
SMILES: OC(C(=O)CCC1=CC(OC)=C(O)C=C1)C(=O)CCC2=CC(OC)=CC=C2
Compound: Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CC=2C=3C(NC2)=CC=CC3)C(OCC)=O)CO
Compound: N-(3-Hydroxypropyl)phthalimide
SMILES: O=C1N(CCCO)C(=O)C=2C1=CC=CC2
Compound: 2,5-Heptadien-1-ol
SMILES: OCC=CCC=CC
Compound: Alpha-Tetrasaccharide
SMILES: O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO
Compound: (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one
SMILES: O=C(\C=C\CCCCC/C=C/C\C=C\CCCCC)/C=C/CO
Compound: Austalide E
SMILES: O1[C@]23[C@@]([C@@]4([C@@](OC5=C(C4)C(OC)=C6C(=C5C)COC6=O)(C[C@H]2OC(=O)C)C)[H])([C@H](O)C[C@@]1(OC3(C)C)OC)C
Compound: Melongoside F
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C(CC3)[C@@]5(C(=CC4)CC(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)CC5)C)C2)C)([C@@H](C18OC[C@@H](CC8)C)C)[H])[H]
Compound: Desglucodesrhamnoparillin
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
Compound: 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: Sterebin D
SMILES: OC1(C(C2(C(C(CCC2)(C)C)CC1O)C)/C=C/C(=O)C)C
Compound: PE(DiMe(11,5)/DiMe(9,3))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC=1OC(=C(C1C)C)CCC)COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCCN)(O)=O
Compound: 3-hydroxy-3-(3-methoxyphenyl)propanoic acid
SMILES: OC(C1=CC(OC)=CC=C1)CC(O)=O
Compound: PE(16:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1,3-dihydroxy-2-methyl-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC=CC=C1)(CO)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Tetronasin
SMILES: O1[C@@H](\C(=C\[C@@H]2[C@]([C@@H](CCC2)C)([C@H](C)C(O)=C3C(=O)COC3=O)[H])\CO)[C@@H](CC[C@H]1\C=C\[C@@H]([C@@]4(O[C@](C[C@@H]4C)([C@@H](OC)C)[H])[H])C)C
Compound: Janthitrem F
SMILES: OC12C(C3(C(CC1)CC4=C3NC=5C4=CC6=C(C5)C=7C(C6O)C(OC(C7)(C)C)(C)C)C)(CCC8OC(C(OC(=O)C)C=C28)C(O)(C)C)C
Compound: 4-Ketoretinoic acid glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)\C=C(\C=C\C=C(\C=C\C=2C(CCC(=O)C2C)(C)C)/C)/C)C(O)=O
Compound: 3,4,5-trihydroxy-6-{[8-(2-hydroxypropan-2-yl)-2-oxo-4-(prop-2-en-1-yl)-2H,8H,9H-furo[2,3-h]chromen-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(CC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4C2OC(=O)C=C4CC=C)C(O)(C)C
Compound: 3-O-trans-Feruloyleuscaphic acid
SMILES: O([C@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)[H])(C)C)C(=O)/C=C/C6=CC(OC)=C(O)C=C6
Compound: 3,4,5-trihydroxy-6-(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}-2-[(3-methylbut-2-enoyl)oxy]propoxy)oxane-2-carboxylic acid
SMILES: O1C(C(OC(=O)C=C(C)C)(COC2OC(C(O)C(O)C2O)C(O)=O)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Compound: Annonisin
SMILES: O1C(C2OC(CC2)C(O)CCCCCCCCCC)CCC1C(O)CCCCC(O)CCCC(O)CC3=CC(OC3=O)C
Compound: 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(=O)C(C2=CC=C(O)C=C2)C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-O-Protocatechuoylalphitolic acid
SMILES: O(C1CC2(C3C(C4(C(C5C(CC4)(CCC5C(C)=C)C(O)=O)CC3)C)(CCC2C(C1O)(C)C)C)C)C(=O)C6=CC(O)=C(O)C=C6