MonarchInit/C3PO huggingface dataset:
Compound: 7-epi-cylindrospermopsin zwitterion
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3([N+]1=C(N[C@](C2)([C@@H](C4=CC(NC(N4)=O)=O)O)[H])NC3)[H])C)OS([O-])(=O)=O)[H]
Compound: 35-aminobacteriohopane-32,33,34-triol
SMILES: C1C2C(CCC[C@@]2(C3[C@@](C1)([C@]4(C(CC3)[C@]5(CCC(C5CC4)C(C)CC[C@H]([C@H]([C@H](CN)O)O)O)C)C)C)C)(C)C
Compound: N-(2-hydroxy-tetracosanoyl)-hexadecasphing-4-enine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)([H])CO
Compound: PC(18:1(6Z)/0:0)
SMILES: [C@](COC(=O)CCCC/C=C\CCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(12:0/20:1(11Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(O-8:0/O-8:0)
SMILES: [C@](COCCCCCCCC)(OCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(18:1(5Z)/18:1(5Z))
SMILES: [C@](COC(=O)CCC/C=C\CCCCCCCCCCCC)(OC(=O)CCC/C=C\CCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PE(19:0/18:3(9Z,12Z,15Z))
SMILES: [C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-octanoylanthranilate
SMILES: C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O
Compound: 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILES: O1C2=C(C(O)=CC(=C2)CCCCC)C3C=C(C)CCC3C1(C)C
Compound: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: OC1CC2C(C3C(C4C(C(C(CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
Compound: N,4-dimethyl-N-nitrosobenzenesulfonamide
SMILES: S(=O)(=O)(N(N=O)C)C1=CC=C(C)C=C1
Compound: N,N-bis(2-hydroxyethyl)dodecanamide
SMILES: O=C(N(CCO)CCO)CCCCCCCCCCC
Compound: gamma-dodecalactone
SMILES: CCCCCCCCC1CCC(=O)O1
Compound: tris(1-chloropropan-2-yl) phosphate
SMILES: ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C
Compound: tris(1,3-dichloropropan-2-yl) phosphate
SMILES: ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl
Compound: 3-methyl-2-pentylcyclopent-2-en-1-one
SMILES: O=C1C(=C(C)CC1)CCCCC
Compound: 6,7-dimethoxy-4-methylchromen-2-one
SMILES: O=C1OC2=C(C=C(OC)C(=C2)OC)C(=C1)C
Compound: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
SMILES: O1[C@H](CN(CC(CC2=CC=C(C(C)(C)C)C=C2)C)C[C@H]1C)C
Compound: butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate
SMILES: O=C(OC(CC)C)N1C(CCCC1)CCO
Compound: (3-hexadecoxy-2-hydroxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILES: P(=O)(OCC(O)(COCCCCCCCCCCCCCCCC)C)(OCC[N+](C)(C)C)[O-]
Compound: 1-(carboxymethyl)cyclohexane-1-carboxylic acid
SMILES: O=C(O)C1(CCCCC1)CC(=O)O
Compound: (E)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/C1=CC=C(OC)C=C1
Compound: 1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
SMILES: OC1C2(C(CCC=C(C)C)(C)C(C1)CC2)C
Compound: (3R,5R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILES: O[C@H]1C[C@@H]2C(C3C(C4C([C@@H](O)CC4)(C)CC3)CC2)(C)CC1
Compound: 3beta-stigmastan-3-ol
SMILES: O[C@@H]1CC2C(C3C(C4C(C(C(CCC(C(C)C)CC)C)CC4)(C)CC3)CC2)(C)CC1
Compound: (3S,5R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]1C[C@@H]2C(C3C(C4C(C(C(CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
Compound: (3R,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@H]1C[C@H]2C(C3C(C4C(C(C(CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
Compound: (3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]1CC2=CCC3C4C(C(C(CCCC(C)C)C)CC4)(C)CCC3C2(C)CC1
Compound: (3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]1C[C@H]2C(C3C(C4C(C(C(CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
Compound: 3-iodoprop-1-ynyl N-butylcarbamate
SMILES: ICC#COC(=O)NCCCC
Compound: 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILES: O=C1C2=C(C=CC(=C2)C(C)C)C3(CCCC(C3C1)(C(=O)O)C)C
Compound: 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1C2=C(O[C@@H](C1)C3=CC=CC=C3)C(=C(O)C=C2O)C/C=C(/CCC=C(C)C)\C
Compound: 2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid
SMILES: O=C(O)C(C1OC(CC(O)C)CC1)C
Compound: 2-(cyclohexen-1-yl)-2-(4-methoxyphenyl)acetic acid
SMILES: O=C(O)[C@H](C1=CC=C(OC)C=C1)C2=CCCCC2
Compound: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
SMILES: O=C(C[C@H](O)CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1
Compound: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: O=C1C2=C(O)C(=C(O)C=C2O[C@@H](C1)C3=CC=C(OC)C=C3)CC=C(C)C
Compound: 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
SMILES: O=C1C2=C(OC=C1C3=CC(=C(O)C=C3)CC=C(C)C)C(=C(O)C=C2O)CC=C(C)C
Compound: 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES: O=C(C1=C(O)C(=C(O)C=C1)CC=C(C)C)CCC2=CC=C(O)C=C2
Compound: [3-hydroxy-1-[3-hydroxy-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate
SMILES: O=C(OC(CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO)CCCCC)CC(O)CC(OC(=O)CC(O)CC(O)CCCCC)CCCCC
Compound: Penialidin F
SMILES: O=C1C2=C(OC3=C1CO[C@@](C3)(O)C)C=C(O)C(=C2)O
Compound: [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
SMILES: O=C(OC1C=C(C(O)(CO)C2(C1C(CCC2O)(C)C)C)CO)CCCCC
Compound: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES: O=C(OC)C1=CO[C@@H](OC2OC(C(O)C(C2O)O)COC3OC(C(O)C(C3O)O)CO)\C(\[C@@H]1CC(=O)OCCC4=CC=C(O)C=C4)=C/C
Compound: [1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILES: O=C1C(=CC2C1CC(=CC3C2(O)C(C(O)C4(C3C4(C)C)OC(=O)C)C)CO)C
Compound: (E)-6-hydroxyoctadec-4-enoic acid
SMILES: O=C(O)CC/C=C/[C@@H](O)CCCCCCCCCCCC
Compound: [3,4,5-trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C1C=C(C(CCC(OC2OC(C(O)C(C2O)O)COC(=O)C3=CC(O)=C(O)C(=C3)O)C)C(C1)(C)C)C
Compound: ethyl 2-[4-(1-adamantyl)phenoxy]propanoate
SMILES: O=C(OCC)[C@@H](OC1=CC=C(C23CC4CC(C2)CC(C3)C4)C=C1)C
Compound: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid
SMILES: O=C(O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C
Compound: 5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one
SMILES: O=C1OC2CC(O)(C3CCC(C3CC2=C1C)(O)C)C
Compound: methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate
SMILES: O=C(OC)C(NC(=O)C(O)C)C(C)C
Compound: 3-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]pentanedioic acid
SMILES: O=C(OC1C2(C(C)(C)C(C1)CC2)C)C(O)(CC(=O)O)CC(=O)O
Compound: (5R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1C[C@@H]2C(C3C(C4C(C(C(CCCC(C)C)C)CC4)(C)CC3)CC2)(C)CC1
Compound: 8-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILES: O=C(O)C1=CC2(O)CC(C)(C)CC32C1CCC3C
Compound: 8'-amino-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,6-dihydrofuro[2,3-e]isoindole]-2,4'-diol
SMILES: O1C2=C3C(=NCC3=CC(=C2CC14C5(C(C(C(O)CC5)(C)C)CCC4C)C)O)N
Compound: neopentyl glycol
SMILES: OCC(CO)(C)C
Compound: 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine
SMILES: N1C2=C(C=3NC(C(=C4N=C(C(=C5N=C(C(=C1C=C2)C6=CC=NC=C6)C=C5)C7=CC=NC=C7)C=C4)C8=CC=NC=C8)=CC3)C9=CC=NC=C9
Compound: (13E)-octadecenoic acid
SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O
Compound: Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin(3-)
SMILES: C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC(=C4)[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O)=O)=O)[H])=O)[H])=O
Compound: Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin(3-)
SMILES: C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC=C4)=O)=O)[H])=O)[H])=O
Compound: Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}(4-)
SMILES: C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(O3)OC7=C(C=C(C=C7O4)[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C9=C(C(=CC(=C9)[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O5)O6)=O)CO1)=O
Compound: Fe(III)-{di[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate}(4-)
SMILES: C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(OC=7C(=C(C=CC7)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C8=C(C(=CC(=C8)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O4)O5)=O)CO1)O6)O3)=O
Compound: Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate}(2-)
SMILES: OC[C@H]1C(OC[C@@H](C([O-])=O)NC(=O)C=2C3=C(C=C(C2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[Fe-]5(OC6=C(C(=O)N1)C=CC=C6O5)O3)=O
Compound: Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2(2-)
SMILES: OC[C@H]1C(OC[C@@H](C([O-])=O)NC(=O)C2=C3C(=CC(=C2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[Fe-]5(OC6=C(C=C(C=C6O5)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)N1)O3)=O
Compound: Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate]
SMILES: OC[C@@H](C([O-])=O)NC(=O)C1=C2C(=CC(=C1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[Fe+]O2
Compound: N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate
SMILES: OC[C@@H](C([O-])=O)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Compound: valerianol
SMILES: [C@H]1(CCC=C2[C@]1(C[C@@H](CC2)C(O)(C)C)C)C
Compound: (R)-bopindolol
SMILES: C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C
Compound: (S)-bopindolol
SMILES: C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C
Compound: 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate
SMILES: C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C
Compound: (Z)-2-methylureidoacrylate
SMILES: N(C(N)=O)/C=C(\C([O-])=O)/C
Compound: N(1)-(5-phospho-beta-D-ribosyl)glycinamide(1-)
SMILES: O(P(=O)([O-])[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)NC(=O)C[NH3+]
Compound: (9S),10-epoxy-(10,12Z)-octadecadienoic acid
SMILES: C(O)(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1
Compound: isophthalyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC(=C4)C([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Captan SO3
SMILES: C12CC=CCC1C(N=C2OS(=O)(O)=O)=O
Compound: Captan GlcA
SMILES: C12CC=CCC1C(N=C2OC3OC(C(C(C3O)O)O)C(=O)C)=O
Compound: 3,5,6-trichloro-2-pyridinol
SMILES: C=1(N=C(C(=CC1Cl)Cl)Cl)O
Compound: Boscalid Glc ac a and b
SMILES: C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)OC3C(C(C(C(O3)C)O)O)C(=O)O)C4=CC=C(C=C4)Cl)=O
Compound: Mercapturic conjugation of Boscalid
SMILES: C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)SCC(NC(=O)C)C(=O)O)C3=CC=C(C=C3)Cl)=O
Compound: 3-(methylthio)propionic acid
SMILES: CSCCC(O)=O
Compound: cyclic di-UMP(2-)
SMILES: [C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O
Compound: 3',3'-cUAMP(2-)
SMILES: [C@H]1(O[C@H]2[C@H]([C@H]1O)OP([O-])(OC[C@H]3O[C@@H](N4C=CC(NC4=O)=O)[C@@H]([C@@H]3OP([O-])(=O)OC2)O)=O)N5C=NC6=C5N=CN=C6N
Compound: cyclic AMP-AMP-GMP(3-)
SMILES: [C@@H]1(N2C3=C(C(=O)NC(=N3)N)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP(=O)(OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)[O-])O
Compound: 3','3-cyclic CMP-UMP(2-)
SMILES: [C@@H]1(N2C(N=C(C=C2)N)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O
Compound: L-Cys-Gly disulfide dizwitterion
SMILES: [O-]C(CNC([C@H](CSSC[C@@H](C(NCC(=O)[O-])=O)[NH3+])[NH3+])=O)=O
Compound: 4-[(E)-{amino[(3-methylbut-2-en-1-yl)amino]methylidene}amino]butanoic acid
SMILES: C(\N)(/NCC=C(C)C)=N\CCCC(O)=O
Compound: nepetaside
SMILES: C[C@H]1COC([C@@]2([C@@H](C)[C@@H](C[C@]12[H])O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[H])=O
Compound: N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide
SMILES: S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O
Compound: ravuconazole
SMILES: C=1C(=C(C=C(C1)F)F)[C@@]([C@@H](C)C2=NC(=CS2)C=3C=CC(=CC3)C#N)(O)CN4C=NC=N4
Compound: N-[12-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-ceramide
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO)\C=C\CCCCCCCCCCCCC
Compound: 1-(4-chlorophenyl)-3-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea
SMILES: C=1(C=CC(=CC1)NC(NC=2C=CC=C(C2)C3=NC=4C(O3)=CC=C(C4)C)=S)Cl
Compound: 4-chloro-L-lysine
SMILES: C(=O)([C@@H](N)CC(CCN)Cl)O
Compound: 4-chloro-L-lysine zwitterion
SMILES: C(=O)([C@@H]([NH3+])CC(CCN)Cl)[O-]
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/30:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/16:0(2OH[R]))
SMILES: CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/18:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/20:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/22:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/24:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/26:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/28:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/30:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/29:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/17:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/19:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/21:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/23:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/25:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/27:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: Cer(d16:1(4E)(1OH,3OH)(15Me)/29:0(2OH[R]))
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Compound: 3-methylhexane
SMILES: C(CCC)(CC)C
Compound: 2,3,3-trimethylpentane
SMILES: CC(C(CC)(C)C)C
Compound: 3,3-dimethyloctane
SMILES: CCCCCC(CC)(C)C
Compound: (E)-dec-3-en-2-ol
SMILES: OC(\C=C\CCCCCC)C
Compound: 1-chlorobutan-2-ol
SMILES: ClCC(CC)O
Compound: 1,2,3-trichloro-2-methylpropane
SMILES: ClCC(CCl)(Cl)C
Compound: 4-ethenyl-1,2-dimethylbenzene
SMILES: C1(=C(C=CC(=C1)C=C)C)C
Compound: 1,1,3,3-tetrachloro-2-methylpropane
SMILES: ClC(Cl)C(C(Cl)Cl)C
Compound: 4-methylpent-3-enoic acid
SMILES: OC(=O)CC=C(C)C
Compound: 1,2,3,4-tetrachlorobutane
SMILES: ClC(C(Cl)CCl)CCl
Compound: decane-1,2-diol
SMILES: OC(CCCCCCCC)CO
Compound: 2,5-di-tert-butylphenol
SMILES: C1=C(C(=CC=C1C(C)(C)C)C(C)(C)C)O
Compound: Se-methyl-L-selenomethionine(1+)
SMILES: C([C@H](CC[Se+](C)C)[NH3+])([O-])=O
Compound: butafenacil
SMILES: C=1C(N(C(N(C1C(F)(F)F)C)=O)C=2C=C(C(=CC2)Cl)C(=O)OC(C(OCC=C)=O)(C)C)=O
Compound: N-lauroyl-heptadecasphingosine-1-phosphoethanolamine zwitterion
SMILES: C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]
Compound: N-lauroyl-heptadecasphingosine-1,3-cyclophosphate(1-)
SMILES: C(CCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]
Compound: 1-octanoyl-sn-glycero-3-phosphocholine zwitterion
SMILES: P(OC[C@@H](COC(CCCCCCC)=O)O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: (Z)-2-methylureidoacrylic acid
SMILES: N(C(N)=O)/C=C(\C(O)=O)/C
Compound: 1,3,8-trihydroxy-4-methyl-2,7-diprenylxanthone
SMILES: O1C2=C(C(O)=C(C(O)=C2C)CC=C(C)C)C(=O)C3=C1C=CC(=C3O)CC=C(C)C
Compound: thalicpureine
SMILES: O(C1=C2C(=C(CCNC)C(OC)=C1OC)C=CC=3C2=CC(OC)=C(OC)C3)C
Compound: ethyl vanillin isobutyrate
SMILES: O(C(=O)C(C)C)C1=C(OCC)C=C(C=C1)C([H])=O
Compound: hydrojuglone glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3C(C=CC2)=C(O)C=CC3O)CO
Compound: N,N'-[disulfanediyldi(ethane-2,1-diyl)]bis[2-(1H-indol-3-yl)ethan-1-amine]
SMILES: C=1C2=C(C=CC1)C(=CN2)CCNCCSSCCNCCC3=CNC=4C3=CC=CC4
Compound: 2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
SMILES: C=1(C(=CC=CC1)CNC(CNCC(O)C=2C(=CC=CC2)Cl)=O)F
Compound: (4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILES: OC1CN(CC=2C1=CC=CC2)C(=O)C=3C=C(CCC(C)(C)O)C=CC3
Compound: N-pyrazin-2-yl-N(2)-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}glycinamide
SMILES: C=1N=C(C=NC1)NC(CNC(C=2C=CC=CC2N3C=CC=N3)C)=O
Compound: 1-octanoyl-sn-glycero-2,3-cyclic-phosphate(1-)
SMILES: [C@H]1(COC(=O)CCCCCCC)OP(OC1)(=O)[O-]
Compound: N-acetyl-L-tryptophanate
SMILES: [C@H](C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1
Compound: N-acetyl-D-phenylalaninate
SMILES: C([C@@H](CC1=CC=CC=C1)NC(=O)C)(=O)[O-]
Compound: N-acetyl-L-glutaminate
SMILES: [O-]C(=O)[C@@H](NC(=O)C)CCC(=O)N
Compound: N-acetyl-D-glutaminate
SMILES: [O-]C(=O)[C@H](NC(=O)C)CCC(=O)N
Compound: 1-myristoyl-sn-glycero-2,3-cyclic-phosphate(1-)
SMILES: [C@H]1(COC(=O)CCCCCCCCCCCCC)OP(OC1)(=O)[O-]
Compound: N-hexanoyl-sphingosine-1,3-cyclophosphate(1-)
SMILES: C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCC)COP(=O)(O1)[O-]
Compound: N-lauroyl-sphingosine-1,3-cyclophosphate(1-)
SMILES: C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]
Compound: 3-hydroxy-3-methylhexanoic acid
SMILES: CCCC(CC(O)=O)(C)O
Compound: 2,6-dimethylheptanoic acid
SMILES: OC(=O)C(CCCC(C)C)C
Compound: 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion
SMILES: O[C@H](CO)COP(=O)([O-])OCC[NH3+]
Compound: 1-palmitoyl-sn-glycero-2,3-cyclic-phosphate(1-)
SMILES: [C@H]1(COC(=O)CCCCCCCCCCCCCCC)OP(OC1)(=O)[O-]
Compound: (R)-triaziflam
SMILES: C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C
Compound: (S)-triaziflam
SMILES: C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C
Compound: N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES: C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C
Compound: (R,R)-chrysanthemol
SMILES: C1([C@@H]([C@H]1C=C(C)C)CO)(C)C
Compound: (R,R)-chrysanthemal
SMILES: C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C
Compound: 3-(phosphoacetamido)-L-alanine
SMILES: N[C@@H](CNC(=O)COP(O)(O)=O)C(O)=O
Compound: (R,R)-chrysanthemate
SMILES: C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C
Compound: manganese dihydroxide
SMILES: [OH-].[OH-].[Mn+2]
Compound: N-octanoylanthranilic acid
SMILES: C=1(C=CC=CC1NC(CCCCCCC)=O)C(O)=O
Compound: beta-alanyl-L-lysine zwitterion
SMILES: C(=O)(CCN)N[C@@H](CCCCN)C(=O)[O-].[H+]
Compound: 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole
SMILES: N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl
Compound: dihydroartemisinate
SMILES: [C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C([O-])=O)[H])[H])C)[H]
Compound: (E)-non-2-enoate
SMILES: CCCCCC/C=C/C(=O)[O-]
Compound: (E)-non-2-enoic acid
SMILES: CCCCCC/C=C/C(=O)O
Compound: (-)-antofine
SMILES: C=1C2=C(C=C(C1OC)OC)C=3C=C(C=CC3C4=C2C[C@]5(CCCN5C4)[H])OC
Compound: (E)-hept-2-enal
SMILES: CCCC/C=C/C=O
Compound: (E)-hept-2-enoate
SMILES: CCCC/C=C/C(=O)[O-]
Compound: (S)-citronellate
SMILES: [C@H](CCC=C(C)C)(CC([O-])=O)C
Compound: (R)-lavandulyl diphosphate(3-)
SMILES: C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C
Compound: (R,R)-chrysanthemoyl-CoA(4-)
SMILES: C1([C@@H]([C@H]1C=C(C)C)C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)(C)C
Compound: (Z,S)-jasmolone
SMILES: C=1(C(C[C@H](O)C1C)=O)C/C=C\CC
Compound: (Z,S)-cinerolone
SMILES: C=1(C(C[C@H](O)C1C)=O)C/C=C\C
Compound: (1R,3R)-pyrethroyl-CoA(4-)
SMILES: C1([C@@H]([C@H]1/C=C(/C(OC)=O)\C)C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)(C)C
Compound: gibberellin A53(2-)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C)CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A44 (2-) (diacid form)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(CO)CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A15(2-) (diacid form)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(CO)CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A24(2-)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C=O)CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A17(2-)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A25(2-)
SMILES: [C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]
Compound: gibberellin A14 aldehyde(1-)
SMILES: [C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C=O)[H])(C)C(=O)[O-])O)C
Compound: gibberellin A14(2-)
SMILES: [C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C(=O)[O-])[H])(C)C(=O)[O-])O)C
Compound: 1,3-dihydroxybutan-2-one
SMILES: OCC(C(O)C)=O
Compound: P(1),P(2)-bis(5'-adenosyl) diphosphate(2-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])(=O)OP([O-])(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(=NC=NC34)N)=O)O)O)N5C=NC=6C(=NC=NC56)N
Compound: (2S)-homocitric acid
SMILES: C([C@@](CCC(=O)O)(C(=O)O)O)C(=O)O
Compound: (2R,6S,10S)-2,6,10,14-pristanic acid
SMILES: C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O
Compound: Ala-Gly-Ala-Gly
SMILES: C(=O)([C@@H](N)C)NCC(=O)N[C@H](C(=O)NCC(=O)O)C
Compound: (12E)-9-hydroxy-10-oxo-12-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC
Compound: TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](OC(=O)CCCCCCCCCCCCC)([H])COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: C([C@@](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)([H])COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: C([C@@](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholest-23-en-26-oic acid
SMILES: C1[C@@H](O)C[C@]2([C@@](C1)(C)[C@]3(C[C@@H]([C@]4([C@]([C@]3([H])[C@@H](C2)O)(CC[C@]4([H])[C@@H](CCCC(C(=O)O)C)C)[H])C)O)[H])[H]
Compound: (2S)-2-amino-4-phosphonobutanoic acid
SMILES: [C@H](C(=O)O)(N)CCP(=O)(O)O
Compound: (4R,6Z)-4-hydroxydodec-6-enoic acid
SMILES: O[C@H](CCC(=O)O)C/C=C\CCCCC
Compound: (2E,4E,6R,8Z)-6-hydroxytetradeca-2,4,8-trienoic acid
SMILES: O[C@@H](/C=C/C=C/C(=O)O)C/C=C\CCCCC
Compound: (6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid
SMILES: O=C(CC(=O)O)CC/C=C/[C@@H](C/C=C\CCCCC)O
Compound: (3R,6E,8S,10E)-3,8-dihydroxyhexadeca-6,10-dienoic acid
SMILES: O[C@@H](C/C=C/CCCCC)/C=C/CC[C@@H](O)CC(=O)O
Compound: (9Z,11E)-9-hydroperoxyoctadeca-9,11-dienoic acid
SMILES: CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\OO
Compound: (N(7)-methyl 5'-triphospho-guanosine)-adenosine(2-)
SMILES: C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=C(C(=NC=N6)N)N=C5)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N
Compound: (N(7)-methyl 5'-triphospho-guanosine)-guanosine(2-)
SMILES: C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=C(NC(=O)C6N=C5)N)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N
Compound: 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol
SMILES: O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](C[C@@H]4O)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C=O)CC2)(CC1)C)[H])(C)C
Compound: pyrimidine-2,4-dicarbothioic O-acid
SMILES: C1=CN=C(C(O)=S)N=C1C(=S)O
Compound: gamma-L-glutamyl-L-alpha-aminobutyrate
SMILES: CC[C@@H](C(=O)OC(CC[C@@H](C(=O)O)N)=O)N
Compound: 2-hydroxy-L-proline
SMILES: O=C(O)[C@@]1(CCCN1)O
Compound: 4-hydroxy-L-leucine
SMILES: C(=O)(O)[C@@H](N)CC(C)(C)O
Compound: (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate
SMILES: C(\C=C/CCCCCCCC(=O)[O-])=C/C(C/C=C\CC)OO
Compound: 4-hydroxyleucine
SMILES: C(=O)(O)C(N)CC(C)(C)O
Compound: 4-hydroxy-D-leucine
SMILES: C(=O)(O)[C@H](N)CC(C)(C)O
Compound: 3-(trimethylsilyl)-1-propanesulfonic acid-d6
SMILES: C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C
Compound: (9Z)-17-hydroxyoctadec-9-enoate
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCC(C)O)=O
Compound: (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate
SMILES: C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)[O-]
Compound: 1,5-anhydrohexitol
SMILES: O1C(C(O)C(O)C(O)C1)CO
Compound: phosphenodiimidic amide
SMILES: P(N)(=N)=N
Compound: pyrazine-2,5-diol
SMILES: C=1C(=NC=C(N1)O)O
Compound: diflomotecan
SMILES: C12=CC(=C(C=C1N=C3C(=C2)CN4C(C5=C(C=C43)[C@](CC(OC5)=O)(CC)O)=O)F)F
Compound: (R)-homocamptothecin
SMILES: C12=CC=CC=C1N=C3C(=C2)CN4C(C5=C(C=C34)[C@](CC(OC5)=O)(CC)O)=O
Compound: (9Z)-16-hydroxyhexadec-9-enoate
SMILES: C(CC/C=C\CCCCCCO)CCCCC([O-])=O
Compound: 3-deoxyhexonic acid
SMILES: OC(CC(O)C(O)=O)C(O)CO
Compound: 3-methylpiperazine-2,5-dione
SMILES: O=C1NCC(=O)NC1C
Compound: cholestan-3-ol
SMILES: OC1CC2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C
Compound: (E)-16-octadecenoic acid methyl ester
SMILES: O(C(=O)CCCCCCCCCCCCCC/C=C/C)C
Compound: isorhamnetin(1-)
SMILES: C12=C(OC(=C(C1=O)O)C3=CC(=C(C=C3)O)OC)C=C(C=C2O)[O-]
Compound: 5-hydroxyferulate
SMILES: [O-]C(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O
Compound: (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O
Compound: (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O
Compound: (9Z)-17-hydroxyoctadec-9-enoate 17-O-(6-O-acetyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O
Compound: (9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O
Compound: (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside
SMILES: [O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O
Compound: 16-(beta-D-glucopyranosyloxy)hexadecanoate
SMILES: C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC([O-])=O
Compound: (9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside 1,4''-lactone
SMILES: CC1CCCCCCC=CCCCCCCCC(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COC(C)=O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(C)=O)O1)O)O)=O
Compound: isoskyrin
SMILES: C1=2C(=CC(=CC2C(C=3C(=C(C=C(C3C1=O)O)O)C=4C=5C(C=6C=C(C=C(C6C(C5C(=CC4C)O)=O)O)O)=O)=O)C)O
Compound: 12-oxododecanoic acid
SMILES: C(CCCCCCCCCCC(=O)O)(=O)[H]
Compound: 12-oxododecanoate
SMILES: C(CCCCCCCCCCC(=O)[O-])(=O)[H]
Compound: 16-oxohexadecanoate
SMILES: C(CCCCCCCCCC(=O)[H])CCCCC([O-])=O
Compound: lobarin
SMILES: CCCCC1(C=2C=C(C=C(C2C(=O)O1)OC=3C(=C(C(=CC3O)O)C(=O)O)CCCCC)OC)O
Compound: 2-hexen-1-ol
SMILES: C(CC(=C(CO)[H])[H])C
Compound: Mollin
SMILES: CC1=CC(C2=C(C=C(C(C)=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)OC(C)=O)O1)=O
Compound: 2-hexanoyl-1,3,8-trihydroxy-6-methoxy-anthraquinone
SMILES: CCCCCC(C1=C(C=C2C(C(C3=C(C=C(C=C3O)OC)C2=O)=O)=C1O)O)=O
Compound: Rangiformic acid
SMILES: O(C(=O)[C@@H](CCCCCCCCCCCCCC)[C@H](CC(O)=O)C(O)=O)C
Compound: arthothelin
SMILES: CC1=CC(=C(C2=C1C(C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)=O)Cl)O
Compound: 2,4-dichlorolichexanthone
SMILES: CC1=CC(=CC2=C1C(C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)=O)OC
Compound: (9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: dihydroartemisinic acid
SMILES: [C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C(O)=O)[H])[H])C)[H]
Compound: E-Isohalidrysone A
SMILES: OC1=C(C/C=C(\C)/CC(/C=C(\C)/CCCC(C)C(C(=O)C=C(C)C)O)=O)C=C(OC)C=C1C
Compound: Z-Isohalidrysone A
SMILES: OC1=C(C/C=C(\C)/CC(/C=C(/C)\CCCC(C)C(C(=O)C=C(C)C)O)=O)C=C(OC)C=C1C
Compound: E-Halidrysone A
SMILES: OC1=C(C/C=C(\C)/CC(/C=C(\C)/CCCC(C)C(C(O)C=C(C)C)=O)=O)C=C(OC)C=C1C
Compound: spongotine A
SMILES: O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3
Compound: bromodeoxytopsentin
SMILES: O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3
Compound: bromotopsentin
SMILES: C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br
Compound: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
SMILES: C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F
Compound: (S)-bicalutamide
SMILES: C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F
Compound: 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-)
SMILES: C1(=C(C(C2=C(C=C(C=C2O1)OC)[O-])=O)OC)C3=CC(=C(OC)C=C3)OC
Compound: 2,8-Dimethyl-5,7-dimethoxychromone
SMILES: O=C1C2=C(OC(=C1)C)C(=C(OC)C=C2OC)C
Compound: 1,3,6-tri-O-methylarthothelin
SMILES: ClC1=C2OC3=C(Cl)C(OC)=CC(=C3C(C2=C(OC)C(=C1OC)Cl)=O)C
Compound: 3,5-Dichloroorsellinic acid
SMILES: ClC1=C(O)C(Cl)=C(C)C(=C1O)C(=O)O
Compound: 5,7-Dihydroxy-2,6,8-trimethylchromone
SMILES: O=C1C2=C(OC(=C1)C)C(=C(O)C(=C2O)C)C
Compound: 1,6-Dihydroxy-3,8-dimethylxanthone
SMILES: O=C1C2=C(OC3=C1C(=CC(=C3)O)C)C=C(C)C=C2O
Compound: 5-Chloroorsellinic acid
SMILES: ClC1=C(O)C=C(O)C(=C1C)C(=O)O
Compound: 12-Desoxydiacetylpyxinol
SMILES: O=C(OC([C@@H]1O[C@](C2C3[C@@](C4(C(C5(C(C(C(OC(=O)C)CC5)(C)C)CC4)C)CC3)C)(C)CC2)(C)CC1)(C)C)C
Compound: Acetylportentol
SMILES: O=C1OC2C(C)C(C1(C3(OC(C(C)C(C3C)OC(=O)C)C)C2C)C)=O
Compound: 17(21)-Hopen-3-one
SMILES: O=C1C(C2[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@@]5(C(=C(C(C)C)CC5)CC4)C)CC3)C)(C)CC2)(C)CC1)(C)C
Compound: Alpha-Alectoronic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CC(=O)CCCCC)OC3=C1C(=CC(=C3)O)CC(=O)CCCCC
Compound: 17(21)-Hopen-6-one
SMILES: O=C1C2[C@@]([C@H]3CC[C@H]4[C@]([C@@]3(C1)C)(CCC=5[C@@]4(CCC5C(C)C)C)C)(CCCC2(C)C)C
Compound: Alpha-collatolic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CC(=O)CCCCC)OC3=C1C(=CC(=C3)OC)CC(=O)CCCCC
Compound: 2,4-Dichloro-1,3,6-tri-O-methylnorlichexanthone
SMILES: ClC1=C2OC3=C(C(=CC(=C3)OC)C)C(C2=C(OC)C(=C1OC)Cl)=O
Compound: Argopsin
SMILES: ClC1=C(OC)C(=C2OC(=O)C3=C(OC2=C1C)C(=C(O)C(=C3C)Cl)C=O)C
Compound: 2,4-Dichloronorlichexanthone
SMILES: ClC1=C2OC3=C(C(=CC(=C3)O)C)C(C2=C(O)C(=C1O)Cl)=O
Compound: Aspicilin
SMILES: O=C1OC(CCCCCCCCCCC(C(C(C=C1)O)O)O)C
Compound: 2,4-Di-O-methylolivetonide
SMILES: O=C1OC(=CC=2C1=C(OC)C=C(OC)C2)CCCCC
Compound: 2,5,7-trichlorolichexanthone
SMILES: ClC1=C2OC3=C(C(O)=C(Cl)C(=C3)OC)C(C2=C(C)C(=C1OC)Cl)=O
Compound: Atranol
SMILES: O=CC1=C(O)C=C(C)C=C1O
Compound: Atranorin
SMILES: O=C(OC1=C(C(O)=C(C(=O)OC)C(=C1)C)C)C2=C(O)C(=C(O)C=C2C)C=O
Compound: 2,5-Dichloro-1,3,6-tri-O-methylnorlichexanthone
SMILES: ClC1=C2OC3=C(C(OC)=C(Cl)C(=C3)OC)C(C2=C(C)C=C1OC)=O
Compound: Baeomycesic acid
SMILES: O=C(OC1=C(C(O)=C(C(=O)O)C(=C1)C)C)C2=C(O)C(=C(OC)C=C2C)C=O
Compound: 2,5-Dichlorolichexanthone
SMILES: ClC1=C2OC3=C(C(O)=C(Cl)C(=C3)OC)C(C2=C(C)C=C1OC)=O
Compound: Barbatic acid
SMILES: O=C(OC1=C(C(O)=C(C(=O)O)C(=C1)C)C)C2=C(O)C(=C(OC)C=C2C)C
Compound: 2,5-Dichloronorlichexanthone
SMILES: ClC1=C2OC3=C(C(O)=C(Cl)C(=C3)O)C(C2=C(C)C=C1O)=O
Compound: Beta-Orcinol
SMILES: OC1=C(C(O)=CC(=C1)C)C
Compound: 21-Hopen-3-one
SMILES: O=C1C(C2[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@@]5([C@H](C(=C(C)C)CC5)CC4)C)CC3)C)(C)CC2)(C)CC1)(C)C
Compound: Methyl beta-orcinolcarboxylate
SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1C)C
Compound: 22a-Acetoxy-3-stictanone
SMILES: O=C1C(C2C(C3[C@](C4(C(C5(C(C(OC(=O)C)C(C)(C)CC5)CC4)C)CC3)C)(C)CC2)(C)CC1)(C)C
Compound: Calycin
SMILES: O=C1O/C(=C\2/C(=O)OC3=C2C=CC=C3)/C(=C1C4=CC=CC=C4)O
Compound: 22-Hydroxy-2-hopen-1-one
SMILES: O=C1C=CC(C)(C)C2[C@]1([C@@H]3[C@]([C@]4([C@@H]([C@@]5([C@H]([C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)(CC2)C)C
Compound: 22-Hydroxy-1-hopanone
SMILES: O=C1[C@@]2([C@@H]3[C@]([C@]4([C@@H]([C@@]5([C@H]([C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)(CCC2C(C)(C)CC1)C)C
Compound: Caperatic acid
SMILES: O=C(O)C(O)(C(C(=O)O)CCCCCCCCCCCCCC)CC(=O)OC
Compound: 22-hydroxy-6-hopanone
SMILES: O=C1C2[C@@]([C@H]3CC[C@H]4[C@]([C@@]3(C1)C)(CC[C@@H]5[C@@]4(CC[C@@H]5C(O)(C)C)C)C)(CCCC2(C)C)C
Compound: Cetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2COCC)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: Chloratranol
SMILES: ClC1=C(O)C(=C(O)C=C1C)C=O
Compound: 22-hydroxy-7-hopanone
SMILES: O=C1[C@]2([C@]3([C@@H]([C@@]4([C@H]([C@@H](C(O)(C)C)CC4)CC3)C)CC[C@@H]2[C@]5(CCCC(C5C1)(C)C)C)C)C
Compound: 25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane
SMILES: O=C(OC([C@@H]1O[C@@]([C@@H]2[C@@H]3[C@@]([C@]4([C@@H]([C@@]5(C(C([C@@H](O)CC5)(C)C)CC4)C)CC3)C)(C)CC2)(C)CC1)(C)C)C
Compound: Chloroatranorin
SMILES: ClC1=C(O)C(=C(O)C(=C1C)C(=O)OC2=C(C(O)=C(C(=O)OC)C(=C2)C)C)C=O
Compound: 2a-Acetoxy-3,22-stictandione
SMILES: O=C1C(C2C(C3[C@](C4(C(C5(C(C(=O)C(C)(C)CC5)CC4)C)CC3)C)(C)CC2)(C)CC1OC(=O)C)(C)C
Compound: Confluentic acid
SMILES: O=C(OC1=CC(OC)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(OC)C=C2CC(=O)CCCCC
Compound: 2-Chloro-6-O-methylnorlichexanthone
SMILES: ClC1=C(O)C=2C(=O)C3=C(C=C(OC)C=C3C)OC2C=C1O
Compound: Cryptochlorophaeic acid
SMILES: O=C(OC1=C(O)C(=C(CCCCC)C=C1O)C(=O)O)C2=C(OC)C=C(O)C=C2CCCCC
Compound: Diploicin
SMILES: ClC1=C2OC(=O)C=3C(=C(Cl)C(=C(C3OC2=C(C)C(=C1OC)Cl)Cl)O)C
Compound: 2-Chloronorlichexanthone
SMILES: ClC1=C(O)C=2C(=O)C3=C(C=C(O)C=C3C)OC2C=C1O
Compound: Divaric acid
SMILES: O=C(O)C1=C(O)C=C(O)C=C1CCC
Compound: 3,5-Dichloro-2'-O-methylanziaic acid
SMILES: ClC1=C(O)C(Cl)=C(CCCCC)C(=C1O)C(=O)OC2=CC(OC)=C(C(=O)O)C(=C2)CCCCC
Compound: Divaricatic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCC)C2=C(O)C=C(OC)C=C2CCC
Compound: 3-Chlorodivaricatic acid
SMILES: ClC1=C(O)C(=C(CCC)C=C1OC)C(=O)OC2=CC(O)=C(C(=O)O)C(=C2)CCC
Compound: Erythrin
SMILES: O=C(OC1=CC(O)=C(C(=O)OCC(O)C(O)CO)C(=C1)C)C2=C(O)C=C(O)C=C2C
Compound: 3-Dechloro-4-O-methyldiploicin
SMILES: ClC1=C2OC(=O)C=3C(=C(Cl)C(=CC3OC2=C(C)C(=C1OC)Cl)OC)C
Compound: Fallacinal
SMILES: O=C1C2=C(O)C=C(OC)C=C2C(=O)C=3C1=C(O)C=C(C=O)C3
Compound: 3-Hydroxycolensoic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3O)OC)CCCCC
Compound: Fallacinol
SMILES: O=C1C2=C(O)C=C(OC)C=C2C(=O)C=3C1=C(O)C=C(CO)C3
Compound: 3-Hydroxyphysodic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3O)O)CC(=O)CCCCC
Compound: Fragilin
SMILES: ClC1=C(O)C=2C(=O)C3=C(O)C=C(C)C=C3C(C2C=C1OC)=O
Compound: 3-Methoxycolensoic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3OC)OC)CCCCC
Compound: Fumarprotocetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2COC(=O)/C=C/C(=O)O)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: 4-Chloro-6-O-methylnorlichexanthone
SMILES: ClC1=C2OC3=C(C(=CC(=C3)OC)C)C(C2=C(O)C=C1O)=O
Compound: Gyrophoric acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)C)C2=C(O)C=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C
Compound: 4-Chlorolichexanthone
SMILES: ClC1=C2OC3=C(C(=CC(=C3)OC)C)C(C2=C(O)C=C1OC)=O
Compound: Haematommic acid
SMILES: O=C(O)C1=C(O)C(=C(O)C=C1C)C=O
Compound: 4-Chloronorlichexanthone
SMILES: ClC1=C2OC3=C(C(=CC(=C3)O)C)C(C2=C(O)C=C1O)=O
Compound: Hypoprotocetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2C)O)C)OC3=C1C(=CC(=C3C)O)C
Compound: 4-O-Demethylplanaic acid
SMILES: O=C(OC1=CC(OC)=C(C(=O)O)C(=C1)CCCCC)C2=C(OC)C=C(O)C=C2CCCCC
Compound: Isousnic acid
SMILES: O=C1C(=C(O)C=C2[C@]1(C3=C(O)C(=C(O)C(=C3O2)C)C(=O)C)C)C(=O)C
Compound: 4-O-methylolivetolcarboxylic acid
SMILES: O=C(O)C1=C(O)C=C(OC)C=C1CCCCC
Compound: Leprapinic acid
SMILES: O=C1O/C(=C(\C2=C(OC)C=CC=C2)/C(=O)OC)/C(=C1C3=CC=CC=C3)O
Compound: 5-chlorodivaricatic acid
SMILES: ClC1=C(OC)C=C(O)C(=C1CCC)C(=O)OC2=CC(O)=C(C(=O)O)C(=C2)CCC
Compound: Lepraric acid
SMILES: O=C1C2=C(O)C(=C(OC)C=C2OC(=C1)C)COC(=O)/C=C(\CC(=O)O)/C
Compound: 5-Chlorodivaricatinic acid
SMILES: ClC1=C(OC)C=C(O)C(=C1CCC)C(=O)O
Compound: Lichesterinic acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCC)C(=C1C)C(=O)O
Compound: 6a-Acetoxy-17(21)-hopene
SMILES: O=C(O[C@@H]1C2[C@@]([C@H]3CC[C@H]4[C@]([C@@]3(C1)C)(CCC=5[C@@]4(CCC5C(C)C)C)C)(CCCC2(C)C)C)C
Compound: Methyl Haematommate
SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1C)C=O
Compound: 6-O-Methylarthothelin
SMILES: ClC1=C2OC3=C(Cl)C(OC)=CC(=C3C(C2=C(O)C(=C1O)Cl)=O)C
Compound: Murolic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCC[C@H](O)C)[C@H](C1=C)C(=O)O
Compound: 7-Chloronorlichexanthone
SMILES: ClC1=C(O)C=C2OC=3C=C(O)C=C(C3C(C2=C1C)=O)O
Compound: Nephroarctin
SMILES: O=C(OC1=C(C(OC)=CC(=C1C)C)C)C2=C(O)C(=C(O)C(=C2C)C=O)C=O
Compound: 9'-methylprotocetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2COC)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: Norstictic acid
SMILES: O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2C)O)OC4=C1C(=CC(=C4C=O)O)C
Compound: Acaranoic acid
SMILES: O=C1O[C@H](C[C@H]([C@@H]1C)C(=O)O)CCCCCCCCCC
Compound: Notatic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)C)OC3=C1C(=CC(=C3C)OC)C
Compound: Acetylhaemoventosine
SMILES: O=C1O[C@H](CC=2C1=C(OC(=O)C)C3=C(C(=O)C(OC)=CC3=O)C2O)C
Compound: Olivetoric acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(O)C=C2CC(=O)CCCCC
Compound: Acetyllobodirin
SMILES: O=C1C2=C(OC(=C1)C)C(=C(O[C@@H]3O[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H]3OC(=O)C)OC(=O)C)COC(=O)C)C=C2O)C
Compound: pannarin
SMILES: ClC1=C(O)C(=C2OC=3C(=CC(=C(C3OC(C2=C1C)=O)C)OC)C)C(=O)[H]
Compound: Alectorialic acid
SMILES: O=C(OCC1=C(C(O)=C(C)C(=C1)O)C(=O)O)C2=C(O)C(=C(O)C=C2C)C=O
Compound: Perlatolic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(OC)C=C2CCCCC
Compound: allo-Pertusaric acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCCC(=O)C)[C@H](C1=C)C(=O)O
Compound: Physodalic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2COC(=O)C)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: allo-Protolichesterinic acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCC)[C@H](C1=C)C(=O)O
Compound: Physodic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3)O)CC(=O)CCCCC
Compound: Anziaic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(O)C=C2CCCCC
Compound: Picrolichenic acid
SMILES: O=C1C=C(OC)[C@@]2(C(=O)OC=3C2=C(C(=C(O)C3)C(=O)O)CCCCC)C(=C1)CCCCC
Compound: Arthoniaic acid
SMILES: O=C(OC1=CC(OC)=C(C(=O)O)C(=C1)CC(=O)CCCCC)C2=C(O)C=C(O)C=C2CC(=O)CCCCC
Compound: Pinastric acid
SMILES: O=C1O/C(=C(/C2=CC=CC=C2)\C(=O)OC)/C(=C1C3=CC=C(OC)C=C3)O
Compound: Arthonin
SMILES: O=C(N[C@H](C(=O)OC[C@@H](NC(=O)C1=CC=CC=C1)C(C)C)[C@@H](CC)C)C2=CC=CC=C2
Compound: Polyporic acid
SMILES: O=C1C(O)=C(C(=O)C(=C1C2=CC=CC=C2)O)C3=CC=CC=C3
Compound: Barbatolic acid
SMILES: O=C(OCC1=C(C(O)=C(C=O)C(=C1)O)C(=O)O)C2=C(O)C(=C(O)C=C2C)C=O
Compound: Porphyrilic acid
SMILES: O=C1OCC=2C1=C(O)C=C3OC=4C(C23)=C(O)C=C(C)C4C(=O)O
Compound: 3-Acetyl-1-tigloylazadirachtinin
SMILES: COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13
Compound: Beta-Collatolic acid
SMILES: O=C1OC(=CC=2C1=C(OC3=C(O)C=C(O)C(=C3CC(=O)CCCCC)C(=O)O)C=C(OC)C2)CCCCC
Compound: Portentol
SMILES: O=C1O[C@H]2[C@@H](C)C([C@@]1([C@@]3(O[C@@H]([C@@H](C)[C@H]([C@H]3C)O)C)[C@H]2C)C)=O
Compound: Protocetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2CO)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: Bourgeanic acid
SMILES: O=C(O[C@H]([C@@H](C(=O)O)C)[C@@H](C[C@@H](CC)C)C)[C@H]([C@@H](O)[C@@H](C[C@@H](CC)C)C)C
Compound: Protolichesterinic acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCC)[C@@H](C1=C)C(=O)O
Compound: Buellin
SMILES: ClC1=C(OC)C(Cl)=C(C)C(=C1O)OC2=C(C(=C(Cl)C(=C2)OC)C)C(=O)OC
Compound: Pseudocyphellarin A
SMILES: O=C(OC1=C(C(O)=C(C(=O)OC)C(=C1C)C)C)C2=C(O)C(=C(O)C(=C2C)C)C=O
Compound: Caloploicin
SMILES: ClC1=C2OC3=C(C(=C(OC)C(=C3C)Cl)C)OC(C2=C(C)C(=C1O)Cl)=O
Compound: Pulvinic acid
SMILES: O=C1O/C(=C(\C2=CC=CC=C2)/C(=O)O)/C(=C1C3=CC=CC=C3)O
Compound: Canarione
SMILES: O=C1C(=O)C=C(O)C2=C1C=C3OC(C)=CC(C3=C2O)=O
Compound: Canarione dimethylether
SMILES: O=C1C(=O)C=C(OC)C2=C1C=C3OC(C)=CC(C3=C2OC)=O
Compound: Pulvinic acid dilactone
SMILES: O=C1OC2=C(C3=CC=CC=C3)C(=O)OC2=C1C4=CC=CC=C4
Compound: Rhizocarpic acid
SMILES: O=C1O/C(=C(/C2=CC=CC=C2)\C(=O)N[C@H](C(=O)OC)CC3=CC=CC=C3)/C(=C1C4=CC=CC=C4)O
Compound: Chiodectonic acid
SMILES: O=C1C(OC)=C(O)C(=O)C2=C1C(O)=C3OC(C(=O)C)=C(C3=C2O)O
Compound: Rhodocladonic acid
SMILES: O=C1C(O)=C(OC)C(=O)C=2C1=C(O)C=3C(O)=C(C(=O)C)OC3C2
Compound: Chlorovirensic acid
SMILES: ClC1=C(O)C(=C2OC=3C(=C(C(=O)O)C(=C(C3OC(C2=C1C)=O)C)O)C)C=O
Compound: Colensoic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3)OC)CCCCC
Compound: Roccellic acid
SMILES: O=C(O)[C@@H]([C@@H](C(=O)O)C)CCCCCCCCCCCC
Compound: Constictic acid
SMILES: O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2CO)O)OC4=C1C(=CC(=C4C=O)OC)C
Compound: Salazinic acid
SMILES: O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2CO)O)OC4=C1C(=CC(=C4C=O)O)C
Compound: Crustinic acid
SMILES: O=C(OC1=C(O)C=C(O)C(=C1C)C(=O)O)C2=C(O)C=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C
Compound: Secalonic acid A
SMILES: O=C1C2=C(O)C3=C(O)C(C4=C(O)C=5C(O)=C6C(=O)C[C@@H](C)[C@@H]([C@@]6(C(=O)OC)OC5C=C4)O)=CC=C3O[C@]2(C(=O)OC)[C@@H](O)[C@@H](C1)C
Compound: Secalonic acid B
SMILES: O=C1C2=C(O)C3=C(O)C(C4=C(O)C=5C(O)=C6C(=O)C[C@H](C)[C@@H]([C@]6(C(=O)OC)OC5C=C4)O)=CC=C3O[C@@]2(C(=O)OC)[C@@H](O)[C@H](C1)C
Compound: Decarboxythamnolic acid
SMILES: O=C(OC1=C(O)C(=C(O)C=C1C)C=O)C2=C(O)C(=C(OC)C=C2C)C(=O)O
Compound: Secalonic acid D
SMILES: O=C1C2=C(O)C3=C(O)C(C4=C(O)C=5C(O)=C6C(=O)C[C@H](C)[C@H]([C@]6(C(=O)OC)OC5C=C4)O)=CC=C3O[C@@]2(C(=O)OC)[C@H](O)[C@H](C1)C
Compound: Dechlorodiploicin
SMILES: ClC1=C2OC3=C(C=C(OC)C(=C3C)Cl)OC(C2=C(C)C(=C1O)Cl)=O
Compound: Secalonic acid F
SMILES: O=C1C2=C(O)C3=C(O)C(C4=C(O)C=5C(O)=C6C(=O)C[C@H](C)[C@H]([C@]6(C(=O)OC)OC5C=C4)O)=CC=C3O[C@@]2(C(=O)OC)[C@@H](O)[C@H](C1)C
Compound: Diacetylpyxinol
SMILES: O=C(OC([C@@H]1O[C@](C2C3[C@@](C4(C(C5(C(C(C(OC(=O)C)CC5)(C)C)CC4)C)CC3O)C)(C)CC2)(C)CC1)(C)C)C
Compound: Sphaerophorin
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCCCC)C2=C(O)C=C(OC)C=C2C
Compound: Didymic acid
SMILES: O=C(O)C1=C(O)C=C2OC=3C(C2=C1CCCCC)=C(C=C(OC)C3)CCC
Compound: Squamatic acid
SMILES: O=C(OC1=C(C(O)=C(C(=O)O)C(=C1)C)C)C2=C(O)C(=C(OC)C=C2C)C(=O)O
Compound: Dihidroprotolichesterinic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCC)[C@H](C1C)C(=O)O
Compound: Tenuiorin
SMILES: O=C(OC1=CC(O)=C(C(=O)OC)C(=C1)C)C2=C(O)C=C(OC(=O)C3=C(O)C=C(OC)C=C3C)C=C2C
Compound: Dihydromuronic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCCC(=O)C)C(C1C)C(=O)O
Compound: Thamnolic acid
SMILES: O=C(OC1=C(O)C(=C(O)C(=C1C)C(=O)O)C=O)C2=C(O)C(=C(OC)C=C2C)C(=O)O
Compound: Dihydropertusaric acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCCC(=O)C)[C@H](C1C)C(=O)O
Compound: Diploschistesic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)C)C2=C(O)C(O)=C(O)C=C2C
Compound: Thelephoric acid
SMILES: O=C1C=2OC=3C=C(O)C(=CC3C2C(=O)C4=C1C5=C(C=C(O)C(=C5)O)O4)O
Compound: Divaricatinic acid
SMILES: O=C(O)C1=C(O)C=C(OC)C=C1CCC
Compound: Thiophanic acid
SMILES: ClC1=C2OC3=C(Cl)C(O)=C(Cl)C(=C3C(C2=C(O)C(=C1O)Cl)=O)C
Compound: divarinol
SMILES: OC1=CC(O)=CC(=C1)CCC
Compound: Tumidulin
SMILES: ClC1=C(O)C(Cl)=C(C)C(=C1O)C(=O)OC2=CC(O)=C(C(=O)OC)C(=C2)C
Compound: Epanorin
SMILES: O=C1O/C(=C(/C2=CC=CC=C2)\C(=O)N[C@H](C(=O)OC)CC(C)C)/C(=C1C3=CC=CC=C3)O
Compound: Variolaric acid
SMILES: O=C1OC2=C(C(O)=C3C(=O)OCC3=C2)OC4=C1C(=CC(=C4)O)C
Compound: Eriodermin
SMILES: ClC1=C(O)C(=C2OC=3C(=C(Cl)C(=CC3OC(C2=C1C)=O)OC)C)C=O
Compound: Vinetorin
SMILES: ClC1=C2OC3=C(C(O)=CC(=C3)OC)C(C2=C(C)C=C1O)=O
Compound: Galapagin
SMILES: O=C1C2=C(OC(=C1)C)C(=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COC(=O)C)C(=C2O)C)C
Compound: Virensic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2C)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: Glomellic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CC(=O)CCC)C2=C(O)C=C(OC)C=C2CC(=O)CCC
Compound: Vulpinic acid
SMILES: O=C1O/C(=C(\C2=CC=CC=C2)/C(=O)OC)/C(=C1C3=CC=CC=C3)O
Compound: Glomelliferic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(OC)C=C2CC(=O)CCC
Compound: Xanthorin
SMILES: O=C1C2=C(C(=O)C=3C1=C(O)C=C(C)C3)C(O)=C(OC)C=C2O
Compound: Glomellin
SMILES: O=C1OC(=CC=2C1=C(O)C=C(OC)C2)CCC
Compound: Haemathamnolic acid
SMILES: O=C(OC1=C(O)C(=C(O)C(=C1C)C(=O)O)C=O)C2=C(O)C(=C(OC)C=C2C)C=O
Compound: Haematommone
SMILES: O=C1C2=C(O)C(=C(O)C=C2C(=O)C=3C1=C(O)C=C(O)C3)C(=O)C
Compound: Haemoventosine
SMILES: O=C1O[C@H](CC=2C1=C(O)C3=C(C(=O)C(OC)=CC3=O)C2O)C
Compound: Hydroxyhaemoventosine
SMILES: O=C1O[C@H](C(O)C=2C1=C(O)C3=C(C(=O)C(OC)=CC3=O)C2O)C
Compound: Hypothallin
SMILES: O=C(N[C@H](C(=O)OC[C@@H](NC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)CC(C)C)C3=CC=CC=C3
Compound: Imbricaric acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCC)C2=C(O)C=C(OC)C=C2CCCCC
Compound: Isoarthonin
SMILES: O=C(OCC(NC(=O)C(NC(=O)C1=CC=CC=C1)C(CC)C)C(C)C)C2=CC=CC=C2
Compound: Isoevernic acid
SMILES: O=C(O)C1=C(OC)C=C(O)C=C1C
Compound: Isokaurane
SMILES: C1(=CC23C(C4(C(C(CCC4)(C)C)CC2)C)CCC1C3)C
Compound: Isomurolic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCC(CO)C)C(=C1C)C(=O)O
Compound: Isomuronic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCCC(=O)C)C(=C1C)C(=O)O
Compound: Isorangiformic acid
SMILES: O=C(OC)[C@H]([C@@H](C(=O)O)CCCCCCCCCCCCCC)CC(=O)O
Compound: Lepranthin
SMILES: O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C
Compound: Lichesterylic acid
SMILES: O=C(O)[C@H](CC(=O)CCCCCCCCCCCCC)C
Compound: Lividic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)CCCCC)OC3=C1C(=CC(=C3O)OC)CC(=O)CCCCC
Compound: Lobodirin
SMILES: O=C1C2=C(OC(=C1)C)C(=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OC(=O)C)OC(=O)C)COC(=O)C)C=C2O)C
Compound: Merochlorophaeic acid
SMILES: O=C(OC1=C(O)C(=C(CCCCC)C=C1O)C(=O)O)C2=C(OC)C=C(OC)C=C2CCC
Compound: Methoxyhaemoventosine
SMILES: O=C1O[C@H]([C@H](OC)C=2C1=C(O)C3=C(C(=O)C(OC)=CC3=O)C2O)C
Compound: Miriquidic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(OC)C=C2CCC(=O)CC
Compound: Muronic acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCCC(=O)C)C(C1=C)C(=O)O
Compound: Mycosporine glutamicol
SMILES: O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO
Compound: Mycosporine glutaminol
SMILES: O=C1C(OC)=C(NC(CO)CCC(O)=N)CC(C1)(O)CO
Compound: Neodihydroprotolichesterinic acid
SMILES: O=C1OC(CCCCCCCCCC(C)(C)C)C(C1C)C(=O)O
Compound: Nephromopsic acid
SMILES: O=C1O[C@@H](CCCCCCCCCCCCC)[C@H]([C@H]1C)C(=O)O
Compound: Nephrosteranic acid
SMILES: O=C1OC(CCCCCCCCCCC)[C@@H](C1C)C(=O)O
Compound: Norepanorin
SMILES: O=C1O/C(=C(/C2=CC=CC=C2)\C(=O)N[C@H](C(=O)O)CC(C)C)/C(=C1C3=CC=CC=C3)O
Compound: Nornotatic acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2)O)C)OC3=C1C(=CC(=C3C)O)C
Compound: Norrangiformic acid
SMILES: O=C(O)[C@@H]([C@@H](C(=O)O)CCCCCCCCCCCCCC)CC(=O)O
Compound: Norrhizocarpic acid
SMILES: O=C1OC(=C(C2=CC=CC=C2)C(=O)N[C@H](C(=O)O)CC3=CC=CC=C3)C(=C1C4=CC=CC=C4)O
Compound: Obtusatic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)C)C2=C(O)C(=C(OC)C=C2C)C
Compound: Olivetonide
SMILES: O=C1OC(=CC=2C1=C(O)C=C(O)C2)CCCCC
Compound: Ovoic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)C)C2=C(OC)C=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C
Compound: Pannaric acid
SMILES: O=C(O)C1=C(O)C=C2OC=3C(C2=C1C)=C(O)C=C(C)C3C(=O)O