MonarchInit/C3PO huggingface dataset:
Compound: 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]
SMILES: O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)CCC(=O)C)COC(=O)/C=C/C4=CC=C(O)C=C4
Compound: 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]
SMILES: O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)CCC(=O)C)COC(=O)/C=C/C4=CC=CC=C4
Compound: Penicilloic acid V
SMILES: S1C(C(NC1C(NC(=O)COC2=CC=CC=C2)C(O)=O)C(O)=O)(C)C
Compound: PN-204-144
SMILES: O(C(=O)C=1C(C(=C(NC1C)C)C(O)=O)C=2C3=NON=C3C=CC2)C
Compound: 5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1-3)-beta-D-xylopyranosyl-(1-4)-D-xylopyranoside
SMILES: O(C1C(O)C(OC2C(O)C(O)C(OC2)O)OCC1O)C3OC(C(O)C3O)COC(=O)/C=C/C4=CC=C(O)C=C4
Compound: N-Valerylglycine methyl ester
SMILES: O=C(NCC(OC)=O)CCCC
Compound: 2-methyl-3-Pyrimidin-2-yl-Propionic Acid
SMILES: OC(=O)C(CC=1N=CC=CN1)C
Compound: O-Methylganoderic acid O
SMILES: O(C1C2(C(C(C1)C(C(OC(=O)C)C/C=C(\C)/C(O)=O)C)(CCC=3C4(C(C(C(OC(=O)C)CC4)(C)C)CC(OC)C23)C)C)C)C(=O)C
Compound: Peruvianoside III
SMILES: O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: Quercetin 3-(2G-rhamnosylgentiobioside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Compound: Ginsenoyne L
SMILES: O1C2(CCC3C(CC3C(CCC2CC=C1C#CC#CCC4OC4CCCCCCC)=C)(C)C)C
Compound: Brosimone H
SMILES: O1C=2C(C/C=C(/CCC=C(C)C)\C)=C(OC)C=C(O)C2C(=O)C(=C1C3=C(O)C=C(O)C=C3)CC=C(C)C
Compound: Primflaside
SMILES: O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6
Compound: [(2S)-2-(12-methoxydodecanoyloxy)-3-phosphonooxy-propyl] 12-methoxydodecanoate
SMILES: P(OC[C@@H](OC(=O)CCCCCCCCCCCOC)COC(=O)CCCCCCCCCCCOC)(O)(O)=O
Compound: Isoneotheaflavin
SMILES: O1C([C@@H](O)CC=2C1=CC(O)=CC2O)C=3C4=CC(C5OC=6C(C[C@@H]5O)=C(O)C=C(O)C6)=CC(=O)C(O)=C4C(O)=C(O)C3
Compound: 3-alpha-Hydroxydeoxygedinin
SMILES: O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C
Compound: Pseudobaptigenin 7-O-laminaribioside
SMILES: O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: Quercetin 3-(2''-galloylrhamnoside)
SMILES: O1C([C@H](O)C(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C
Compound: (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol
SMILES: FC(F)(CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C3OOCC4=C3C[C@@H](O)CC4)[H])C)[H])C)C(O)(C)C
Compound: 16-phenoxy tetranor PGF2alpha cyclopropyl methyl amide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)COC2=CC=CC=C2)C/C=C\CCCC(=O)NCC3CC3
Compound: 4-Quinolone-3-Carboxamide CB2 Ligand
SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)C4=CN(C5=C(C4=O)C=CC=C5OC)CCCCC
Compound: HPF
SMILES: O1C2(C=3C(C1=O)=CC=CC3)C4=C(OC5=C2C=CC(O)=C5)C=C(OC6=CC=C(O)C=C6)C=C4
Compound: (R)-Byakangelicin 2'-glucoside
SMILES: O1C(OC(C(O)(C)C)COC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)C(O)C(O)C(O)C1CO
Compound: 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO
Compound: Orobol 8-C-(6''-acetylglucoside)
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1COC(=O)C)(C=2C=3OC=C(C(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)[H]
Compound: Gomphrenol 3-methylether 4'-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3OC=4C(=C(O)C=5OCOC5C4)C(=O)C3OC)C=C2)C(O)=O
Compound: Formononetin 7-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)C(O)=O
Compound: N-palmitoyl methionine
SMILES: S(CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C
Compound: 7,8-(2,2-Dimethylpyrano)-3,4'-dihydroxy-5-methoxyflavan
SMILES: O1[C@@H]([C@@H](O)CC=2C1=C3C(OC(C=C3)(C)C)=CC2OC)C4=CC=C(O)C=C4
Compound: 8-C-Methylquercetin 3-xyloside
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3C)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1
Compound: N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CC(=O)CCCCCCC/C=C\CCCC)C1=O
Compound: R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one
SMILES: O[C@@H](C(C(=O)N1[C@@H](COC1=O)CC2=CC=CC=C2)(C)C)CCCCC
Compound: methyl 9,12-dihydroperoxy-10E,13E,15Z-octadecatrienoate
SMILES: O(O)C(CCCCCCCC(OC)=O)/C=C/C(OO)/C=C/C=C\CC
Compound: 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone
SMILES: O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C(OC)=C(OC)C=C4O
Compound: 9-methoxy-heptadecanoic acid
SMILES: O(C(CCCCCCCC)CCCCCCCC(O)=O)C
Compound: (R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate
SMILES: S(C[C@H](NC(=O)C)\C=C\CCCCCCCCC(=O)NC)C(=O)C
Compound: 3',4'-Methylenedioxy epicatechin 5,7-dimethyl ether
SMILES: O1[C@@H]([C@H](O)CC2=C1C=C(OC)C=C2OC)C3=CC=4OCOC4C=C3
Compound: Diacetyldideisovaleryl-Rhodomyrtoxin
SMILES: O1C2=C(C3=C1C(=C(O)C(=C3O)C)C(=O)C)C(O)=C(C(O)=C2C(=O)C)C
Compound: 7-O-Methylpeltogynol
SMILES: O1[C@@]2([C@](OC3=C([C@H]2O)C=CC(OC)=C3)(C=4C(C1)=CC(O)=C(O)C4)[H])[H]
Compound: Retusin 7-Methyl Ether
SMILES: O1C2=C(C(=O)C(C3=CC=C(OC)C=C3)=C1)C=CC(OC)=C2O
Compound: 3-bromohexadecanoic acid
SMILES: BrC(CCCCCCCCCCCCC)CC(O)=O
Compound: Herbacetin 4'-methyl ether
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2O
Compound: Negletein
SMILES: O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3
Compound: 3,5,7,2',5'-Pentahydroxyflavone
SMILES: O1C(C2=C(O)C=CC(O)=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: Chondrosine
SMILES: O1[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](N)C=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Methyl o-methoxyhippuric acid
SMILES: O(C=1C(C(=O)NCC(OC)=O)=CC=CC1)C
Compound: Threoninyl-Histidine
SMILES: OC(C(N)C(=O)NC(CC=1NC=NC1)C(O)=O)C
Compound: 2-deoxy-alpha-D-ribose 1,5-bisphosphate(4-)
SMILES: O1[C@@H]([C@H](C[C@H]1OP(=O)([O-])[O-])O)COP([O-])(=O)[O-]
Compound: alpha-D-mannose 1,6-bisphosphate(4-)
SMILES: [C@@H]1(O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP([O-])([O-])=O
Compound: p-aminobenzaldehyde
SMILES: O=CC1=CC=C(N)C=C1
Compound: 2-methoxy-3-(1-methylpropyl) pyrazine
SMILES: O(C1=NC=CN=C1C(CC)C)C
Compound: 4-methylheptadecane
SMILES: C(CCCCCCCCCCCCC)(CCC)C
Compound: trimethylpyrazine
SMILES: CC1=CN=C(C)C(C)=N1
Compound: Isovaleraldehyde diethyl acetal
SMILES: O(C(OCC)CC(C)C)CC
Compound: Vanillyl octanamide
SMILES: O=C(NCCCCCCCC)C1=CC(OC)=C(O)C=C1
Compound: n-trans-p-coumaroyloctopamine
SMILES: OC(CNC(=O)/C=C/C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
Compound: 13-cis-4-oxoretinoate
SMILES: C1C(C(=C(C(C1)=O)C)/C=C/C(=C\C=C\C(=C/C([O-])=O)\C)/C)(C)C
Compound: 5a-carba-beta-D-mannosyl C32-phosphomycoketide
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (beta-D-mannosyl)methyl C32-phosphonomycoketide
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1,1-difluoro-1-(beta-D-mannosyl)methyl C32-phosphonomycoketide
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-QuipNAc-(1->3)-[alpha-L-QuipNAc-(1->4)]-alpha-D-GalpANAc-(1->3)-alpha-L-QuipNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](O)[C@H]1O
Compound: 4-methylammoniobutanal
SMILES: C[NH2+]CCCC=O
Compound: dG+
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(=N)N)C3OC(C(=C3)O)CO)=O
Compound: dG+ monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(=N)N)C3OC(C(=C3)O)COP(=O)([O-])O)=O
Compound: dPreQ0
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C#N)C3OC(C(=C3)O)CO)=O
Compound: 5-Hydroperoxyeicosatetraenoic acid
SMILES: O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O
Compound: 4-Butyloxazole
SMILES: O1C=C(N=C1)CCCC
Compound: (9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)C(O)C/C=C/CCCCC
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 8-iso-PGA1
SMILES: O=C1[C@H]([C@H](C=C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O)=O
Compound: Mangiferdesmethylursanone
SMILES: OC1C(C2C3C(C4(C(C5(C(CC4)C(C(=O)CC5)(C)C)C)CC3)C)(CCC2(CC1)C)C)C
Compound: 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]-2H-chromen-2-one
SMILES: O1C(=O)C(C(CC(=O)C)C2=CC=C(O)C=C2)=C(O)C=3C1=CC=CC3
Compound: Disialosyl galactosyl globoside
SMILES: O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H](O)[C@H](O)CO[C@]3(O[C@]([C@H](NC(=O)C)[C@@H](O)C3)([C@H](O)[C@H](O)CO)[H])C(O)=O)[C@@H](NC(=O)C)C=O)(C[C@H](O)[C@@H](NC(=O)C)[C@@]1([C@H](O)[C@H](O)CO)[H])C(O)=O
Compound: PC(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(P-18:1(11Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
SMILES: O=C1N=C(N(C1)C)N[C@@H](C)C(O)=O
Compound: PC(24:1(15Z)/14:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PC(20:3(8Z,11Z,14Z)/20:1(11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PE(20:3(8Z,11Z,14Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PE(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PE(20:4(5Z,8Z,11Z,14Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(P-18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: Stigmastane-3,6-dione
SMILES: O=C1C2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)CC)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 5-Butyl-2-ethyloxazole
SMILES: O1C(CCCC)=CN=C1CC
Compound: PC(P-18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(16:1(9Z)/14:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(P-18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PS(22:2(13Z,16Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(P-18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(22:2(13Z,16Z)/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: Rotundine A
SMILES: O=C(CCC1C(C2=C(C1)C(=NC=C2)C)(C)C)C
Compound: PE(22:2(13Z,16Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(P-18:1(11Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PS(22:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:2(13Z,16Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (R)-Pelletierine
SMILES: O=C(C[C@@H]1NCCCC1)C
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (S)-nornicotine(1+)
SMILES: C1[NH2+][C@@](CC1)(C2=CN=CC=C2)[H]
Compound: alpha-D-FucpNAc-(1->3)-[alpha-L-RhapNAc-(1->4)]-alpha-D-GalpANAc-(1->3)-alpha-L-QuipNAc
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O
Compound: methylmercury L-cysteine zwitterion
SMILES: C([C@H](CS[Hg]C)[NH3+])(=O)[O-]
Compound: cordypyrone A
SMILES: O=C1OC(/C=C/C=C/CCCCCC/C=C/C=C/C=C/C)=CC(=C1)O
Compound: cordypyrone B
SMILES: O=C1OC(/C=C/C=C/CCCCCC/C=C/C=C/C=C/CO)=CC(=C1)O
Compound: LPG(22:5)
SMILES: P(OC[C@H](O)COC(=O)CC=CCC=CCC=CCC=CCC=CCCCCCC)(OCC(O)CO)(O)=O
Compound: LPC(24:5)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CC=CCC=CCC=CCC=CCC=CCCCCCCCC)(O)=O
Compound: PS(37:1)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: LPC(24:4)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CC=CCC=CCC=CCC=CCCCCCCCCCCC)(O)=O
Compound: PS(37:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: TG(15:0/14:0/16:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: PI(16:0/20:5)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: TG(15:0/16:0/18:2)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PG(15:0/18:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: TG(15:0/16:0/16:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: PG(16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: TG(18:0/16:0/18:2)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(22:5/22:6)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCC=CC)(O)=O
Compound: TG(16:0/16:0/17:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(18:0/16:0/17:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: PG(22:5/22:6)
SMILES: P(OC[C@H](OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCC)COC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCC=CC)(OCC(O)CO)(O)=O
Compound: PIP2(18:2/18:2)
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(OP(O)(O)=O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: PG(20:4/20:4)
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: PI(16:1/18:2)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PE(20:4/22:6)
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(14:0/20:4)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PI(18:1/22:6)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: PI(16:0/14:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PE(15:0/22:6)
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PS(43:8)
SMILES: P(OC[C@H](OC(=O)CC=CCC=CCC=CCC=CCCCCCCCCC)COC(=O)CC=CCC=CCC=CCC=CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: SM(d32:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d34:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: PS(42:8)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: SM(d36:3)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCC=CCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: SM(d34:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d33:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PS(17:0/18:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(18:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(15:0/22:5)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCC)([O-])=O
Compound: SM(d35:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PC(17:1/18:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: SM(d38:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: PI(16:0/17:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PI(17:0/18:1)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: SM(d40:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: PG(18:0/20:3)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 1-amino-2-ethylcyclopropanecarboxylic acid
SMILES: CCC1CC1(N)C(O)=O
Compound: SM(d40:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d41:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d42:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d38:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d43:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PC(18:0/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: SM(d41:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: SM(d43:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: SM(d44:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: PE(24:0/20:4)
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 4-amino-3-hydroxynaphthalene-1-sulfonic acid
SMILES: Nc1c(O)cc(c2ccccc12)S(O)(=O)=O
Compound: SM(d44:1)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: SM(d42:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CC=CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)([O-])=O
Compound: 4-Deoxy-4-thio-alpha-D-digitoxosyl-calicheamicin T0
SMILES: S[C@H]1[C@@H](O)C[C@H](ON[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C)O[C@@H]3C=4/C(/[C@@](O)(CC(=O)C4NC(OC)=O)C#CC=CC#C3)=C\CSSSC)O[C@@H]1C
Compound: trans-3-Chloroallyl aldehyde
SMILES: Cl\C=C\C=O
Compound: Tabtoxin biosynthesis intermediate 3
SMILES: OC(=O)C(CC[C@H](N)C(O)=O)C(N)C(O)=O
Compound: 11a-Hydroxy-7-chlortetracycline
SMILES: ClC1=C2[C@@](O)([C@]3(C[C@@]4([C@](O)(C(=O)C3(O)C(=O)C2=C(O)C=C1)C(O)=C(C(=O)[C@H]4N(C)C)C(=O)N)[H])[H])C
Compound: Salbostatin
SMILES: O1C[C@H](N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)C(=C2)CO)[C@@H](O)[C@H](O)[C@H]1CO
Compound: dTDP-4-oxo-2-deoxy-alpha-D-pentos-2-ene
SMILES: P(OC[C@H]1O[C@@H](N2C=C(C(=O)NC2=O)C)C[C@@H]1O)(OP(O[C@H]3OCC(=O)C(O)=C3)(O)=O)(O)=O
Compound: Brevetoxin B, 43-chloro-41-deformyl-41,43-dihydro-41-oxo-
SMILES: ClCC(=O)CC1OC2C(OC3C(OC4C(OC5CC6(OC7(C(OC8C(OC9C(OC%10C(OC%11C(OC(=O)C=C%11C)C%10)(C9)C)CC8C)CC7)CC6OC5(CC=C4)C)C)C)C3)C2)(C(O)C1)C
Compound: 4-Amino-anhydrotetracycline
SMILES: O[C@@]12[C@@](CC3=C(C1=O)C(O)=C4C(=C3C)C=CC=C4O)([C@H](N)C(=O)C(=C2O)C(=O)N)[H]
Compound: Pectenotoxin 1
SMILES: O1[C@@]23O[C@](C[C@@]1(CC2)CO)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]
Compound: BGC 945
SMILES: O=C1NC(=NC=2C=C3C([C@@H](N(C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)CC#C)CC3)=CC21)CO
Compound: Kalihinol A
SMILES: Cl[C@H]1C(O[C@@]([C@@]2([C@@]3([C@@]([C@@]([N+]#[C-])(CC2)C)(CC[C@@](O)([C@@H]3[N+]#[C-])C)[H])[H])[H])(CC1)C)(C)C
Compound: 6'-Oxokanamycin X
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C=O)[C@@H](N)C[C@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](N)[C@H]3O)CO
Compound: Ribosylhopane
SMILES: O1[C@H](CC[C@@H]([C@@]2([C@]3([C@@]([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C(CCC6)(C)C)[H])C)(CC4)[H])C)(CC3)C)[H])(CC2)C)[H])[H])C)[C@@H](O)[C@@H](O)C1O
Compound: 8-Dehydro-3-deoxy-D-manno-octulosonate
SMILES: O1[C@@]([C@H](O)[C@H](O)CC1(O)C(O)=O)([C@H](O)C=O)[H]
Compound: 12-Ethyl-8-isobutylbacteriochlorophyllide D
SMILES: OC=1CC2=C3NC([C@H]([C@@H]3CCC(O)=O)C)=CC4=NC(C(=C4C)C(O)C)=CC5=NC(=CC=6N=C2C1C6CC)C(CC(C)C)=C5C
Compound: 10,11-Epoxy-3-geranylgeranylindole
SMILES: O1[C@]([C@@H]1CC/C(=C/CC/C(=C/CC=2C=3C(NC2)=CC=CC3)/C)/C)(CCC=C(C)C)C
Compound: 3-Hydroxy-6,7,8-trimethoxy-2-naphthoate
SMILES: O(C=1C=2C(C=C(OC)C1OC)=CC(O)=C(C2)C(O)=O)C
Compound: Ritterazine A
SMILES: O1[C@@]2([C@@]([C@](O)([C@]3([C@]4([C@@]([C@@]5([C@@](CC4)(CC=6N=C7C[C@@]8([C@@]9([C@](C=%10[C@@]([C@]%11(O)[C@@](O[C@@]%12(OC[C@@](O)(CC%12)C)[C@H]%11C)(C%10)[H])([C@H](O)C9)C)([C@@H](O)C[C@]8(CC7=NC6C5)[H])[H])[H])C)[H])C)(CC3=O)[H])[H])C2)C)([C@@H]([C@@]1%13OC(CC%13)(C)C)C)[H])[H]
Compound: 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone
SMILES: O1[C@]2(O[C@]3(C[C@](OC(=O)[C@]4([C@@](O)(CC(=O)C(=C4)C)C(=CC=C[C@@H]([C@H](O)C(=CC3)C)C)C)[H])(C2)[H])[H])C=C[C@@H]([C@H]1C(CC)C)C
Compound: Penitrem C
SMILES: ClC1=C2C=3C4C(C(OC5C6C(C7(C(O)(CC6)C=8C(OC(C(O)C8)C(C)=C)CC7)C)(C=9NC(C3C59)=C1)C)(C)C)CC4C(C2)=C
Compound: 2,3-Bis-(O-phytanyl)-sn-glycero-1-phospho-L-serine
SMILES: P(OC[C@@H](OCCC(CCCC(CCCC(CCCC(C)C)C)C)C)COCCC(CCCC(CCCC(CCCC(C)C)C)C)C)(OC[C@H](N)C(O)=O)(O)=O
Compound: Penitrem E
SMILES: O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)([C@@]6(OC([C@@]7([C@]8(O)[C@](C7)(C(CC9=C8C=%10C6=C5NC%10C=C9)=C)[H])[H])(C)C)[H])[H])C)(CC[C@@]3(O[C@@H]([C@H](O)[C@@]12[H])C(C)=C)[H])C
Compound: Condurangogenin C
SMILES: O[C@]12[C@]([C@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](OC(=O)C)[C@]4([C@]1(CC[C@@]5([C@@]4(CC[C@H](O)C5)C)[H])[H])[H])([C@H](CC2)C(O)C)C
Compound: alpha-1,5-L-Arabinotetraose
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CO[C@@H]4O[C@H]([C@H](O)[C@H]4O)CO
Compound: 6'-Oxogentamicin X2
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C
Compound: 2'''-N-Acetyl-6'''-deamino-6'''-hydroxyparomomycin II
SMILES: O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO)[C@@H](N)C[C@@H](N)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO
Compound: N3'-Acetylneomycin
SMILES: O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO
Compound: Atractyloside I
SMILES: O(C([C@]1(C[C@@]2([C@@](CC1)(CC(=O)C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)=C2C)C)[H])[H])(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Salbostatin 6'-phosphate
SMILES: P(OC[C@H]1OC[C@H](N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)C(=C2)CO)[C@@H](O)[C@@H]1O)(O)(O)=O
Compound: N-[(1S)-4-Carbamimidamido-1-carboxybutyl]asparaginyl-Beta-aspartyl-L-arginine
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)CC(NC(=O)C(N)CC(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(O)=O
Compound: Orellanine
SMILES: OC1=C(N(O)C=CC1=O)C=2N(O)C=CC(=O)C2O
Compound: N(beta)-Epoxysuccinamoyl-diaminopropionyl-valine
SMILES: O1C(C1C(=O)N)C(=O)NC[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: 6'''-Deamino-6'''-hydroxyparomomycin II
SMILES: O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO)[C@@H](N)C[C@@H](N)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4N)CO)[C@H]3O)CO
Compound: Atractyloside E
SMILES: O([C@@H]1C[C@]2([C@@](C[C@@](CC2)(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C)C)[H])(C(C1)=C)[H])C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: Compound WIN VIII
SMILES: ClC1=C(OCCCCCC=2ON=C(C2)COCOCCO)C(Cl)=CC(C=3OCCN3)=C1
Compound: Caribenolide I
SMILES: O1C2CC3OC(O)(C(O)CC3)C(O)CC(=CC(C(=O)CC(O)C(C4OC4C(O)C(C(OC(C1CC2)CCCC)=O)C)=C)C)C
Compound: 6'''-Deamino-6'''-oxoparomomycin II
SMILES: O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO)[C@@H](N)C[C@@H](N)[C@@H]1O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4N)C=O)[C@H]3O)CO
Compound: 3''-Oxogentamicin A2
SMILES: O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)C(=O)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO
Compound: Alamandine
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)C(C)C)CC2=CC=C(O)C=C2)[C@H](CC)C)CC=3NC=NC3
Compound: 8,12-Diethylbacteriochlorophyllide D
SMILES: [Mg+2].O=C1C2=C3[N-]C(=C2CC)C=C4N=C(C=C5[N-]C(=CC6=NC([C@H]([C@@H]6C)CCC(O)=O)=C3C1)C(=C5C(O)C)C)C(=C4CC)C
Compound: Sanggenon E
SMILES: O1[C@@]2([C@](OC3=C2C=CC(O)=C3)(O)C(=O)C4=C1C=C(O)C([C@]5([C@@H]([C@](CC(=C5)C)(C6=C(O)C=C(O)C=C6)[H])C(=O)C7=C(O)C(=C(O)C=C7)CC=C(C)C)[H])=C4O)CC=C(C)C
Compound: Isoastragaloside II
SMILES: O([C@@H]1[C@@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@]([C@@H](O)C5)([C@@]6(O[C@@](CC6)(C(O)(C)C)[H])C)[H])C)C)(C1)[H])CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](OC(=O)C)[C@H]7O)C2(C)C)[H])[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO
Compound: N-(1-hydroxydodecan-2-yl)tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCC
Compound: androstenediol 3-sulfate(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])(CC[C@@H]4O)[H])C)[H])C
Compound: hispidin(1-)
SMILES: OC1=C(O)C=C(\C=C\C2=CC([O-])=CC(=O)O2)C=C1
Compound: 3-hydroxyhispidin(1-)
SMILES: C1(/C=C/C2=CC(=C(C=C2)O)O)=CC(=C(C(O1)=O)O)[O-]
Compound: 1-aminopropan-2-yl phosphate
SMILES: CC(CN)OP(O)(O)=O
Compound: (E)-caffeoylpyruvate
SMILES: C(/C=C/C1=CC(=C(C=C1)O)O)(/C=C(\C([O-])=O)/O)=O
Compound: 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-1-hydroxy-6-oxo-2,3,5-trioxabicyclo[2.2.2]oct-7-en-7-olate
SMILES: C12(/C=C/C3=CC(=C(C=C3)O)O)C=C(C(C(O1)=O)(O)OO2)[O-]
Compound: Chavicol acetate
SMILES: O(C1=CC=C(CC=C)C=C1)C(=O)C
Compound: 4-Allyl-1,2-diacetoxybenzene
SMILES: O(C=1C=C(CC=C)C=CC1OC(=O)C)C(=O)C
Compound: calcium silicate
SMILES: [Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]
Compound: calcium stearate
SMILES: [Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Compound: magnesium phosphate
SMILES: P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]
Compound: 1-aminopropan-2-ol
SMILES: CC(O)CN
Compound: tripotassium phosphate
SMILES: [K+].[K+].[K+].[O-]P([O-])([O-])=O
Compound: 6'-sialyl LacNAc-C12L
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: sLe(x)-C12L
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Le(x)-C12L
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: ent-Prostaglandin E2
SMILES: O[C@@H]1[C@H]([C@@H](C(=O)C1)C/C=C\CCCC(O)=O)/C=C/[C@H](O)CCCCC
Compound: 9S-hydroxy-10E,12E-octadecadienoic acid
SMILES: O[C@@H](CCCCCCCC(O)=O)\C=C\C=C\CCCCC
Compound: 2-[3-hydroxy-2-methoxy-4-(methoxymethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=C(OC)C(O)=C(C=C3)COC
Compound: 9,10-epoxy-12-octadecenoic acid
SMILES: O1C(C1C/C=C/CCCCC)CCCCCCCC(O)=O
Compound: Valenciachrome
SMILES: O1C2(C(C(CC(O)C2)(C)C)=CC1\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\CCCO)/C)C
Compound: Tetrahydrogestrinone
SMILES: O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])CC)CC
Compound: 20(17->12beta)-abeo-1alpha,25-dihydroxy-24-dihomo-21-norvitamin D3
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@]([C@@H](CC2)CCCCCCC(O)(C)C)(CCC3)C)[H])\C([C@@H](O)C1)=C
Compound: N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanimidic acid
SMILES: O=C(NCCCCN)CCC1=CC=C(O)C=C1
Compound: Medicagenic acid 3-O-b-D-glucuronide
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O)C6OC(C(O)C(O)C6O)C(O)=O
Compound: (9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC
Compound: 7,18-Dihydroxykaurenolide
SMILES: O1C2C3C(C4C5(C2O)CC(CC4)C(C5)=C)(CCCC3(C1=O)CO)C
Compound: ent-Prostaglandin F2alpha
SMILES: O[C@H]1[C@H]([C@@H]([C@@H](O)C1)/C=C/[C@H](O)CCCCC)C/C=C\CCCC(O)=O
Compound: 1-bromo-2-chloroethane
SMILES: ClCCBr
Compound: 1alpha,24-Dihydroxy-22-ene-24-cyclopropylvitamin D3
SMILES: OC(C1CC1)(\C=C\[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)C(C)C
Compound: cis-Miyabenol C
SMILES: O1C(C(C2=C(C3C(OC=4C3=C(C=C(O)C4)/C=C/C5=CC=C(O)C=C5)C6=CC=C(O)C=C6)C=C(O)C=C12)C7=CC(O)=CC(O)=C7)C8=CC=C(O)C=C8
Compound: Ginsenoside Rh6
SMILES: OC1C2C(C3(C(C4(C(C(O)C3)C(C(O)CC4)(C)C)C)C1)C)(CCC2C(OC5OC(C(O)C(O)C5O)CO)(C/C=C/C(OO)(C)C)C)C
Compound: Lucyin A
SMILES: O[C@@H]1[C@@](C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(C[C@H](O)C(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)(C)C=O
Compound: Tridaxidone
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C=C(OC)C=C4)=C2)CO
Compound: Corey PG-Lactone Diol
SMILES: O1C2C(C(C(O)C2)/C=C/C(O)CCCCC)CC1=O
Compound: HU-210
SMILES: O1C([C@]2([C@@](CC(=CC2)CO)(C=3C1=CC(C(CCCCCC)(C)C)=CC3O)[H])[H])(C)C
Compound: Licorice glycoside A
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5
Compound: 2-(3,4-dihydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO
Compound: Monoglucuronylglycyrrhetinic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)C)=CC3=O)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(O)C6O)C(O)=O
Compound: Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)C(O)=O)C5OC(C(O)C(O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)=O
Compound: Elatoside G
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6O)C(O)=O
Compound: gamma-camphorene
SMILES: CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1
Compound: 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C(O)=C3C(OC(=CC3=O)C=4C(O)=CC(OC)=C(O)C4)=CC2OC
Compound: 5-(12,15-Heneicosadienyl)-1,3-benzenediol
SMILES: OC1=CC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=CC(O)=C1
Compound: 3alpha,12alpha-Dihydroxy-5beta-chol-7-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@](C=3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Camelliagenin B
SMILES: O[C@H]1[C@@]2([C@](C=3[C@]([C@]4([C@@]([C@@]5([C@@](CC4)([C@]([C@@H](O)CC5)(C)C=O)[H])C)(CC3)[H])C)(C1)C)(CC(C[C@@H]2O)(C)C)[H])CO
Compound: 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol
SMILES: OC1=CC(CCCCCCC/C=C\CCCCCC)=CC(O)=C1C
Compound: 13(S)-HODE methyl ester
SMILES: OC(CCCCC)C=CC=CCCCCCCCC(OC)=O
Compound: 2-{[hydroxy(2-hydroxy-4-methoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C1=CC(O)=C(C=C1)C(=O)NCC(O)=O)C
Compound: cis-5,8,11-Eicosatrienoic acid methyl ester
SMILES: O(C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)C
Compound: 23-Hydroxy-3-oxocycloart-24-en-26-oic acid
SMILES: O=C1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(CC(O)/C=C(/C)\C(O)=O)C)C)C)CC2)CC1)(C)C
Compound: Leucopelargonidin
SMILES: O1C(C(O)C(O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
Compound: Licoagroside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C=3C(=O)C=4C(OC3)=CC(O)=C(OC)C4)=CC(O)=C(OC)C2)CO
Compound: 3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid
SMILES: OC1C(C2C(C=3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)C)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: PUNCTAPORIN B
SMILES: OC12C(CC1C(CO)=CC=CC(O)(CC2)C)(C)C
Compound: 5,7-dihydroxy-2-phenyl-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=CC=C4
Compound: 3alpha,12beta-Dihydroxy-5beta-chol-6-en-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C=C3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: (2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-ol
SMILES: OC(C1=CC=C(OC)C=C1)/C=C/C2=CC=CC=C2
Compound: Artonin S
SMILES: O1C(C(O)(C)C)CC2=C(OC=3C(C2=O)=C(O)C(=C(OC)C3)CC=C(C)C)C4=C1C=C(O)C=C4
Compound: 7alpha,25-Dihydroxy-5beta-cholestan-3-one
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C/C=C/C(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Melilotigenin
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C(O)=O)C)=CC3)C)(CC2)C)(CC1)C)(CO)C
Compound: 4,6,3',4'-Tetrahydroxy-5-methylaurone
SMILES: O/1C2=C(C(O)=C(C(O)=C2)C)C(=O)\C1=C\C3=CC(O)=C(O)C=C3
Compound: 3,4,5-trihydroxy-6-(3,4,5-trihydroxycyclohex-1-ene-1-carbonyloxy)oxane-2-carboxylic acid
SMILES: O1C(OC(=O)C=2CC(O)C(O)C(O)C2)C(O)C(O)C(O)C1C(O)=O
Compound: 3-(2,4-dihydroxy-5-methoxyphenyl)propanoic acid
SMILES: O(C=1C=C(CCC(O)=O)C(O)=CC1O)C
Compound: 2-Cyclopentene-1-pentadec-9c-enoic acid
SMILES: OC(=O)CCCCCCC/C=C\CCCCCC1CCC=C1
Compound: 24-Nor-5beta-cholane-3alpha,7alpha,22,23-tetrol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C(O)CO)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: azobenzene
SMILES: c1ccc(cc1)N=Nc1ccccc1
Compound: 7,10-hexadecadienoic acid
SMILES: OC(=O)CCCCC/C=C/C\C=C\CCCCC
Compound: Annuolide E
SMILES: O1C2C3C(CCC3=C)C(C(O)CC2C(C1=O)C)=C
Compound: stigmasta-5,22E,25-trien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](CC)C(C)=C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 20S-Hydroxycholest-1-en-3,16-dione
SMILES: O[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)C=C4)[H])C)(CC2)[H])[H])(CC1=O)[H])C)[H])(CCCC(C)C)C
Compound: (9E)-Valenciaxanthin
SMILES: O1C2(C1(CC(O)CC2(C)C)C)/C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\CCCO)/C
Compound: 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(2-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=CC(CCC=3C(O)=CC=CC3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Heliantriol B2
SMILES: OC1C2(C(C3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC3)C)(C1)C)C(CC2)C(C)=C)CO
Compound: Suillin
SMILES: O(C1=C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)C(O)=C(O)C=C1)C(=O)C
Compound: 5-Hydroxyprimaquine
SMILES: O(C=1C=C(NC(CCCN)C)C=2N=CC=CC2C1O)C
Compound: 8-hydroxy-17-octadecene-10,12-diynoic acid
SMILES: OC(CCCCCCC(O)=O)CC#CC#CCCCC=C
Compound: LysoPA(a-25:0/0:0)
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: 2-{[hydroxy(3-hydroxy-5-methoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C1=CC(=CC(O)=C1)C(=O)NCC(O)=O)C
Compound: 19-Hydroxy-13-cis-retinoic acid
SMILES: OC\C(\C=C\C=1C(CCCC1C)(C)C)=C/C=C/C(/C)=C\C(O)=O
Compound: Morellinol
SMILES: O1C2(C34OC5=C(C(=O)C3=CC(CC4C1(C)C)C2=O)C(O)=C6C(OC(C=C6)(C)C)=C5CC=C(C)C)C/C=C(/CO)\C
Compound: 16-Hydroxy-3-oxo-12-oleanen-28-oic acid
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(=O)CC4)(C)C)C)CC=C2C5C1(CCC(C5)(C)C)C(O)=O)C)C
Compound: 2-{[hydroxy(3-hydroxy-4-methoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C1=C(O)C=C(C=C1)C(=O)NCC(O)=O)C
Compound: calicoferol E
SMILES: O=C1[C@H]([C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CC1)C)[H])CCC3=C(C=CC(O)=C3)C
Compound: 5-(4-hydroxy-3-methoxyphenyl)pentanoic acid
SMILES: O(C=1C=C(CCCCC(O)=O)C=CC1O)C
Compound: 13,14-dehydro-15-cyclohexyl Carbaprostacyclin
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C/CCCC(O)=O)[H])[H])C#CC3(O)CCCCC3
Compound: Leucyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC(C)C
Compound: methyl 12,13-epoxy-9,15-octadecadienoate
SMILES: O1C(C1C/C=C/CC)C/C=C/CCCCCCCC(OC)=O
Compound: 9-Heptadecynoic acid
SMILES: OC(=O)CCCCCCCC#CCCCCCCC
Compound: DG(14:0/0:0/17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)C[C@H](O)COC(=O)CCCCCCCCCCCCC
Compound: 5alpha-Cholestane-3beta,7alpha,12alpha,25,26-pentol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(CO)C)C)[H])[H])C
Compound: 1alpha,23R,25S,26-Tetrahydroxyvitamin D3
SMILES: O[C@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C[C@](O)(CO)C
Compound: Genistein 7-O-glucoside-4'-O-apioside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C4=CC=C(OC5OCC(O)(C5O)CO)C=C4)C(=O)C3=C(O)C2)CO
Compound: 13,14-dihydroxy-octadecanoic acid
SMILES: OC(CCCCCCCCCCCC(O)=O)C(O)CCCC
Compound: 3alpha,7alpha,16alpha-Trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H](CCCC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3,4,5-trihydroxy-6-(2-hydroxy-1,2-diphenylethoxy)oxane-2-carboxylic acid
SMILES: O1C(OC(C(O)C2=CC=CC=C2)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O
Compound: Hexadecyl ferulate
SMILES: O(CCCCCCCCCCCCCCCC)C(=O)/C=C/C1=CC(OC)=C(O)C=C1
Compound: DEHYDRO (11,12)URSOLIC ACID LACTONE
SMILES: O1[C@@]23C([C@]4(C([C@@]5(C(CC4)C([C@@H](O)CC5)(C)C)C)C=C2)C)(CC[C@@]6(C3C([C@@H](CC6)C)C)C1=O)C
Compound: Momordicinin
SMILES: O1C23C(C4(C(C5(C(CC4)C(C(=O)CC5)(C)C)C)C=C2)C)(CCC6(C3C(C(CC6)C)C)C1)C
Compound: Phosphoagmatine
SMILES: P(O)(O)(=O)N\C(=N\CCCCN)\N
Compound: 4-Hydroxy-3-methylbenzaldehyde
SMILES: OC1=C(C=C(C=C1)C=O)C
Compound: N-Methylmyosmine
SMILES: N1(CCC=C1C=2C=CC=NC2)C
Compound: 8-Amino-3,8-dideoxy-D-manno-octulosonate
SMILES: O1[C@@]([C@H](O)[C@H](O)CC1(O)C(O)=O)([C@H](O)CN)[H]
Compound: Nebramine
SMILES: O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CN
Compound: p-Coumaroyl-D-glucose
SMILES: O[C@@H]([C@H](O)[C@@H](O)C(=O)C(=O)/C=C/C1=CC=C(O)C=C1)[C@H](O)CO
Compound: Sinapoyl malate
SMILES: O(C(CC(O)=O)C(O)=O)C(=O)\C=C\C1=CC(OC)=C(O)C(OC)=C1
Compound: 2-(alpha-Hydroxypropyl)thiamine diphosphate
SMILES: S1C(=[N+](C(=C1CCOP(OP(O)(O)=O)(O)=O)C)CC=2C(=NC(=NC2)C)N)C(O)CC
Compound: 4,4'-dichlorobenzhydrol
SMILES: OC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
Compound: 4-methylumbelliferone beta-D-glucuronide
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2
Compound: trihazone A(2-)
SMILES: C=1(C(/C(=C/CC/C=C/C=C/C(CC)C)/C)=O)C(OC(C1[O-])CC([O-])=O)=O
Compound: trihazone D(1-)
SMILES: C=1(C(/C(=C/CC/C=C/C=C/C(CC)C)/C)=O)C(OC(C1[O-])=C)=O
Compound: 3beta-(2-diethylaminoethoxy)androst-5-en-17-one
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC
Compound: 3beta-(2-diethylaminoethoxy)androst-5-en-17-one(1+)
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCC[NH+](CC)CC
Compound: 3beta-(2-diethylaminoethoxy)androst-5-en-17-one hydrochloride
SMILES: Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC
Compound: Chenodeoxycholic acid glycine conjugate
SMILES: OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C
Compound: 7 alpha,26-Dihydroxy-4-cholesten-3-one
SMILES: OC1C2C3[C@@](C(CC3)[C@@H](CCCC(CO)C)C)(CCC2[C@@]4(C(C1)=CC(=O)CC4)C)C
Compound: (-)-Epicatechin 7-O-glucuronide
SMILES: O1[C@@H](OC=2C=C3O[C@@H]([C@H](O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 11a-Hydroxyprogesterone
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@](C1)(C(CC3)C(=O)C)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: 20a,22b-Dihydroxycholesterol
SMILES: O[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)CC(O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])([C@H](O)CCC(C)C)C
Compound: 13-Demethyl tacrolimus
SMILES: O1[C@]2([C@@H](O)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H]
Compound: Estriol-16-Glucuronide
SMILES: O(C1C(O)[C@@]2(C(C3C(CC2)C4=C(CC3)C=C(O)C=C4)C1)C)C5OC(C(O)C(O)C5O)C(O)=O
Compound: barium carbonate
SMILES: [Ba++].[O-]C([O-])=O
Compound: barium nitrate
SMILES: [Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: barium acetate
SMILES: [Ba++].CC([O-])=O.CC([O-])=O
Compound: dPreQ0 monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C#N)C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: ADG
SMILES: C1(C2=C(N=C(N1)N)NC=C2C(N)=O)=O
Compound: dADG
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(N)=O)C3OC(C(=C3)O)CO)=O
Compound: dADG monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(=O)N)C3OC(C(=C3)O)COP(=O)([O-])O)=O
Compound: dpreQ1
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C[NH3+])C3OC(C(=C3)O)CO)=O
Compound: dPreQ1 monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C[NH3+])C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: dCDG
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(O)=O)C3OC(C(=C3)O)CO)=O
Compound: dCDG monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2C(=O)O)C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: DG
SMILES: C1(C2=C(N=C(N1)N)NC=C2)=O
Compound: dDG
SMILES: C1(C2=C(N=C(N1)N)N(C=C2)C3OC(C(=C3)O)CO)=O
Compound: dDG monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2)C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: mpreQ1
SMILES: C1(C2=C(N=C(N1)N)NC=C2CNC)=O
Compound: dmPreQ1
SMILES: C1(C2=C(N=C(N1)N)N(C=C2CNC)C3OC(C(=C3)O)CO)=O
Compound: dmPreQ1 monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2CNC)C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: fpreQ1
SMILES: C1(C2=C(N=C(N1)N)NC=C2CNC=O)=O
Compound: dfPreQ1
SMILES: C1(C2=C(N=C(N1)N)N(C=C2CNC=O)C3OC(C(=C3)O)CO)=O
Compound: dfPreQ1 monophosphate
SMILES: C1(C2=C(N=C(N1)N)N(C=C2CNC=O)C3OC(C(=C3)O)COP(=O)([O-])[O-])=O
Compound: ergotamine(1+)
SMILES: [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O
Compound: SM(d18:0/22:1(13Z))
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: TG(a-25:0/i-18:0/a-17:0)[rac]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCCCC(CC)C)C(=O)CCCCCCCCCCCCCCC(C)C
Compound: PC(18:0/20:2(11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: 17beta-estradiol 17-sulfate(1-)
SMILES: [H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]
Compound: caesium formate
SMILES: [Cs+].[H]C([O-])=O
Compound: epitestosterone sulfate(1-)
SMILES: C1C2=CC(CC[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@H]4OS(=O)([O-])=O)[H])C)[H])C)=O
Compound: testosterone sulfate(1-)
SMILES: [H][C@@]12CC[C@H](OS([O-])(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Compound: C3-C12L
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
Compound: CF4-C12L
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
Compound: 4-methylumbelliferone sulfate
SMILES: OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O
Compound: N-(1-hydroxyoctadecan-2-yl)tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCCCC
Compound: 2alpha-hydroxytaxusin
SMILES: [H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O
Compound: 2alpha,7beta-dihydroxytaxusin
SMILES: [H][C@@]1(C[C@@]2([H])[C@@H](O)[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O
Compound: CF4-C182L
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
Compound: CF3-C182L
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
Compound: imipenem zwitterion
SMILES: [H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O
Compound: 1-hydroxy-4-oxahomoadamantan-5-one
SMILES: OC12CC3CC(C1)OC(=O)C(C3)C2
Compound: alpha-L-Fucp-(1->6)-[beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->6)-[beta-D-GlcpNAc-(1->4)]-beta-D-GlcNAc
SMILES: O([C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO
Compound: calcium tartrate
SMILES: [Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H]
Compound: calcium citrate
SMILES: [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: dasatinib(1+)
SMILES: CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CC[NH+](CCO)CC1
Compound: fructooligosaccharide
SMILES: O([C@@]1(O[C@@]([C@@](O[H])([C@@]1(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]2(O[C@@]([C@@](O[H])([C@@]2(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]3(O[C@@]([C@@](O[H])([C@@]3(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]4(O[C@@]([C@@](O[H])([C@@]4(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]5(O[C@@]([C@@](O[H])([C@@]5(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]6(O[C@@]([C@@](O[H])([C@@]6(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C([C@@]7(OC([C@@]8(OC([C@]9(O[C@@]([C@@](O[H])([C@@]9(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%10(O[C@@]([C@@](O[H])([C@@]%10(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%11(O[C@@]([C@@](O[H])([C@@]%11(O[H])[H])[H])(C(O[H])([H])[H])[H])O[C@]%12(O[C@@]([C@@](O[H])([C@](O[H])([C@]%12(O[H])[H])[H])[H])(C(O[H])([H])[H])[H])[H])([H])[H])([H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]8(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]7(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H]
Compound: mucilages A
SMILES: O(C1=C(C(OC([H])([H])[H])=C(C(=C1[H])/C(=C(/C2=C(C(O[H])=C(O[H])C(=C2[H])[H])[H])\[H])/[H])[H])\C(=C(\C(C([H])([H])[H])(C([H])([H])[H])[H])/[H])\[H])C([H])([H])[H]
Compound: pepstatin A(1-)
SMILES: [C@@H](NC([C@@H](NC([C@@H](NC(CC(C)C)=O)C(C)C)=O)C(C)C)=O)([C@H](CC(N[C@H](C(N[C@H]([C@H](CC(=O)[O-])O)CC(C)C)=O)C)=O)O)CC(C)C
Compound: 6-Alpha Naloxol
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)CC=C)(CC5=C4C1=C(O)C=C5)[H])CC[C@@H]2O)[H]
Compound: LPG 16:2
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCC)(OCC(O)CO)(O)=O
Compound: ACar 22:5
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC