MonarchInit/C3PO huggingface dataset:
Compound: Telapristone acetate
SMILES: O([C@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)C(=O)COC)C(=O)C
Compound: Cruentaren A
SMILES: O1C(C(C(O)C(C/C=C\CNC(=O)C(C(O)CCC)C)C)C)CC=CCC(C(O)CC2=C(C1=O)C(O)=CC(OC)=C2)C
Compound: tubastrindole D
SMILES: BrC1=CC=2NC=C([C@]3([C@@]4(N(C(N(C4=O)C)=N)C)CC5=C(NC=6C5=CC=CC6)[C@@]73N(C(=O)N(C7=O)C)C)[H])C2C=C1
Compound: Methyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]valylleucinate
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(OC)=O
Compound: 1,1,2,2,3,3,4,4-Octamethyl-1,4-bis((methylthio)methyl)tetrasilane
SMILES: S(C[Si]([Si]([Si]([Si](CSC)(C)C)(C)C)(C)C)(C)C)C
Compound: tioxidazole
SMILES: S1C2=C(N=C1NC(OC)=O)C=CC(OCCC)=C2
Compound: 5-(Difluoromethyl)-1,3-benzodioxole
SMILES: FC(F)C1=CC=2OCOC2C=C1
Compound: SEN177
SMILES: FC1=NC=C(C2=C(N3CCC(CC3)C=4N(C=NN4)C)N=CC=C2)C=C1
Compound: (S)-TRIP
SMILES: P1(OC=2C(C3=C(C(C)C)C=C(C=C3C(C)C)C(C)C)=CC=4C(C2C5=C(O1)C(C6=C(C(C)C)C=C(C=C6C(C)C)C(C)C)=CC=7C5=CC=CC7)=CC=CC4)(O)=O
Compound: (2-Chloro-5-nitrophenyl)[4-(3-chlorophenyl)-1-piperazinyl]methanone
SMILES: ClC1=C(C(=O)N2CCN(CC2)C3=CC(Cl)=CC=C3)C=C([N+]([O-])=O)C=C1
Compound: 1-Bromo-2-methyldodecane
SMILES: BrCC(CCCCCCCCCC)C
Compound: 5-[(E)-1,2-Diphenylvinyl]-2-methoxyphenol
SMILES: O(C1=C(O)C=C(/C(/C2=CC=CC=C2)=C/C3=CC=CC=C3)C=C1)C
Compound: 3-(2,6-Dibutylbenzyl)-1-benzofuran
SMILES: O1C=C(CC2=C(CCCC)C=CC=C2CCCC)C=3C1=CC=CC3
Compound: 2-(Diphenylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole
SMILES: P(C=1N(C=2C(OC)=CC=CC2)C=CC1)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 9-(2,4,7-Trimethyl-2,3-dihydro-1H-inden-1-ylidene)-9H-fluorene
SMILES: C1(C(C=2C(C1)=C(C=CC2C)C)=C3C=4C(C=5C3=CC=CC5)=CC=CC4)C
Compound: 2-[(2-Isopropylphenyl)sulfanyl]-1H-isoindole-1,3(2H)-dione
SMILES: S(N1C(=O)C=2C(C1=O)=CC=CC2)C=3C(C(C)C)=CC=CC3
Compound: 1,2-dichloroethene
SMILES: [H]C(Cl)=C([H])Cl
Compound: klyxumine A
SMILES: O1[C@@]2([C@]3([C@@]([C@]1([C@H](O)[C@](O)([C@@H](OC(=O)C)CC[C@]2(O)C)C)[H])([C@](OC(=O)C)(CC[C@@H]3C(C)C)C)[H])[H])[H]
Compound: 2-Chloro-7-hydroxy-3,9-dimethoxy-1-methyl-6H-benzo[c]chromen-6-one
SMILES: ClC=1C(=C2C3=C(C(O)=CC(OC)=C3)C(OC2=CC1OC)=O)C
Compound: Corphos
SMILES: P(OCC(=O)C1(O)C2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)C(O)C2)CC1)C)(O)(O)=O
Compound: 7-(4-Chlorophenyl)spiro[3.5]nonan-1-one
SMILES: ClC1=CC=C(C2CCC3(CC2)CCC3=O)C=C1
Compound: (+)-3-O-feruloylcassine
SMILES: O([C@H]1[C@H](N[C@H](CC1)CCCCCCCCCCC(=O)C)C)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: radicicol B
SMILES: ClC=1C2=C(C(O[C@@H](C[C@H](O)[C@@H](O)C=CC=CC(=O)C2)C)=O)C(O)=CC1O
Compound: 3,3'-Dimethyl-1,1'-binaphthalene-2,2'-diol
SMILES: OC1=C(C=2C=3C(C=C(C2O)C)=CC=CC3)C=4C(C=C1C)=CC=CC4
Compound: 1-benzoylpiperidine
SMILES: O=C(N1CCCCC1)C2=CC=CC=C2
Compound: Diethyl (5-methyl-3-oxo-2-hexanyl)malonate
SMILES: O=C(C(C(C(OCC)=O)C(OCC)=O)C)CC(C)C
Compound: (2-((Tributylstannyl)methoxy)phenyl)methanamine
SMILES: [Sn](CCCC)(CCCC)(CCCC)COC=1C(CN)=CC=CC1
Compound: 4-(4-(4-Chlorobenzyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidine
SMILES: ClC1=CC=C(CN2CCN(CC2)C=3N=CN=C4SC(=CC34)CC)C=C1
Compound: amamistatin B
SMILES: O([C@H](C(C(=O)N[C@H]1CCCCN(O)C1=O)(C)C)CCCCCCC)C(=O)[C@H](NC(=O)C=2N=C(OC2C)C=3C(O)=CC=CC3)CCCCN(O)C=O
Compound: premafloxacin
SMILES: FC1=C(N2C[C@@](CC2)([C@@H](NC)C)[H])C(OC)=C3N(C4CC4)C=C(C(=O)C3=C1)C(O)=O
Compound: (2Z)-2-(Ethylsulfanyl)-2-butenedioic acid
SMILES: S(CC)/C(=C\C(O)=O)/C(O)=O
Compound: Tyropeptin A
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)CC2=CC=C(O)C=C2)C(C)C
Compound: Di-2,5-cyclohexadien-1-ylsilane
SMILES: [SiH2](C1C=CCC=C1)C2C=CCC=C2
Compound: (4R)-4-{4-[(2-Anilino-2-oxoethyl)amino]-4-oxobutyl}-L-glutamic acid
SMILES: OC(=O)[C@H](CCCC(=O)NCC(=O)NC1=CC=CC=C1)C[C@H](N)C(O)=O
Compound: Methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate
SMILES: FC(C(O)C1=CC=C(C(C)C(OC)=O)C=C1)(C)C
Compound: Destruxin E
SMILES: O1[C@@H](C[C@H]2OC(=O)CCNC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@](NC(=O)[C@]3(N(CCC3)C2=O)[H])([C@H](CC)C)[H])C)C(C)C)C)C)C1
Compound: 2,5-dioxopyrrolidin-1-yl N2,N6-diacetyllysinate
SMILES: O(N1C(=O)CCC1=O)C(=O)C(NC(=O)C)CCCCNC(=O)C
Compound: Pivopril
SMILES: S(C[C@H](C(=O)N(C1CCCC1)CC(O)=O)C)C(=O)C(C)(C)C
Compound: 2-Benzyl-5-(4-bromophenyl)-1H-pyrrole
SMILES: BrC1=CC=C(C=2NC(CC3=CC=CC=C3)=CC2)C=C1
Compound: 2',3'-Bis-O-[dimethyl(2-methyl-2-propanyl)silyl]adenosine
SMILES: [Si](O[C@@H]1[C@H](O[Si](C(C)(C)C)(C)C)[C@H](O[C@H]1N2C3=NC=NC(N)=C3N=C2)CO)(C(C)(C)C)(C)C
Compound: 3-Benzyl-4-{[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino}benzoic acid
SMILES: O(C1=C(CC2CCCCC2)C=C(C=C1)C(=O)NC3=C(CC4=CC=CC=C4)C=C(C=C3)C(O)=O)C
Compound: [2-(2-Naphthyl)phenyl]boronic acid
SMILES: OB(O)C=1C(C2=CC=3C(C=C2)=CC=CC3)=CC=CC1
Compound: (E)-2-(2-Naphthyl)-N-phenyldiazenecarboxamide
SMILES: O=C(NC1=CC=CC=C1)\N=N\C2=CC=3C(C=C2)=CC=CC3
Compound: avridine
SMILES: OCCN(CCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)CCO
Compound: 3-(4-Phenylbutyl)cyclododecanone
SMILES: O=C1CC(CCCCCCCCC1)CCCCC2=CC=CC=C2
Compound: donetidine
SMILES: S(CC=1OC(CN(C)C)=CC1)CCNC=2NC(=O)C(CC3=CC(=O)NC=C3)=CN2
Compound: (+)-Boronolide
SMILES: O([C@H]([C@H](OC(=O)C)[C@]1(OC(=O)C=CC1)[H])[C@@H](OC(=O)C)CCCC)C(=O)C
Compound: 2,5-Dichloroquinoxaline
SMILES: ClC=1C2=NC=C(Cl)N=C2C=CC1
Compound: Muraglitazar
SMILES: O(CCC=1N=C(OC1C)C2=CC=CC=C2)C3=CC=C(CN(CC(O)=O)C(OC4=CC=C(OC)C=C4)=O)C=C3
Compound: 1,4-Dibromodiacetyl
SMILES: BrCC(=O)C(=O)CBr
Compound: citrinadin A
SMILES: O[C@]12[C@@](NC)(C[C@]3(C1(C)C)C=4C(NC3=O)=C(C=CC4)C(=O)C5OC5(C)C)CN6[C@@](C2)(C[C@H](OC(=O)[C@@H](N(C)C)C(C)C)C[C@@H]6C)[H]
Compound: siphonazole
SMILES: O1C(=NC(=C1C)C(=O)NC/C=C/C=C)CC(=O)C=2N=C(OC2C)/C=C/C3=CC(O)=C(OC)C=C3
Compound: Octicizer
SMILES: P(OCC(CCCC)CC)(OC1=CC=CC=C1)(OC2=CC=CC=C2)=O
Compound: Diphenyl [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphonate
SMILES: P(OC1=CC=CC=C1)(OC2=CC=CC=C2)(=O)CC(=O)[C@@H]([C@@H](O)CC)C
Compound: [2-(3-Methylphenyl)-5-phenyl-pyrazol-3-yl] decanoate
SMILES: O(C(=O)CCCCCCCCC)C=1N(N=C(C1)C2=CC=CC=C2)C=3C=C(C=CC3)C
Compound: (+)-scyphostatin
SMILES: O1[C@@H]2[C@@](O)(C[C@H](NC(=O)/C=C/C=C/C=C/[C@@H](C[C@@H](C/C(=C/[C@@H](CC)C)/C)C)C)CO)C(=O)C=C[C@H]12
Compound: Cyclohexane-1,2-diaminetetraacetic acid
SMILES: OC(=O)CN(C1C(N(CC(O)=O)CC(O)=O)CCCC1)CC(O)=O
Compound: terpecurcumin B
SMILES: O([C@H]1C[C@]([C@H](CCC=C(C)C)C)([C@@H](O)C=C1C)[H])C2=C(OC)C=C(C=C2)\C=C\C(\O)=C\C(=O)/C=C/C3=CC(OC)=C(O)C=C3
Compound: 2-Phenyl-N-[3-(1-piperidinyl)propyl]-4-quinolinamine
SMILES: N1(CCCCC1)CCCNC=2C=3C(N=C(C2)C4=CC=CC=C4)=CC=CC3
Compound: Methyl (2R,7E)-2-hydroxy-7-tritriacontenoate
SMILES: O[C@H](CCCC\C=C\CCCCCCCCCCCCCCCCCCCCCCCCC)C(OC)=O
Compound: 6-{[(2-Methyl-2-propanyl)(diphenyl)silyl]oxy}-1-hexanol
SMILES: [Si](OCCCCCCO)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: N-Cyclohexyl-5-(2-thienyl)-1,2-oxazole-3-carboxamide
SMILES: S1C(C=2ON=C(C(=O)NC3CCCCC3)C2)=CC=C1
Compound: 2'-Methoxy-1,1'-binaphthalen-2-ol
SMILES: O(C1=C(C=2C=3C(C=CC2O)=CC=CC3)C=4C(C=C1)=CC=CC4)C
Compound: 3-[2-(Benzylsulfanyl)-1,2-bis(4-methoxyphenyl)ethyl]-1H-indole
SMILES: S(C(C(C=1C=2C(NC1)=CC=CC2)C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)CC5=CC=CC=C5
Compound: 4-(1-Pyrenyl)butyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]valinate
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)N[C@@H](C(C)C)C(OCCCCC4=C5C=6C=7C(C=C5)=CC=CC7C=CC6C=C4)=O
Compound: Ethyl (mesitylcarbonyl)phenylphosphinate
SMILES: P(OCC)(=O)(C(=O)C1=C(C=C(C=C1C)C)C)C2=CC=CC=C2
Compound: N-[4-(4-Biphenylylamino)-6-quinazolinyl]acrylamide
SMILES: O=C(NC1=CC=2C(NC3=CC=C(C4=CC=CC=C4)C=C3)=NC=NC2C=C1)C=C
Compound: cyclohexa-3,5-diene-1,2-diol
SMILES: OC1C=CC=CC1O
Compound: Idoxifene
SMILES: IC1=CC=C(\C(\C2=CC=C(OCCN3CCCC3)C=C2)=C(/CC)\C4=CC=CC=C4)C=C1
Compound: sintokamide A
SMILES: ClC(Cl)[C@H](C[C@@H]1N(C(=O)[C@H](NC(=O)CC)C[C@@H](C(Cl)(Cl)Cl)C)C(=O)C=C1OC)C
Compound: N-[(Benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-D-leucinamide
SMILES: O=C(N[C@H](CC(C)C)C(=O)NO)[C@@H](NC(OCC1=CC=CC=C1)=O)CC2=CC=C(O)C=C2
Compound: Gramicidin B
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC=3C=4C(NC3)=CC=CC4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC=5C=6C(NC5)=CC=CC6)C(=O)NCCO)CC7=CC=CC=C7)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C)CC(C)C)C)C(C)C)C(C)C)C(C)C
Compound: Cyclo(glycyl-L-prolyl-L-leucyl-L-threonyl-L-leucyl-L-phenylalanyl)
SMILES: O=C1N[C@@H](CC(C)C)C(=O)N[C@@]([C@H](O)C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N2[C@]1(CCC2)[H])CC3=CC=CC=C3)[H]
Compound: Machaeriol C
SMILES: O1C([C@@]2([C@](C[C@H](CC2)C)(C=3C1=CC(=CC3O)/C=C/C=4C(O)=CC=CC4)[H])[H])(C)C
Compound: N-Benzyl-2,2-diphenylpropanamide
SMILES: O=C(NCC1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C
Compound: 1-{6-Chloro-4-[(triisopropylsilyl)oxy]-1-cyclohexen-1-yl}pyrrolidine
SMILES: ClC1CC(O[Si](C(C)C)(C(C)C)C(C)C)CC=C1N2CCCC2
Compound: 4-Nitrophenyl 4-[bis(4-methoxyphenyl)methyl]-1-piperazinecarboxylate
SMILES: O(C(=O)N1CCN(C(C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3)CC1)C4=CC=C([N+]([O-])=O)C=C4
Compound: quilostigmine
SMILES: O(C1=CC=2[C@]3([C@](N(CC3)C)(N(C2C=C1)C)[H])C)C(=O)N4CCC=5C(C4)=CC=CC5
Compound: 2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine
SMILES: N1(CCCCC1)CCNC=2C=3C(N=C(C2)C4=CC=CC=C4)=CC=CC3
Compound: 5-Methyl-1-phenyl-3-hexanyl sulfamate
SMILES: S(OC(CC(C)C)CCC1=CC=CC=C1)(=O)(=O)N
Compound: (+)-Lythrine
SMILES: O1[C@]2(C[C@]3(N([C@@](C2)(C=4C(=CC(OC)=C(OC)C4)C=5C=C(C=CC1=O)C=CC5O)[H])CCCC3)[H])[H]
Compound: Benzetimide
SMILES: O=C1NC(=O)CCC1(C2CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
Compound: derquantel
SMILES: O[C@]1([C@@]23N(C[C@@]4(N(C2=O)C)[C@](C([C@@]5(C4)CNC6=C5C=CC=7OC(C=COC67)(C)C)(C)C)(C3)[H])CC1)C
Compound: Flutemazepam
SMILES: ClC1=CC2=C(N(C(=O)C(O)N=C2C=3C(F)=CC=CC3)C)C=C1
Compound: normalindine
SMILES: N12[C@](C=3NC=4C(C3CC1)=CC=CC4)(CC5=C([C@@H]2C)C=NC=C5)[H]
Compound: 1-Cyclopentyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES: O(C1=CC=C(C2=NN(C3CCCC3)C4=NC=NC(N)=C42)C=C1)C5=CC=CC=C5
Compound: N6-{[(4E)-4-Cycloocten-1-yloxy]carbonyl}lysine
SMILES: O(C1CCCC=CCC1)C(=O)NCCCC[C@H](N)C(O)=O
Compound: 5-Ethyl-2-methyl-4-oxo-4,5-dihydro-3-furanolate
SMILES: O1C(CC)C(=O)C([O-])=C1C
Compound: Marini
SMILES: O1C2=C(CC(CC=C(C)C)C(C)=C)C(O)=CC(O)=C2C(=O)CC1C3=C(O)C=C(O)C=C3
Compound: tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
SMILES: [Sn](CCCC)(CCCC)(CCCC)CN(CCCCl)C(OC(C)(C)C)=O
Compound: 18-Aminoabieta-8,11,13-Triene Sulfate
SMILES: S(O)(O)(=O)=O.NC[C@]1(C2[C@](CCC1)(C3=C(CC2)C=C(C=C3)C(C)C)C)C
Compound: Diethyl [1-(benzyloxy)-5-hydroxy-2-oxo-3-pyrrolidinyl]phosphonate
SMILES: P(OCC)(OCC)(=O)C1CC(O)N(OCC2=CC=CC=C2)C1=O
Compound: O-Benzoyl-N,N-dibenzylhydroxylamine
SMILES: O(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: N-Methylspiperone
SMILES: FC1=CC=C(C(=O)CCCN2CCC3(N(CN(C3=O)C)C4=CC=CC=C4)CC2)C=C1
Compound: estriol acetate benzoate
SMILES: O([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OC(=O)C5=CC=CC=C5)C=C4)[H])[H])(C[C@H]1OC(=O)C)[H])C)C(=O)C
Compound: Cintazone
SMILES: O=C1N2N(C(=O)C1CCCCC)C=C(C=3C2=CC=CC3)C4=CC=CC=C4
Compound: Lupalbigenin
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=CC(CC=C(C)C)=C(O)C=C3)=C1
Compound: 1-tert-Butyl 3-ethyl 1,4-diazepane-1,3-dicarboxylate
SMILES: O(C(C)(C)C)C(=O)N1CC(NCCC1)C(OCC)=O
Compound: 2-(1-Ethyl-1H-indol-2-yl)-1-methyl-1H-benzimidazole-6-carboxylic acid
SMILES: OC(=O)C1=CC=2N(C(=NC2C=C1)C=3N(C=4C(C3)=CC=CC4)CC)C
Compound: almazole C
SMILES: O1C(=NC=C1C=2C=3C(NC2)=CC=CC3)[C@@H](N(C)C)CC4=CC=CC=C4
Compound: 3,3'-[Oxybis(methylene)]bis(9-methoxy-9H-carbazole)
SMILES: O(CC1=CC2=C(N(OC)C=3C2=CC=CC3)C=C1)CC4=CC5=C(N(OC)C=6C5=CC=CC6)C=C4
Compound: 4-Chloro-3-methoxyaniline
SMILES: ClC1=C(OC)C=C(N)C=C1
Compound: N-[3-Phenyl-4-(phenylethynyl)-1H-pyrazol-5-yl]acetamide
SMILES: O=C(NC1=NNC(C2=CC=CC=C2)=C1C#CC3=CC=CC=C3)C
Compound: N-Ethyl-N'-isopropyl-6-(methylsulfinyl)-1,3,5-triazine-2,4-diamine
SMILES: S(=O)(C=1N=C(NC(C)C)N=C(NCC)N1)C
Compound: [2-Bromo-1-(trifluoromethoxy)ethyl]benzene
SMILES: BrCC(OC(F)(F)F)C1=CC=CC=C1
Compound: Trichodermone
SMILES: O1[C@]2(C3=C([C@]4([C@]([C@@H](NC4=O)CC(C)C)([C@H](C)C(=O)C)[H])C(=O)C[C@@]3(CCCC2)[H])C1=O)C
Compound: S-Ethyl ethanesulfinothioate
SMILES: S(SCC)(=O)CC
Compound: 2-Formylphenylboronic acid neopentyl glycol ester
SMILES: O1CC(COB1C=2C(=CC=CC2)C=O)(C)C
Compound: N6-Acryloyl-N2-[(benzyloxy)carbonyl]lysine
SMILES: O(C(=O)N[C@@H](CCCCNC(=O)C=C)C(O)=O)CC1=CC=CC=C1
Compound: Malachite Green carbinol
SMILES: OC(C1=CC=C(N(C)C)C=C1)(C2=CC=C(N(C)C)C=C2)C3=CC=CC=C3
Compound: 1-Benzyl-1H-pyrazole-4-boronic acid
SMILES: OB(O)C1=CN(N=C1)CC2=CC=CC=C2
Compound: Tetraphenylcyclopentadienone
SMILES: O=C1C(=C(C(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
Compound: (3R)-3-(1H-Indol-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-diol
SMILES: O=C1NC=2C(C(=O)N[C@@H]1CC=3C=4C(NC3)=CC=CC4)=CC=CC2
Compound: [7-(beta-D-Glucopyranosyloxy)-2-oxo-2H-chromen-4-yl]acetic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=C(C3C=C2)CC(O)=O)CO
Compound: zanapezil
SMILES: O=C(CCC1CCN(CC1)CC2=CC=CC=C2)C3=CC=4NCCCCC4C=C3
Compound: wyosin
SMILES: O1[C@@H](N2C=3N(C=4N(C(=O)C3N=C2)C=C(N4)C)C)[C@H](O)[C@H](O)[C@H]1CO
Compound: 7-oxoteasterone
SMILES: C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)[H])C)[H])(CC[C@@H](C4)O)C)[H])=O)[H]
Compound: a C27-steroid
SMILES: C1C2C3C(CCC2(C(C1)C(CCCC(C)C)C)C)C4(C(CC3)CCCC4)C
Compound: a (22S)-22-hydroxy C27-steroid
SMILES: C1C2C3C(CCC2(C(C1)C([C@H](CCC(C)C)O)C)C)C4(C(CC3)CCCC4)C
Compound: C28-steroid
SMILES: C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)C)C)C)C4(C(CC3)CCCC4)C
Compound: (22S)-22-hydroxy C28-steroid
SMILES: C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)C)O)C)C)C4(C(CC3)CCCC4)C
Compound: C29-steroid
SMILES: C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)CC)C)C)C4(C(CC3)CCCC4)C
Compound: (22S)-22-hydroxy C29-steroid
SMILES: C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C
Compound: clavatol
SMILES: C=1(C(=C(C(=CC1C(=O)C)C)O)C)O
Compound: hydroxyclavatol
SMILES: C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O
Compound: ortho-quinone methide
SMILES: C=1(C(C(C(=CC1C(=O)C)C)=O)=C)O
Compound: hydroxyclavatol methyl ether
SMILES: C=1(C(=C(C(=CC1C(=O)C)C)O)COC)O
Compound: hydroxyclavatol ethyl ether
SMILES: C=1(C(=C(C(=CC1C(=O)C)C)O)COCC)O
Compound: (R)-5-methyl-tetronic acid
SMILES: C=1C(O[C@@H](C1O)C)=O
Compound: (R)-5-methyl-tetronate
SMILES: C=1C(O[C@@H](C1[O-])C)=O
Compound: (S)-5-carboxymethyl-tetronate(1-)
SMILES: [O-]C(=O)C[C@@H]1OC(=O)C=C1O
Compound: 2-hydroxy-4-methoxybenzoate
SMILES: COC1=CC(O)=C(C=C1)C([O-])=O
Compound: penilactone D(2-)
SMILES: C=1(C(O[C@H](C1[O-])CC([O-])=O)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O
Compound: peniphenone D(1-)
SMILES: C=1(C(O[C@@H](C1[O-])C)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O
Compound: penilactone B(1-)
SMILES: C1(=C2C(=C(C=C1C(=O)C)C)O[C@]3([C@@](C2)(C(O[C@H]3CC([O-])=O)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O
Compound: penilactone A
SMILES: C1(=C2C(=C(C=C1C(=O)C)C)O[C@@]3([C@](C2)(C(O[C@@H]3C)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O
Compound: erythro-Tetrodialdose
SMILES: O[C@H]([C@H](O)C=O)C=O
Compound: PA(19:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 3-hydroxydiphenylamine
SMILES: OC=1C=C(NC2=CC=CC=C2)C=CC1
Compound: l-Isoleucine, trimethylsilyl ester
SMILES: [Si](OC(=O)C(N)C(CC)C)(C)(C)C
Compound: 4-hydroxy-3-heptene
SMILES: OC(CCC)=CCC
Compound: 6-[(2-{4-[(3-{[4-(acetyloxy)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C=C2)CO)C6OCC(OC(=O)C)(C6O)CO
Compound: l-Leucine, trimethylsilyl ester
SMILES: [Si](OC(=O)C(N)CC(C)C)(C)(C)C
Compound: 4-(4-hydroxyphenyl)-4-methyl-2-pentanone
SMILES: O=C(CC(C1=CC=C(O)C=C1)(C)C)C
Compound: l-Methionine, trimethylsilyl ester
SMILES: S(CCC(N)C(O[Si](C)(C)C)=O)C
Compound: Kanugin
SMILES: O1C(C2=CC=3OCOC3C(OC)=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4
Compound: 12beta-hydroxyandrost-4-ene-3,17-dione
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CCC2=O)[H])C
Compound: N-Ethyl-hexahydro-1H-azepine
SMILES: N1(CCCCCC1)CC
Compound: (7b,10a)-3-Hydroxy-1,3,5-cadinatrien-9-one
SMILES: O=C1CC(C(C)C)C2=C(C1C)C=C(O)C(=C2)C
Compound: Pyrazine, 3,6-dihydro-3,6-dimethyl-2,5-dihydroxy-
SMILES: O=C1NC(C(=O)NC1C)C
Compound: (2E)-3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILES: O(C=1C=C(C(O)=CC1O)/C=C/C(O)=O)C
Compound: 1,4-dihydroxy-2,6-dimethoxybenzene
SMILES: O(C1=C(O)C(OC)=CC(O)=C1)C
Compound: 3-hydroxyhexanoylglycine
SMILES: OC(CCC)CC(=O)NCC(O)=O
Compound: Prunin 3'',6''-di-p-coumarate
SMILES: O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: Robustone
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC=5OCOC5C=C4)(C)C
Compound: 5-Methoxynoracronycine
SMILES: O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC=C4OC)C)(C)C
Compound: 2-hydroxy-2-butenoic acid
SMILES: OC(=CC)C(O)=O
Compound: alpha-d-Lyxofuranoside, methyl
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@H]1OC)CO
Compound: 4-Hydroxynornantenine
SMILES: OC1C=2C=3C(NC1)CC=4C(C3C(OC)=C(OC)C2)=CC=5OCOC5C4
Compound: 2-hydroxy-2-pentenedioic acid
SMILES: OC(=CCC(O)=O)C(O)=O
Compound: Cepharadione B
SMILES: O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1OC)C)=CC=4C2=CC=CC4)C
Compound: (+/-)-2,4,8-Trimethyl-7-nonen-2-ol
SMILES: OC(CC(CCC=C(C)C)C)(C)C
Compound: 6R,7S-Epoxy-3Z,9Z-eicosadiene
SMILES: O1[C@@H]([C@@H]1C/C=C\CC)C/C=C\CCCCCCCCCC
Compound: L-phenylalanyl-L-hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](N)CC2=CC=CC=C2)C(O)=O
Compound: Oxopurpureine
SMILES: O(C1=C2C3=C(C(OC)=C1OC)C=CN=C3C(=O)C=4C2=CC(OC)=C(OC)C4)C
Compound: 7-Hydroxy-3',4'-methylenedioxyflavan 7-O-beta-D-glucopyranoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CCC3C=C2)C4=CC=5OCOC5C=C4)CO
Compound: Leucyl-Hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](N)CC(C)C)C(O)=O
Compound: Oxoglaucine
SMILES: O(C=1C2=C3C(=NC=CC3=CC1OC)C(=O)C=4C2=CC(OC)=C(OC)C4)C
Compound: Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside
SMILES: O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)COC8OC(C(O)C(O)C8O)CO)=CC=9OCOC9C5
Compound: 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one
SMILES: O=C1CC(C(C)C)CC=C1CC(C)C
Compound: Semiglabrinol
SMILES: O1C([C@H](O)[C@@]2([C@]1(OC3=C2C=4OC(=CC(=O)C4C=C3)C5=CC=CC=C5)[H])[H])(C)C
Compound: 4,5-Dimethyl-2-heptyloxazole
SMILES: O1C(=NC(=C1C)C)CCCCCCC
Compound: 2-Butyl-1H-benzimidazole
SMILES: N1C(=NC=2C1=CC=CC2)CCCC
Compound: (S)-3-Octanol glucoside
SMILES: O1C(OC(CCCCC)CC)C(O)C(O)C(O)C1CO
Compound: D-1-Amino-2-pyrrolidinecarboxylic acid
SMILES: OC(=O)C1N(N)CCC1
Compound: BENZALKONIUM
SMILES: [N+](CCCCCCCCCCCCC)(CC1=CC=CC=C1)(C)C
Compound: 2-Pentylpyridine
SMILES: N=1C(CCCCC)=CC=CC1
Compound: 1,2-dinitroglycerol
SMILES: OCC(CO[N+]([O-])=O)O[N+]([O-])=O
Compound: 6-[4-(carboxymethyl)-3,5-dihydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C(O)=C(C(O)=C2)CC(O)=O)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O
Compound: 4-Acetamido-2-aminobutanoic acid
SMILES: OC(=O)C(N)CCNC(=O)C
Compound: (R)-2-phenylpropylamine
SMILES: C[C@@H](CN)C1=CC=CC=C1
Compound: N,N-Dimethylphenethylamine
SMILES: N(CCC1=CC=CC=C1)(C)C
Compound: PROLI NONOate
SMILES: [Na+].[Na+].[O-]C(=O)[C@H]1N(\[N+](\[O-])=N\[O-])CCC1
Compound: 6-deoxo-28-norteasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: aldehydo-D-idose
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O
Compound: 6alpha-hydroxy-28-norteasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 28-norteasterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C
Compound: 3-dehydro-6-deoxo-28-norteasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 3-dehydro-6alpha-hydroxy-28-norteasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 6-dehydro-28-norteasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(CC(C1)=O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 6-deoxo-28-nortyphasterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 6alpha-hydroxy-28-nortyphasterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 28-nortyphasterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 6-deoxo-28-norcastasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H]([C@@H]1O)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 6alpha-hydroxy-28-norcastasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H]([C@@H]1O)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: 28-norcastasterone
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H]([C@@H]1O)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C
Compound: alpha-D-xylulofuranose
SMILES: O1[C@](O)([C@@H](O)[C@H](O)C1)CO
Compound: dopaminechrome (enol form)
SMILES: OC1=CC2=NCCC2=CC1=O
Compound: 4-methoxyglucobrassicin
SMILES: COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12
Compound: N(alpha)-benzoyl-L-asparagine 4-nitroanilide
SMILES: NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
Compound: N-methyldopaminechrome
SMILES: C1=C2C(=CC(C1=O)=O)N(CC2)C
Compound: dopaminechrome (keto form)
SMILES: O=C1C=C2CCNC2=CC1=O
Compound: N-methyl-5,6-dihydroxyindole
SMILES: C=12C(=CC(O)=C(C1)O)N(C=C2)C
Compound: 3'-NADP(3-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H]([N+]5=CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)OP(=O)([O-])[O-]
Compound: nicotinate-adenine dinucleotide 3'-phosphate(4-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H]([N+]5=CC(=CC=C5)C(=O)[O-])[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)OP(=O)([O-])[O-]
Compound: durohydroquinone
SMILES: CC1=C(C)C(O)=C(C)C(C)=C1O
Compound: 4-formylbenzoate
SMILES: [H]C(=O)C1=CC=C(C=C1)C([O-])=O
Compound: (6Z,10E)-hexadec-6,10-dien-8-ynoic acid
SMILES: OC(=O)CCCC/C=C\C#C\C=C\CCCCC
Compound: 5-S-glutathionyl-L-DOPA
SMILES: S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C1=CC(C[C@H](N)C(O)=O)=CC(O)=C1O
Compound: 6-(carboxymethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)=O)C(O)=O
Compound: Dihydrohydroxy-O-methylsterigmatocystin
SMILES: O1C2OC=3C(C2CC1O)=C4OC5=C(C(=O)C4=C(OC)C3)C(OC)=CC=C5
Compound: 5,6-dehydro Arachidonic Acid
SMILES: OC(=O)CCCC#CC/C=C\C/C=C\C/C=C\CCCCC
Compound: BOX A
SMILES: O=C1N/C(/C(=C1C)C=C)=C\C(=O)N
Compound: 3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)-3-oxopentyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC(=O)CC)C2=CC=C(OC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 3-cis-Hydroxyglipizide
SMILES: S(=O)(=O)(NC(=O)N[C@@H]1C[C@H](O)CCC1)C2=CC=C(CCNC(=O)C3=NC=C(N=C3)C)C=C2
Compound: Cladrastin 7-O-laminaribioside
SMILES: O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: D-Xylulose 1-phosphate
SMILES: P(OCC(=O)[C@@H](O)[C@H](O)CO)(O)(O)=O
Compound: Geldanamycin Analog
SMILES: O(C1CC(CC2=C(O)C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C1O)C)C)C)=CC(=O)C2=O)C)C
Compound: Cyanidin 3-arabinoside
SMILES: [Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1
Compound: 3-hydroxy-4-(sulfooxy)-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid
SMILES: S(OC=1C(OC(=O)C=2C(O)=C(O)C(O)=C(O)C2)=CC(=CC1O)C(O)=O)(O)(=O)=O
Compound: 2-(hydroxymethyl)-2-methyl-2H-chromen-5-ol
SMILES: O1C(C=CC=2C1=CC=CC2O)(CO)C
Compound: Zeanoside C
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3NC(=O)C(O)(C3C=CC2)CC(O)=O)CO
Compound: PC(18:4(9E,11E,13E,15E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)([O-])=O
Compound: 3-(2,5-dihydroxyphenyl)prop-2-enal
SMILES: OC1=C(C=C(O)C=C1)C=CC=O
Compound: PI(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: Glutamylhistidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)CCC(O)=O
Compound: 1-(2-methoxy-6Z-pentadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OCC)C(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,10-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C1C(OC2=C(C1O)C=3OC(=O)C=C(C3C(O)=C2)C4=CC=CC=C4)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: (3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)C
Compound: Molybdopterin precursor Z
SMILES: P1(OC(C(O)CO1)C(=O)C2N=C3C(=NC2)N=C(NC3=O)N)(O)=O
Compound: 5'-((Z)-Feruloyl) 3-(2'-methylarabinosylxylose)
SMILES: O1C(OC2C(O)C(OCC2O)O)C(OC)C(O)C1COC(=O)/C=C/C3=CC(OC)=C(O)C=C3
Compound: N-(1-Deoxy-1-fructosyl)alanine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](C)C(O)=O
Compound: PI(12:0/14:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: LTB3
SMILES: O[C@@H](CCCCCCCC)/C=C/C=C\C=C\[C@H](O)CCCC(O)=O
Compound: 3,5,6-trihydroxy-1-methyl-4,5-diphenylpiperidin-2-one
SMILES: OC1(C(C(O)C(=O)N(C1O)C)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 11E,17-Octadecadien-9-ynoic acid
SMILES: OC(=O)CCCCCCCC#C\C=C\CCCCC=C
Compound: S-(9-deoxy-delta9,12-PGD2)-glutathione
SMILES: S(C1[C@H](/C(/C(=O)C1)=C\C[C@@H](O)CCCCC)C/C=C\CCCC(O)=O)C[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 1-O-Cinnamoyl-beta-D-gentiobiose
SMILES: O1C(OCC2OC(OC(=O)/C=C/C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C(O)C1CO
Compound: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene
SMILES: Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl
Compound: 7-hydroxy-6-(hydroxymethyl)-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(O)C2)CO)C=CC1=O
Compound: 3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C4OC(C(O)C(O)C4O)CO)C(O)=C5C2OC(=CC5=O)C6=CC(O)=CC=C6
Compound: 9-hydroxy-10-oxo-12(Z)-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)C(=O)C/C=C\CCCCC
Compound: 3-(4-hydroxyphenyl)oxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC=C(O)C=C2
Compound: Propylene glycol alginate
SMILES: O(C1OC(C(C(O)C1O)C)C(OCC(O)C)=O)C2C(O)C(O)C(OC2C(O)=O)OC
Compound: 1-(4-hydroxy-3-methoxyphenyl)-7-(3-hydroxyphenyl)heptane-3,5-dione
SMILES: O=C(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC2=CC(O)=CC=C2
Compound: 4-carboxybenzyl alcohol
SMILES: C1(=CC=C(C=C1)C([O-])=O)CO
Compound: carbovir triphosphate(4-)
SMILES: NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1
Compound: GDP-D-glycero-4-keto-alpha-D-lyxo-heptose(2-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@H](C(=O)[C@](O4)([C@@H](CO)O)[H])O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: 20beta-dihydrocorticosterone
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])[C@@H](CO)O)C)O)[H])[H]
Compound: carbovir diphosphate(3-)
SMILES: NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1
Compound: carbovir monophosphate(2-)
SMILES: NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])([O-])=O)C=C2)C(=O)N1
Compound: (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)C1=CC=CC=C1
Compound: (S)-2-benzoylsuccinyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)C(=O)C1=CC=CC=C1
Compound: mesobiliverdin(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C
Compound: (4S,10Z,16R)-phycourobilin(2-)
SMILES: C=1(C[C@@H]2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(C[C@H]4NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C
Compound: (15Z)-phycoviolobilin(2-)
SMILES: C=1(C[C@@]2(NC(=O)C(=C2C=C)C)[H])NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C
Compound: phytochromobilin(2-)
SMILES: C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC([O-])=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)[O-])C)=C/4\NC(C(=C4C)C=C)=O
Compound: cholesteryl beta-D-galactoside
SMILES: [C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CCCC(C)C)C)[H])[H])[H]
Compound: cholesteryl beta-D-xyloside
SMILES: C1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2CC=3[C@@]([C@@]4([C@]([C@]5([H])CC[C@@]([C@@]5(C)CC4)([C@@H](CCCC(C)C)C)[H])(CC3)[H])[H])(CC2)C
Compound: preterpestacin I
SMILES: [H][C@]12C\C=C(C)\[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C
Compound: betaestacin I
SMILES: C12=CCC(=CC[C@]3([C@](CC=C([C@@]1(CC[C@@H]2C)[H])C)([C@@H](CC3)C(C)C)[H])C)C
Compound: aspergiltriene A
SMILES: C1CC(=CC[C@@]2([C@@](CC=C([C@]3(C1=C(CC3)C)[H])C)([C@@H](CC2)C(C)C)[H])C)C
Compound: aspergildiene A
SMILES: C1C=C([C@@]2([C@@](C(=C3[C@@]1([C@H](CC3)C)[H])C)(C[C@@]4([C@@](C2)(C(C[C@H]4C(C)C)[H])C)[H])[H])[H])C
Compound: aspergildiene B
SMILES: C1CC([C@@]2([C@@](C(=C3[C@@]1([C@H](CC3)C)[H])C)(C[C@@]4([C@@](C2)(C(C[C@H]4C(C)C)[H])C)[H])[H])[H])=C
Compound: aspergildiene C
SMILES: C1C[C@H](C=2[C@@](C(=C3[C@@]1([C@H](CC3)C)[H])C)(C[C@@]4([C@@](C2)(C(C[C@H]4C(C)C)[H])C)[H])[H])C
Compound: aspergildiene D
SMILES: C1C[C@@H](C2=C(C([C@@]3([C@@]1([C@H](CC3)C)[H])[H])=C)C[C@@]4([C@@](C2)(C(C[C@H]4C(C)C)[H])C)[H])C
Compound: 8-oxo-ATP(4-)
SMILES: NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)[C@@H](O)C1=CC=CC=C1
Compound: Dibenzoxepine
SMILES: O1C=2C(C=3C(=CC=CC3)C=C1)=CC=CC2
Compound: Ergostene
SMILES: [C@]12([C@]([C@]3([C@@]([C@@]4(C(CC3)CCCC4)C)(CC1)[H])[H])(CC[C@@]2([C@@H](CC[C@H](C)C(C)=C)C)[H])[H])C
Compound: Dihydroquinazoline
SMILES: N1C=2C(=CC=CC2)C=NC1
Compound: 1-(beta-D-xylosyl)-N-oleoylsphingosine
SMILES: O([C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: L-fucono-1,4-lactone
SMILES: [C@@]1([C@H]([C@H](O)C(O1)=O)O)([C@@H](O)C)[H]
Compound: (3E)-ethyl 2-methyl-3-pentenoate
SMILES: CCOC(=O)C(C)\C=C\C
Compound: (3Z)-ethyl 2-methyl-3-pentenoate
SMILES: CCOC(=O)C(C)\C=C/C
Compound: carbonimidodithioic acid
SMILES: SC(S)=N
Compound: 3-methoxy-1-butanol
SMILES: COC(C)CCO
Compound: 3,3,4,4-tetramethyl-2-pentanone
SMILES: CC(=O)C(C)(C)C(C)(C)C
Compound: Spirostan-23-ol
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CCCC5)C)CC3)C2)C)C(C16OCC(CC6O)C)C
Compound: 5-henicosyldihydrofuran-2(3H)-one
SMILES: O1C(CCCCCCCCCCCCCCCCCCCCC)CCC1=O
Compound: 1-(beta-D-galactosyl)-N-(9Z-octadecenoyl)-sphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Compound: ribavirin 5'-monophosphate(2-)
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: ribavirin 5'-diphosphate(3-)
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: ribavirin 5'-triphosphate(4-)
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: conidiogenol
SMILES: [H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C
Compound: conidiogenone
SMILES: [H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C
Compound: 11-beta-hydroxysaxitoxin(2+)
SMILES: N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])C([C@H](C2)O)(O)O)=[NH2+]
Compound: beta-saxitoxinol(2+)
SMILES: N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H](CC2)O)=[NH2+]
Compound: 11-beta-hydroxy-beta-saxitoxinol(2+)
SMILES: N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=[NH2+])[H])[C@H]([C@H](C2)O)O)=[NH2+]
Compound: 1D-myo-inositol 3,4,6-trisphosphate(6-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]
Compound: 8-oxo-ATP
SMILES: NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 8-hydroxy-ATP
SMILES: NC1=NC=NC2=C1N=C(O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 19(R)-hete
SMILES: OC(CCCC=CCC=CCC=CCC=CCCCC(O)=O)C
Compound: Handelin
SMILES: O1[C@]2([C@]([C@]3([C@]4([C@]5([C@](C3)([C@](O)(CC[C@@]6([C@@]5(OC(=O)C6=C)[H])[H])C)C=C4)[H])C)C1=O)([C@@H](OC(=O)C)C[C@@](O)([C@]7([C@@]2(C(=CC7)C)[H])[H])C)[H])[H]
Compound: Febantel
SMILES: S(C1=CC(NC(=O)COC)=C(N=C(NC(OC)=O)NC(OC)=O)C=C1)C2=CC=CC=C2
Compound: Imino(methyl)phenyl-lambda4-sulfane 2,4,6-trimethylbenzenesulfonic acid
SMILES: S(O)(=O)(=O)C1=C(C=C(C=C1C)C)C.S(=N)(C1=CC=CC=C1)C
Compound: 1-Chloro-4-iodobutane
SMILES: ICCCCCl
Compound: Cyclo(L-Pro-L-Val-L-Val)
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)C)[H]
Compound: Methyl 5-nitro-2-furoate
SMILES: O1C(=CC=C1[N+]([O-])=O)C(OC)=O
Compound: Acremine G
SMILES: O1[C@]23[C@]([C@](C4=C1C=C(C(O)=C4)C)(C=C(C2)C)[H])(C(=O)C=C(C3=O)C)/C=C/C(O)(C)C
Compound: N1-(2,3-Dihydro-1H-inden-5-yl)acetamide
SMILES: O=C(NC1=CC=2CCCC2C=C1)C
Compound: 1-Propanesulfonothioate
SMILES: S(=S)([O-])(=O)CCC
Compound: Ethyl benzoylcarbamodithioate
SMILES: S(CC)C(=S)NC(=O)C1=CC=CC=C1
Compound: 1_18_1_lysophosphatidylcholine
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)([O-])=O
Compound: Circumdatin J
SMILES: O=C1N2[C@@](CCC2)(C=3N(C4=C1C=C(OC)C=C4)C(=O)C5=C(N3)C=CC(OC)=C5)[H]
Compound: Triethylene glycol bis(2-ethylhexanoate)
SMILES: O(C(=O)C(CCCC)CC)CCOCCOCCOC(=O)C(CCCC)CC
Compound: methadone-d9
SMILES: O=C(C(CC(N(C([2H])([2H])[2H])C([2H])([2H])[2H])C)(C1=CC=CC=C1)C2=CC=CC=C2)CC([2H])([2H])[2H]
Compound: NCGC00169534-01
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)C)CO
Compound: Mesityl 3-methoxyphenyl sulfone
SMILES: S(=O)(=O)(C1=C(C=C(C=C1C)C)C)C=2C=C(OC)C=CC2
Compound: Macrosphelide I
SMILES: O1[C@H]([C@H](O)CCC(O[C@H]([C@H](O)C=CC(O[C@@H](CC1=O)C)=O)C)=O)C
Compound: NCGC00380682-01
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(OC)C=C(O)C2)CO
Compound: exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acrylate
SMILES: O(C1[C@@]2(C([C@](C1)(CC2)[H])(C)C)C)C(=O)C=C
Compound: (E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES: O(C1=C(CC=C(C)C)C(OC)=CC(OC)=C1C(=O)/C=C/C2=CC=C(OC)C=C2)C
Compound: Methyl (6-hydroxy-5,7,8-trimethyl-2-oxo-2,3-dihydro-1,4-benzoxathiin-3-yl)acetate
SMILES: S1C(CC(OC)=O)C(OC2=C1C(=C(O)C(=C2C)C)C)=O
Compound: Dibenzylamine
SMILES: N(CC1=CC=CC=C1)CC2=CC=CC=C2
Compound: Matteucinol-7-O- [ 4",6"-di-O-galloyl ] -beta-D-glucopyranoside
SMILES: O1C([C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)C(O)[C@@H]1OC3=C(C=4O[C@@H](CC(=O)C4C(O)=C3C)C5=CC=C(OC)C=C5)C)COC(=O)C6=CC(O)=C(O)C(O)=C6
Compound: Acetyl norfentanyl
SMILES: O=C(N(C1CCNCC1)C2=CC=CC=C2)C
Compound: 1-[3,5-Bis(benzyloxy)phenyl]acetone
SMILES: O(C1=CC(CC(=O)C)=CC(OCC2=CC=CC=C2)=C1)CC3=CC=CC=C3
Compound: Kaempferol-3-O-glucoside-7-O-rhamnoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)CO
Compound: G-L-Glutamyl-L-cysteinylglycine amide perthiol
SMILES: S(S)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(=O)N
Compound: 2,4,6-Trimethylpyridine
SMILES: N1=C(C=C(C=C1C)C)C
Compound: Nigrosporapyrone D
SMILES: O1C(=CC(OC)=CC1=O)C(=O)C
Compound: Dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate
SMILES: O1C(=C(O)C(O)=C1C(OC)=O)C(OC)=O
Compound: N-Benzyl-3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxodecahydropyrrolo[3,2-E][1,4]diazepin-2-yl]propanamide
SMILES: O=C1NC[C@@H](N([C@]2([C@@]1(N(CC2)CC=3NC=CN3)[H])[H])C)CCC(=O)NCC4=CC=CC=C4
Compound: 4-fluoro-N-[5-(4-fluorophenyl)iminopenta-1,3-dienyl]aniline
SMILES: FC1=CC=C(NC=CC=CC=NC2=CC=C(F)C=C2)C=C1
Compound: NCGC00169437-01
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)COC5OCC(O)(C5O)CO
Compound: 2`-Methylacetanilide
SMILES: O=C(NC=1C(=CC=CC1)C)C
Compound: 4-Fluorothiophenol
SMILES: SC1=CC=C(F)C=C1
Compound: 6-[(dimethylamino)methylidene]-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-5-one
SMILES: O=C1C(CCCC=2C1=CC=CC2)=CN(C)C
Compound: Tri-isobutylphosphate
SMILES: P(OCC(C)C)(OCC(C)C)(OCC(C)C)=O
Compound: Peaurantiogriseol F
SMILES: O[C@]1([C@@]([C@@]2([C@@](C[C@@H](CC2)CO)(C=C1)[H])[H])(C)C(=O)CCO)C
Compound: 2-Phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile
SMILES: FC(F)(F)C1=CC=C(NC(C2=CC=CC=C2)C#N)C=C1
Compound: Noracetildenafil
SMILES: O=C(CN1CCN(CC1)C)C2=CC(C=3NC(=O)C=4N(N=C(C4N3)CCC)C)=C(OCC)C=C2
Compound: 2,3-Dicyano-6-nitroquinoxaline
SMILES: [O-][N+](=O)C1=CC=2N=C(C(=NC2C=C1)C#N)C#N
Compound: 5K8XI641G3
SMILES: N1C(=NC=C1C)CC
Compound: 3-{[(2-Furylmethyl)sulfanyl]methyl}-4-methoxybenzaldehyde
SMILES: S(CC1=C(OC)C=CC(=C1)C=O)CC=2OC=CC2
Compound: 6-amino-5-nitrosopyrimidine-2,4-diol
SMILES: O=C1NC(=O)NC(N)=C1N=O
Compound: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2-triazadien-2-ium
SMILES: O1N=C(N)C(=N1)N=[N+]=N
Compound: Pentahydroxyphosphorane
SMILES: P(O)(O)(O)(O)O
Compound: Xylarinic acid A
SMILES: OC(=O)\C=C\C(=C\C(CC(CC)C)C)\C
Compound: 2-Methyl-2-propanyl (2R,3S)-3-{benzyl[(1R)-1-phenylethyl]amino}-2-(cyanomethyl)-3-[2-(diallylamino)phenyl]propanoate
SMILES: O(C(=O)[C@@H]([C@H](N([C@@H](C1=CC=CC=C1)C)CC2=CC=CC=C2)C=3C(N(CC=C)CC=C)=CC=CC3)CC#N)C(C)(C)C
Compound: 2-Chloro-1,3,2-oxathiaphospholane
SMILES: ClP1SCCO1
Compound: 4,5-Dichloro-1,3-dioxolan-2-one
SMILES: ClC1OC(OC1Cl)=O
Compound: Deisovaleryl-blastmycin
SMILES: O1C(C(O)C(CCCC)C(OC(C(NC(=O)C2=C(O)C(NC=O)=CC=C2)C1=O)C)=O)C
Compound: Tetrabromophthalic anhydride
SMILES: BrC=1C2=C(C(Br)=C(Br)C1Br)C(OC2=O)=O
Compound: NN-Dimethyllauramide
SMILES: O=C(N(C)C)CCCCCCCCCCC
Compound: 4-amino-2-sulfanylpyrimidine-5-carboxylic acid
SMILES: S=C1NC(N)=C(C=N1)C(O)=O
Compound: 4-Nonanoylmorpholine
SMILES: O1CCN(CC1)C(=O)CCCCCCCC
Compound: 4-nitroimidazolate
SMILES: [O-][N+](=O)C=1NC(=NC1)C([O-])=O
Compound: Dibutylone
SMILES: O1C=2C=C(C(=O)C(N(C)C)CC)C=CC2OC1
Compound: 3,4-Dicyanofuroxan
SMILES: O1[N+]([O-])=C(C(=N1)C#N)C#N
Compound: MTK-7
SMILES: S(C1=C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)C(=O)C=2C(C1=O)=CC=CC2)C
Compound: 5-Deoxy-7-methylbostrycoidin
SMILES: O(C1=C(C(O)=C2C(C(=O)C3=C(C2=O)C=NC(=C3)C)=C1)C)C
Compound: Phthalyltyrosine
SMILES: O=C1N(C(CC2=CC=C(O)C=C2)C(O)=O)C(=O)C=3C1=CC=CC3
Compound: Cladoacetal B
SMILES: O1[C@@]2([C@@H](O[C@]1(C3=C(C=C2)C=CC=C3O)[H])C)[H]
Compound: Trans-9-hydroxy-3-methyl-8-oxo-dodec-trans-6-en-4-olide
SMILES: O1[C@H]([C@@H](CC1=O)C)C/C=C/C(=O)C(O)CCC
Compound: hexamethylcyclotrisiloxane
SMILES: [Si]1(O[Si](O[Si](O1)(C)C)(C)C)(C)C
Compound: 1,2-Dithiocane-3,8-diol
SMILES: S1SC(O)CCCCC1O
Compound: Prunustatin A
SMILES: O1C(C(CC)C)C(OC(C(NC(=O)C2=C(O)C(NC=O)=CC=C2)C(OC(C(OC(C(=O)C(C1=O)(C)C)CC3=CC=CC=C3)=O)C)=O)C)=O
Compound: 1,3-dichloropropan-2-ol
SMILES: OC(CCl)CCl
Compound: 1,2,5,6-Tetrabromohexane
SMILES: BrC(CCC(Br)CBr)CBr
Compound: 1H-1,2,4-triazolo[4,3-b][1,2,4]triazole-3,6-diamine
SMILES: N12NC(=NC1=NN=C2N)N
Compound: (3-Methyl-3-oxetanyl)methyl 4-methylbenzenesulfonate
SMILES: S(OCC1(COC1)C)(=O)(=O)C2=CC=C(C=C2)C
Compound: 253MC0P0YV
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)COCC(O)CO
Compound: N4-(5-Fluoro-4-imino-3,4-dihydroquinazolin-3-yl)isonicotinamide
SMILES: FC=1C2=C(N=CN(NC(=O)C3=CC=NC=C3)C2=N)C=CC1
Compound: Ethyl 4-[(Z)-(2,5-dinitrophenoxy)-NNO-azoxy]-1-piperazinecarboxylate
SMILES: O(C(=O)N1CCN(\[N+](\[O-])=N\OC2=C([N+]([O-])=O)C=CC([N+]([O-])=O)=C2)CC1)CC
Compound: Hexadec-10-en-2-one
SMILES: O=C(CCCCCCC/C=C\CCCCC)C
Compound: Itatartaric acid
SMILES: O[C@](CC(O)=O)(CO)C(O)=O
Compound: Echinosporin
SMILES: O1[C@@]2(OC(=C[C@]3([C@]2(C=C[C@@]3(O)C1=O)[H])[H])C(=O)N)[H]
Compound: Methyl 2,3,4-tri-O-acetyl-alpha-D-glucopyranuronate
SMILES: O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1O)C(OC)=O
Compound: NCGC00385962-01
SMILES: OC1CCCCC=CC=CCC(OC(=O)C=CC1)C
Compound: Trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILES: O(C(=O)C1=C2N(C(=C1C(OC)=O)C(OC)=O)C=CC=3C2=CC=CC3)C
Compound: 2-Methyl-1-(2-naphthyl)-2-propanamine
SMILES: NC(CC1=CC=2C(C=C1)=CC=CC2)(C)C
Compound: 3-butene-1,2,3-tricarboxylic acid
SMILES: OC(=O)C(CC(O)=O)C(C(O)=O)=C
Compound: Glyceryl Ricinoleate
SMILES: O[C@H](CCCCCC)C/C=C\CCCCCCCC(OCC(O)CO)=O
Compound: Cyclo[N-(Lys-Phe)-Orn-Val]
SMILES: O=C1N([C@H](CCCN)C(=O)N[C@H]1C(C)C)C(=O)C(NC(=O)C(N)CCCCN)CC2=CC=CC=C2
Compound: Lysol
SMILES: OC[C@@H](N)CCCCN
Compound: Cortistatin L
SMILES: O1[C@@]23[C@]4([C@@]([C@H](CC4)C5=CC6=C(C=C5)C=CN=C6)(CCC2=CC=7[C@@]1(CC3)C[C@H](N(C)C)[C@@H](O)C7)C)[H]
Compound: 5-Nitro-2-thiazolecarboxaldehyde
SMILES: S1C([N+]([O-])=O)=CN=C1C=O
Compound: Bezerramycin B
SMILES: O1C=2C(=NC3=C1C=CC(=C3)CO)C(=C(NC(=O)C)C(=O)C2)C(O)=O
Compound: 2-[2-(Dimethoxyamino)-2-propanyl]-1,3-propanediol
SMILES: O(N(OC)C(C(CO)CO)(C)C)C
Compound: Farneside B
SMILES: O1[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@H](O)[C@H]1COC\C=C(\CCC(O)C(O)(CCC=C(C)C)C)/C
Compound: 2-Acetamido-1,3,4,6-tetra-O-acetyl-2-deoxyhexopyranose
SMILES: O1C(C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C)COC(=O)C
Compound: Bis(2-ethylhexyl) 2-butenedioate
SMILES: O(CC(CCCC)CC)C(=O)C=CC(OCC(CCCC)CC)=O
Compound: 1-(2-Pyrrolidinylmethyl)pyrrolidine
SMILES: N1(CC2NCCC2)CCCC1
Compound: Valinoctin B
SMILES: O[C@@H]([C@H](N)CCC(CC)C)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: 1-Bromo-2,4,5-trifluorobenzene
SMILES: BrC1=C(F)C=C(F)C(F)=C1
Compound: 1-S-Hexyl-1-thiopentitol
SMILES: S(CC(O)C(O)C(O)CO)CCCCCC
Compound: 1,3,5-Norcaratriene
SMILES: C1C=2C1=CC=CC2
Compound: 1,4-Bis[pentachloroallyl]-2,5-dichlorobenzene
SMILES: ClC(Cl)(C1=C(Cl)C=C(C(Cl)(Cl)C(Cl)=C(Cl)Cl)C(Cl)=C1)C(Cl)=C(Cl)Cl
Compound: 1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine
SMILES: [O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O
Compound: 1,3-Dinitroso-2-imidazolidinone
SMILES: O=C1N(N=O)CCN1N=O
Compound: 2-({3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl}amino)-2-deoxyhexopyranose
SMILES: IC=1C(C(=O)NC2C(O)C(O)C(OC2O)CO)=C(I)C(NC(=O)C)=C(I)C1N(C)C(=O)C
Compound: Pestalotiopamide A
SMILES: O(CC/C(/C)=C/C(=O)N)C(=O)C
Compound: Lansai D
SMILES: O=C\1N(/C(=C/C(C)C)/C(=O)N/C1=C/C2=CC=CC=C2)C
Compound: Pestarhamnose B
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C(O)=C(C(=C2)C)C)C)C
Compound: [epoxyAdda5]MC-LR
SMILES: O1C(C1(C)/C=C/[C@@H]2NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C)=C)C)CC(C)C)C(O)=O)C)CCCN=C(N)N)[C@@H]([C@@H](OC)CC3=CC=CC=C3)C
Compound: 1,8,15,22-Tetraazacyclooctacosane-2,9,16,23-tetrone
SMILES: O=C1NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCC1
Compound: 2-Phosphinobenzenethiol
SMILES: SC=1C(P)=CC=CC1
Compound: 1-Methylamino-1-(3,4-Methylenedioxyphenyl)Propane
SMILES: O1C=2C=C(C(NC)CC)C=CC2OC1
Compound: Pestalpolyol E
SMILES: O[C@@H]([C@H](\C=C(\[C@@H](O)[C@H](C(=O)CC)C)/C)C)/C(=C/[C@@H]([C@H](O)/C(/C)=C/C)C)/C
Compound: 1,3-dinitroglycerol
SMILES: OC(CO[N+]([O-])=O)CO[N+]([O-])=O
Compound: Crystal violet lactone
SMILES: O1C(C2=C(C1=O)C=C(N(C)C)C=C2)(C3=CC=C(N(C)C)C=C3)C4=CC=C(N(C)C)C=C4
Compound: Alloaureothin
SMILES: O1[C@](C/C(/C1)=C/C(=C\C2=CC=C([N+]([O-])=O)C=C2)/C)(C=3OC(OC)=C(C(=O)C3C)C)[H]
Compound: 3-allyl-5-methyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
SMILES: S1C2=C(N(CC=C)C1=S)N=C(NC2=O)C
Compound: Amichalasine A
SMILES: O1C2C34C5(OC6C2C(C1C3=C(C(=O)C5(O)C7C4C(=O)C89C(C(NC8=O)CC(C)C)C(C(=CC9C=C(CCC(=O)C7=O)C)C)C)C)C(=O)C%10%11C(C(NC%10=O)CC(C)C)C(C(=CC%11C=C(CCC6O)C)C)C)O
Compound: Neoansamycin C
SMILES: O1[C@@]23[C@@]4([C@@]5([C@@](NC(=O)[C@H]5CCCC)(C2)C(=O)C6=C3C(C1=C(CCC[C@H](OC)C4=O)CC)=C(O)C=C6)[H])C
Compound: Antifungal macrolide
SMILES: O1[C@@]2(CC[C@]1(C(C(O[C@H](C[C@]3(O[C@](CC3)([C@H](C(O[C@@H](C2)CC)=O)C)[H])[H])CC)=O)C)[H])[H]
Compound: Deoxyvalidamine
SMILES: O[C@@H]1[C@H](C[C@H](N)[C@H](O)C1)CO
Compound: Conocenol D
SMILES: O1[C@]2([C@@H]([C@]3(C(CC(C3)(C)C)=C([C@](C2)([C@@H]1OC)[H])CO)[H])C)[H]
Compound: 3,6,9,12,15,18-Hexaoxadotriacontan-1-ol
SMILES: O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO
Compound: Ficiolide J
SMILES: O[C@@H](CC[C@H](O)/C=C/C(OC(CC(O)=O)C)=O)C
Compound: 2-Nitro-5-thiocyanatobenzoate
SMILES: S(C1=CC(=C([N+]([O-])=O)C=C1)C([O-])=O)C#N
Compound: PL1B
SMILES: P(OC[C@H](O)CO)(OCCNC(=O)C)(O)=O
Compound: 1,4-Pentadiyn-3-one
SMILES: O=C(C#C)C#C
Compound: 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid
SMILES: O=C1N(CC2=CC(=CC=C2)C(O)=O)C(=O)C=3C1=CC=CC3
Compound: 1-(Diisopropylphosphoryl)-N,N-dimethylmethanamine
SMILES: P(=O)(C(C)C)(C(C)C)CN(C)C
Compound: L-beta-(3-hydroxyureido)-alanine
SMILES: OC(=O)[C@@H](N)CNC(=O)NO
Compound: 3-O-Ethylascorbic acid
SMILES: O1[C@]([C@@H](O)CO)(C(OCC)=C(O)C1=O)[H]
Compound: 3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole
SMILES: ClC=1C=C(C=2N=C(NN2)C3=CC=CC=C3)C=CC1
Compound: Hesseltin F
SMILES: O[C@]12[C@@]([C@@]3([C@](OC=4OC(=CC(=O)C4[C@@H]3O)/C=C/C=C/C)(CC1)C)[H])(CCC(=O)C2(C)C)C
Compound: Hoslundal
SMILES: O1C=2C(=C(O)C(=C(OC)C2)CC=O)C(=O)C=C1C3=CC=CC=C3
Compound: PAPA NONOate
SMILES: [O-]/[N+](/N(CCCN)CCC)=N\O
Compound: Desmodol
SMILES: O1C(C=CC2=C1C(=C(O)C3=C2OC(=CC3=O)C4=CC(O)=C(O)C=C4)C)(C)C
Compound: 2,2-Dichloropropanoate
SMILES: ClC(Cl)(C)C([O-])=O
Compound: His-leu-asp-ile-ile-trp
SMILES: O=C(N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC=3NC=NC3)CC(C)C)CC(O)=O)[C@H](CC)C
Compound: 28-Methylspirosolan-3-ol
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(CC(CC6)C)C)C
Compound: Tartrolon A
SMILES: O1[C@]2(O)[C@@H](CC[C@]1(C(C(=O)CC(O)CCC=CC=CCCC(OC(=O)C(O)[C@@]3(O[C@@](CC[C@H]3C)(C(C(=O)CC(O)CCC=CC=CCCC(OC(=O)C2O)C)C)[H])O)C)C)[H])C
Compound: N,N-Dimethylformamide dicyclohexyl acetal
SMILES: O(C1CCCCC1)C(OC2CCCCC2)N(C)C
Compound: Bromo[(6-bromo-1,3-benzodioxol-5-yl)methyl]triphenylphosphorane
SMILES: BrP(CC1=CC=2OCOC2C=C1Br)(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 3-o-methyl-l-xylose
SMILES: O([C@H]([C@@H](O)CO)[C@H](O)C=O)C
Compound: Herqueioxazole
SMILES: O1[C@H](C([C@]2(O)C1=C3C4=C(C2=O)C(=O)C=5N=C(OC5C4=C(O)C=C3C)C)(C)C)C
Compound: Dibutyl ethylmalonate
SMILES: O(C(=O)C(CC)C(OCCCC)=O)CCCC
Compound: 12H-Benzo[b]thioxanthen-12-one
SMILES: S1C=2C(=CC=3C(C2)=CC=CC3)C(=O)C=4C1=CC=CC4
Compound: Bacillamidin G
SMILES: O=C(N)CCCCCCCCCCCCC(CC)C
Compound: 5-demethoxyfumagillol
SMILES: O1[C@]([C@@]2([C@]3(OC3)CC[C@@H](O)C2)[H])([C@H]1CC=C(C)C)C
Compound: Butylone
SMILES: O1C=2C=C(C(=O)C(NC)CC)C=CC2OC1
Compound: Trichloro(chloromethyl)silane
SMILES: Cl[Si](Cl)(Cl)CCl
Compound: Chloromethanesulfonyl-dichloromethanesulfonyl chloride
SMILES: ClC(Cl)(S(=O)(=O)CCl)S(Cl)(=O)=O
Compound: Methyl 3-[3,5-diacetoxy-2-(3,8-diacetoxyoctyl)cyclopentyl]propanoate
SMILES: O(C1C(C(C(OC(=O)C)C1)CCC(OC)=O)CCC(OC(=O)C)CCCCCOC(=O)C)C(=O)C
Compound: Diethyl [(3-ethoxy-3-oxopropanoyl)amino]malonate
SMILES: O(C(=O)C(NC(=O)CC(OCC)=O)C(OCC)=O)CC
Compound: Elaiomycin D
SMILES: O[C@H]([C@@H](/N=[N+](\[O-])/C=C/CCCCC(=O)C)COC)C
Compound: 4a,6,7,8a-Tetrahydro[1,3]dithiolo[5,6][1,4]dithiino[2,3-b][1,4]dioxine-2-thione
SMILES: S1C2OCCOC2SC=3SC(SC13)=S
Compound: Ochrindole D
SMILES: OC=1C(=C(C=2C=3C(NC2)=CC=CC3)C(=O)C(=O)C1C=4C=5C(NC4)=CC=CC5)CC=C(C)C
Compound: Desmethyl Nefopam
SMILES: O1C(C=2C(CNCC1)=CC=CC2)C3=CC=CC=C3
Compound: 3-dechloro-3-brominapyradiomycin A1
SMILES: Br[C@H]1C(O[C@@]2([C@](Cl)(C1)C(=O)C3=C(C2=O)C=C(O)C=C3O)CC=C(CCC=C(C)C)C)(C)C
Compound: 4-Pentylphenylacetylene
SMILES: C(CCC)CC1=CC=C(C=C1)C#C
Compound: Hynapene A
SMILES: OC1(C2C(C(O)C(O)C1C)CC(CC2C)C)/C=C/C=C/C(O)=O
Compound: 1-Decylimidazole
SMILES: N1(CCCCCCCCCC)C=CN=C1
Compound: Boc-L-Pro(4-oxo)
SMILES: O(C(C)(C)C)C(=O)N1[C@@H](CC(=O)C1)C(O)=O
Compound: 6-Chloro-3-methyluracil
SMILES: ClC=1NC(=O)N(C(=O)C1)C
Compound: 6-(Oxomethylene)-2,4-cyclohexadien-1-one
SMILES: O=C1C(C=CC=C1)=C=O
Compound: 1-(a-ribofuranosyl)-lumichrome
SMILES: O1[C@H](N2C3=NC4=C(N=C3C(=O)NC2=O)C=C(C(=C4)C)C)[C@H](O)[C@H](O)[C@H]1CO
Compound: (5xi,6alpha,7alpha,9xi,16xi)-16-(beta-D-Glucopyranosyloxy)-6,7,17-trihydroxykauran-19-oic acid
SMILES: O(C1(C2CC3(C([C@@]4(C(C(O)[C@H]3O)[C@@](CCC4)(C)C(O)=O)C)CC2)C1)CO)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: 3-Vinyl-7-oxabicyclo[4.1.0]heptane
SMILES: O1C2C1CCC(C2)C=C