MonarchInit/C3PO huggingface dataset:
Compound: TG(20:0/20:3n6/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
SMILES: CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1
Compound: TG(22:0/20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(20:0/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[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\CCCCCC
Compound: TG(18:0/20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(18:0/20:3n6/22:4(7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)CC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: TG(20:0/20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[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
Compound: TG(18:0/20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/22:2(13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(20:3n6/20:0/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: homocysteine
SMILES: NC(CCS)C(O)=O
Compound: TG(20:3n6/18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(18:3(6Z,9Z,12Z)/24:1(15Z)/18:3(9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(24:0/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(18:3(6Z,9Z,12Z)/24:0/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(18:3(6Z,9Z,12Z)/22:0/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](COC(=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\CCCCC
Compound: TG(20:0/18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Hydroxy-alpha-sanshool
SMILES: OC(CNC(=O)/C=C/CC\C=C/C=C/C=C/C)(C)C
Compound: 3-methylpyrrolo[1,2-a]pyrazine
SMILES: CC1=CN2C=CC=C2C=N1
Compound: L-2-Amino-3-methylenehexanoic acid
SMILES: OC(=O)C(N)C(CCC)=C
Compound: Zymonic acid
SMILES: O1C(C=C(O)C1=O)(C)C(O)=O
Compound: m-cresol
SMILES: Cc1cccc(O)c1
Compound: 2-Carboxy-5,7-dimethyl-4-octanolide
SMILES: O1C(C(CC(C)C)C)CC(C1=O)C(O)=O
Compound: Feruloyl-2-hydroxyputrescine
SMILES: OC(CCN)CNC(=O)/C=C/C1=CC(OC)=C(O)C=C1
Compound: alpha-Triticene
SMILES: O=C/C=C\C(CCCCCCCCCC)=C
Compound: beta-Triticene
SMILES: O=C/C=C\C=C\CCCCCCCCCC
Compound: (6Z,9Z)-6,9-Pentadecadien-2-one
SMILES: O=C(CCC/C=C/C/C=C\CCCCC)C
Compound: Norbuprenorphine
SMILES: O1[C@@]2([C@]34[C@]5(C[C@@]([C@]2(OC)CC5)([C@](O)(C(C)(C)C)C)[H])[C@](NCC3)(CC6=C4C1=C(O)C=C6)[H])[H]
Compound: beta1-Chaconine
SMILES: O(C1CC=2C(C3C(C4C(C5C(N6C(C5C)CCC(C6)C)C4)(CC3)C)CC2)(CC1)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO
Compound: Anofinic acid
SMILES: O1C(C=CC2=C1C=CC(=C2)C(O)=O)(C)C
Compound: Vanillin 4-sulfate
SMILES: S(OC1=C(OC)C=C(C=C1)C=O)(O)(=O)=O
Compound: 1,8-Octanedithiol
SMILES: SCCCCCCCCS
Compound: L-glutamic 5-semialdehyde
SMILES: [H]C(=O)CC[C@H](N)C(O)=O
Compound: (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)
SMILES: O(C1C2C(C(CC(OC(=O)/C=C(/CC)\C)C2=C)C(C)C)C(C1=O)C(O)C)C(=O)C(CC)C
Compound: Citronellyl anthranilate
SMILES: O(CCC(CCC=C(C)C)C)C(=O)C=1C(N)=CC=CC1
Compound: Undecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCC
Compound: 6-Deoxyfagomine
SMILES: OC1C(NCCC1O)C
Compound: N-despropyl ropinirole
SMILES: O=C1NC=2C(=C(CCNCCC)C=CC2)C1
Compound: STM2457
SMILES: O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1
Compound: N-Methylserine
SMILES: OC[C@H](NC)C(O)=O
Compound: 3,5-Dimethoxyaniline
SMILES: O(C1=CC(OC)=CC(N)=C1)C
Compound: (3Z)-12-Hydroxy-3-dodecenoic acid
SMILES: OCCCCCCCC/C=C/CC(O)=O
Compound: (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione
SMILES: [H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)O
Compound: CP-24879
SMILES: O(CCC(C)C)C1=CC=C(N)C=C1
Compound: 2-NMC
SMILES: O=C(N(C1=CC=C(C=C1)C)C)C(C)C
Compound: Laurolactam
SMILES: O=C1NCCCCCCCCCCC1
Compound: HET0016
SMILES: ON\C=N\C1=C(C=C(CCCC)C=C1)C
Compound: C10-LAS (TENTATIVE)
SMILES: S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1
Compound: 6,18,19-Trihydroxytrachyloban-2-one
SMILES: OC1CC23C(CC4C(C4C2)(C3)C)C5(C1C(CC(=O)C5)(CO)CO)C
Compound: 2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
SMILES: OC=1C(C(C)(C)C)=CC(=CC1CC2=C(O)C(C(C)(C)C)=CC(=C2)C)C
Compound: (5S)-5-Acetyl-1-benzyl-2-pyrrolidinone
SMILES: O=C1N([C@@H](CC1)C(=O)C)CC2=CC=CC=C2
Compound: N-Desmethyltramadol
SMILES: OC1(C(CCCC1)CNC)C2=CC(OC)=CC=C2
Compound: PPG n4
SMILES: O(C(COC(CO)C)C)CC(OCC(O)C)C
Compound: PV9
SMILES: O=C(C(N1CCCC1)CCCCCC)C2=CC=CC=C2
Compound: Luotonin A
SMILES: O=C1N2CC=3C(=NC=4C(C3)=CC=CC4)C2=NC=5C1=CC=CC5
Compound: Bis(methylbenzylidene)sorbitol
SMILES: O[C@@H]([C@H](O)[C@@H](O)C(O)=C(C1=CC=CC=C1)C)[C@H](O)C(O)=C(C2=CC=CC=C2)C
Compound: SSR161421
SMILES: O=C(NC1=NC=2C(C(NCC3=CC=CC=C3)=C1C#N)=CC=CC2)C4=CC=C(OC)C=C4
Compound: Methyl (1S,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILES: O(C1C[C@@](O)(C[C@@H](O)[C@H]1O)C(OC)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: chaetoglobosin P
SMILES: [H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2
Compound: 2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: [H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O
Compound: S-propionyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CC
Compound: S-malonyl-4'-phosphopantetheine(3-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CC([O-])=O
Compound: S-succinyl-4'-phosphopantetheine(3-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC(=O)[O-]
Compound: N-geranyl-L-glutamate(1-)
SMILES: O=C([O-])[C@@H]([NH2+]C/C=C(/CCC=C(C)C)\C)CCC(=O)[O-]
Compound: N-(7'-carboxy-7'-demethylgeranyl)-L-glutamate(2-)
SMILES: O=C([O-])[C@@H]([NH2+]C/C=C(/CC/C=C(/C(=O)[O-])\C)\C)CCC(=O)[O-]
Compound: isodomoate A(2-)
SMILES: [NH2+]1[C@@H]([C@H]([C@H](C1)\C(\C)=C/C/C=C(\C)/C([O-])=O)CC([O-])=O)C([O-])=O
Compound: (E)-4-(trimethylammonio)but-2-enoate
SMILES: C[N+](C)(C)C\C=C\C([O-])=O
Compound: 1-nonadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C
Compound: 1-nonadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine
SMILES: [C@](COC(CCCCCCCCCCCCCCCCCC)=O)(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: pantocin A
SMILES: [H][C@]1(C=CC2=CC[C@H](N)C(=O)N12)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: lithium hexafluorophosphate
SMILES: [Li+].F[P-](F)(F)(F)(F)F
Compound: sodium hexafluorophosphate
SMILES: [Na+].F[P-](F)(F)(F)(F)F
Compound: 1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
SMILES: OC(=O)C1NC(C=2NC=3C(C2C1)=CC=CC3)C4=CC=CC=C4
Compound: N-(4-Hydroxypentyl)-3-carboxyindole
SMILES: OC(CCCN1C=2C(C(=C1)C(O)=O)=CC=CC2)C
Compound: 2,2,6,6-Tetramethyl-1-piperidinol
SMILES: ON1C(CCCC1(C)C)(C)C
Compound: Methyl 2-(naphthalen-2-yl)-2-(piperidin-2-yl)acetate
SMILES: O(C(=O)[C@@H]([C@@]1(NCCCC1)[H])C2=CC=3C(C=C2)=CC=CC3)C
Compound: 5-Dihydrobenzofuranpyrovalerone
SMILES: O=C(C(N1CCCC1)CCC)C2=CC=3CCOC3C=C2
Compound: (6Z)-octenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCC/C=C\C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: S-(6Z-octenoyl)-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCC/C=C\C
Compound: S-4,8-dimethylnonanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCC(CCCC(C)C)C)=O
Compound: S-(9Z,12Z,15Z-octadecatrienoyl)-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: S-(9Z,12Z-octadecadienoyl)-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: S-(9Z-hexadecenoyl)-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCC
Compound: S-(9Z-tetradecenoyl)-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCC
Compound: CDP
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: cholate 7-sulfate(2-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C
Compound: glycocholate 7-sulfate(2-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C
Compound: taurocholate 7-sulfate(2-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C
Compound: chenodeoxycholate 7-sulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: taurochenodeoxycholate 7-sulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C
Compound: alpha-muricholate 7-sulfate(2-)
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC([O-])=O)C)[H])[H])[H])C)[H])O
Compound: itaconate(2-)
SMILES: C(C(CC([O-])=O)=C)([O-])=O
Compound: tauro-alpha-muricholate(1-)
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O
Compound: tauro-alpha-muricholate 7-sulfate(2-)
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)OS([O-])(=O)=O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O
Compound: 1,2-dilinoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(OCC[NH3+])(=O)[O-]
Compound: N-octadecanoyl-C17-sphingosine
SMILES: OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC
Compound: Delta-Hexanolactone
SMILES: O1C(CCCC1=O)C
Compound: 2-[(Methylthio)methyl]-2-butenal
SMILES: S(C/C(=C/C)/C=O)C
Compound: 1H-pyrazole
SMILES: N1C=CC=N1
Compound: (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid
SMILES: OC(C(C(N)C(O)=O)C)C
Compound: Hydroxyglutarate
SMILES: O(O)C(=O)CCCC([O-])=O
Compound: Venoterpine
SMILES: OC1C(C2=C(C1)C=CN=C2)C
Compound: 2-Isopropyl-1,4-benzenediol
SMILES: OC1=C(C(C)C)C=C(O)C=C1
Compound: 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine
SMILES: O(CC(C)C)C1=NC=CN=C1
Compound: (E)-S-1-Propenyl thiosulfate
SMILES: S(S/C=C/C)(O)(=O)=O
Compound: 1-(2-Thienyl)-1,2-propanedione
SMILES: S1C(C(=O)C(=O)C)=CC=C1
Compound: 3-Methyl-4-phenyl-3-buten-2-one
SMILES: O=C(\C(=C\C1=CC=CC=C1)\C)C
Compound: Propylhydroxypentanoic acid
SMILES: OC(CCC)(CCC)C(O)=O
Compound: 4-Acetylimidazo[4,5-c]pyridine
SMILES: O=C(C1=NC=CC=2NC=NC21)C
Compound: dehydroascorbic acid
SMILES: OCC(O)C1OC(=O)C(=O)C1=O
Compound: Hydroxyadipate
SMILES: O(O)C(=O)CCCCC([O-])=O
Compound: 3-Isopropyl-2-methoxy-5-methylpyrazine
SMILES: O(C1=NC=C(N=C1C(C)C)C)C
Compound: (S)-Spinacine
SMILES: OC(=O)C1NCC=2NC=NC2C1
Compound: 2,6-Dimethoxy-4-methylphenol
SMILES: O(C1=CC(=CC(OC)=C1O)C)C
Compound: 3-Acetyl-2,7-naphthyridine
SMILES: O=C(C1=NC=C2C(=C1)C=CN=C2)C
Compound: Ne,Ne dimethyllysine
SMILES: OC(=O)C(N)CCCCN(C)C
Compound: 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
SMILES: O1C2(OC(C=C2)(C)C)C=CC1(C)C
Compound: beta-O-Methylynephrine
SMILES: O(C(CNC)C1=CC=C(O)C=C1)C
Compound: Amyl 2-furoate
SMILES: O(CCCCC)C(=O)C=1OC=CC1
Compound: Pyrocoll
SMILES: O=C1N2C(C(=O)N3C1=CC=C3)=CC=C2
Compound: mono(2-ethylhexyl) phthalate
SMILES: CCCCC(CC)COC(=O)c1ccccc1C(O)=O
Compound: 1-Methoxy-1H-indole-3-acetonitrile
SMILES: O(N1C=2C(C(=C1)CC#N)=CC=CC2)C
Compound: Acetyl-Glu
SMILES: OC(=O)C(NC(=O)C)CCC(O)=O
Compound: 7-Methoxy-6-methyl-2H-1-benzopyran-2-one
SMILES: O1C2=C(C=C(C(OC)=C2)C)C=CC1=O
Compound: (R)-Shinanolone
SMILES: OC1CCC(=O)C2=C1C=C(C=C2O)C
Compound: 2,6-Diisopropyl-3-methylphenol
SMILES: OC=1C(C(C)C)=C(C=CC1C(C)C)C
Compound: (R)-3-Hydroxy-5-phenylpentanoic acid
SMILES: OC(CCC1=CC=CC=C1)CC(O)=O
Compound: 9H-Carbazole-3-carboxaldehyde
SMILES: O=CC1=CC=2C=3C(NC2C=C1)=CC=CC3
Compound: 2-hydroxymexiletine
SMILES: O(CC(N)C)C=1C(=CC=CC1C)CO
Compound: 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine
SMILES: O(C1=NC(OC)=C(N=C1C(C)C)C)C
Compound: (Z)-4-Dodecenal
SMILES: O=CCC/C=C\CCCCCCC
Compound: 5,6-dihydroquinoline-2,5,6-triol
SMILES: OC1C=Cc2nc(O)ccc2C1O
Compound: 2-(2-Methylpropoxy)naphthalene
SMILES: O(CC(C)C)C1=CC=2C(C=C1)=CC=CC2
Compound: Spermine dialdehyde
SMILES: O=CCCNCCCCNCCC=O
Compound: 4-Heptenal diethyl acetal
SMILES: O(C(OCC)CC/C=C\CC)CC
Compound: 6-Acetyl-2,2-dimethyl-2H-1-benzopyran
SMILES: O1C(C=CC2=C1C=CC(=C2)C(=O)C)(C)C
Compound: Daucic acid
SMILES: O1C(C(O)C(O)C=C1C(O)=O)C(O)=O
Compound: 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one
SMILES: OC1(C(O)C(O)=C(OC)C(=O)C1)CO
Compound: (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol
SMILES: OC(C(O)(C)C)CCC(C(O)CO)=C
Compound: 1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione
SMILES: O=C(C=1N2CCCC2=CC1)CCC(=O)C
Compound: 5-Sulfoxymethylfurfural
SMILES: S(OCC=1OC(=CC1)C=O)(O)(=O)=O
Compound: Agrocybenine
SMILES: O=C1C(N=C2CC(NC2=C1C)(C)C)(C)C
Compound: (2R,2'S)-Isobuteine
SMILES: S(CC(C)C(O)=O)CC(N)C(O)=O
Compound: Labienoxime
SMILES: O/N=C(\C(C/C=C(\C)/C=C)(C)C)/C(C)C
Compound: Mukonal
SMILES: OC1=CC=2NC=3C(C2C=C1C=O)=CC=CC3
Compound: 3-Methoxytyrosine
SMILES: O(C=1C=C(CC(N)C(O)=O)C=CC1O)C
Compound: Glycyl-Histidine
SMILES: OC(=O)C(NC(=O)CN)CC=1NC=NC1
Compound: 10-Undecenyl acetate
SMILES: O(CCCCCCCCCC=C)C(=O)C
Compound: 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal
SMILES: OC1=C(CC=C(C)C)C=C(C=C1)/C=C/C=O
Compound: Nookatone
SMILES: O=C1CC(C2(CC(CCC2=C1)C(C)=C)C)C
Compound: 8,8-Dimethoxy-2,6-dimethyl-2-octanol
SMILES: OC(CCCC(CC(OC)OC)C)(C)C
Compound: N-Deschlorobenzoyl indomethacin
SMILES: O(C1=CC=2C(=C(NC2C=C1)C)CC(O)=O)C
Compound: Tanakamine
SMILES: OC(C(C=1C=2C(NC1)=CC=CC2)CO)(C)C
Compound: Elenolide
SMILES: O1C(=O)C[C@H](C(=C1)C(OC)=O)/C(=C\C)/C=O
Compound: Diplosporin
SMILES: O[C@H]1[C@@H](CCC=2OC=C(C(=O)C12)CO)CC
Compound: Epoxyeremopetasinorol
SMILES: O1[C@@]2([C@]3([C@@](C[C@]12C(=O)C)(CC[C@H](O)[C@@H]3C)[H])C)[H]
Compound: 5,10-Pentadecadien-1-ol
SMILES: OCCCC\C=C\CCC/C=C/CCCC
Compound: 3,4,5-Trimethoxyphenyl acetate
SMILES: O(C1=C(OC)C=C(OC(=O)C)C=C1OC)C
Compound: Allixin
SMILES: O1C(CCCCC)=C(O)C(=O)C(OC)=C1C
Compound: Metyrapol
SMILES: OC(C(C=1C=CC=NC1)(C)C)C=2C=CC=NC2
Compound: 4-Chloro-6,7-dimethoxy-2-benzoxazolinone
SMILES: ClC1=C2NC(OC2=C(OC)C(OC)=C1)=O
Compound: bis(2-methyl-4,5-dihydro-3-furyl) disulfide
SMILES: CC1=C(CCO1)SSC1=C(C)OCC1
Compound: N-isopropylammelide
SMILES: CC(C)Nc1nc(O)nc(O)n1
Compound: (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid
SMILES: OC(=O)C1NC(C=2NC=3C(C2C1)=CC=CC3)C
Compound: Arginyl-Glycine
SMILES: O=C(NCC(O)=O)C(N)CCCN=C(N)N
Compound: Hexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan]
SMILES: S1C2(SC3C1C(OC3)C)C(OCC2)C
Compound: Glycerol 1-propanoate diacetate
SMILES: O(C(COC(=O)CC)COC(=O)C)C(=O)C
Compound: Pterosin O
SMILES: O=C1[C@@H](CC2=C1C(=C(C(=C2)C)CCOC)C)C
Compound: (10S,11S)-Pterosin C
SMILES: OC1C(C(=O)C2=C1C=C(C(=C2C)CCO)C)C
Compound: 6-Succinoaminopurine
SMILES: O=C(NC1=NC=NC=2N=CNC12)CCC(O)=O
Compound: Dillapional
SMILES: O1C2=C(OC1)C=C(C(OC)=C2OC)/C=C/C=O
Compound: 2-Amino-5-benzoylbenzimidazole
SMILES: O=C(C1=CC=2NC(=NC2C=C1)N)C3=CC=CC=C3
Compound: Geranyl 3-methylbutanoate
SMILES: O(C(=O)CC(C)C)C\C=C(\CCC=C(C)C)/C
Compound: 6-lactoyl-5,6,7,8-tetrahydropterin
SMILES: CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1
Compound: 2-(Ethylsulfinylmethyl)phenyl methylcarbamate
SMILES: S(=O)(CC=1C(OC(=O)NC)=CC=CC1)CC
Compound: Genipinic acid
SMILES: O1C(O)C=2C(CCC2C1)C(C(OC)=O)C(O)=O
Compound: (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol
SMILES: OC(\C=C\CCCCCC=C)C#CC#C/C=C\C
Compound: 4-Acetyl-6-tert-butyl-1,1-dimethylindane
SMILES: O=C(C1=C2C(C(CC2)(C)C)=CC(C(C)(C)C)=C1)C
Compound: Alanyl-Arginine
SMILES: OC(=O)C(NC(=O)C(N)C)CCCN=C(N)N
Compound: 2-Oxo-5,11(13)-eudesmadien-12,8-olide
SMILES: O1C2CC3(C(C(CC(=O)C3)C)=CC2C(C1=O)=C)C
Compound: alpha-Amylcinnamyl acetate
SMILES: O(C\C(\CCCCC)=C/C1=CC=CC=C1)C(=O)C
Compound: Glutamyl-Threonine
SMILES: O[C@H]([C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O)C
Compound: Glutaminyl-Threonine
SMILES: OC(C(NC(=O)C(N)CCC(=O)N)C(O)=O)C
Compound: Coriandrone E
SMILES: O1[C@H]([C@H](O)C=2C(=C(OC)C3=C(OC=C3)C2)C1=O)C
Compound: D-nopaline
SMILES: NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: Prenyl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC=C(C)C)CO
Compound: Isopropyl citrate
SMILES: OC(CC(=O)C)(CC(O)=O)C(O)=O.OC(C)C
Compound: (Z)-9-Cycloheptadecen-1-one
SMILES: O=C1CCCCCCCC=CCCCCCCC1
Compound: (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene
SMILES: OC1=CC=C(/C=C\C/C=C\C2=CC=C(O)C=C2)C=C1
Compound: 13-Heptadecyn-1-ol
SMILES: OCCCCCCCCCCCCC#CCCC
Compound: Homoanserine
SMILES: OC(=O)[C@@H](NC(=O)CCCN)CC=1N(C=NC1)C
Compound: (+)-Setoclavine
SMILES: OC1(CN(C2C(C3=C4C(C2)=CNC4=CC=C3)=C1)C)C
Compound: 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol
SMILES: OC(C1=NC=CC2=C1NC=3C2=CC=CC3)CCCO
Compound: 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol
SMILES: O(C(C(O)C)C=1C(OC)=CC(OC)=C(OC)C1)C
Compound: Falcarindione
SMILES: O=C(\C=C\CCCCCCC)C#CC#CC(=O)C=C
Compound: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
SMILES: OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O
Compound: Ipomeatetrahydrofuran
SMILES: O1C(CCC1C(CCO)C)(CC(=O)CC(C)C)C
Compound: Linalyl benzoate
SMILES: O(C(CCC=C(C)C)(C)C=C)C(=O)C1=CC=CC=C1
Compound: 10-Hydroxymyristic acid methyl ester
SMILES: OC(CCCCCCCCC(OC)=O)CCCC
Compound: Celerin
SMILES: O1C2=C(C(C(C)(C)C=C)=CC(OC)=C2O)C=CC1=O
Compound: 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one
SMILES: OC1(C2=C(C(C(C)C)=CC1=O)C=C(C(OC)=C2)C)C
Compound: Cedryl acetate
SMILES: O([C@]1([C@]2(C([C@]3([C@@](C2)([C@@H](CC3)C)CC1)[H])(C)C)[H])C)C(=O)C
Compound: (+-)-(Z)-2-(5-Tetradecenyl)cyclobutanone
SMILES: O=C1C(CC1)CCCC/C=C\CCCCCCCC
Compound: 7-Methoxy-2-methylisoflavone
SMILES: O1C2=C(C(=O)C(=C1C)C3=CC=CC=C3)C=CC(OC)=C2
Compound: Serinyl-Tyrosine
SMILES: OC(=O)C(NC(=O)C(N)CO)CC1=CC=C(O)C=C1
Compound: Acetylcarnosine
SMILES: OC(=O)[C@H](NC(=O)CCNC(=O)C)CC=1NC=NC1
Compound: pentalenene
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2
Compound: 7(14)-Bisabolene-2,3,10,11-tetrol
SMILES: OC1(C(O)CC(CC1)C(CCC(O)C(O)(C)C)=C)C
Compound: Glutamyl-Glutamate
SMILES: O=C(NC(CCC([O-])=O)C([O-])=O)C([NH3+])CCC([O-])=O
Compound: 1b-Furanoeudesm-4(15)-en-1-ol acetate
SMILES: O(C1C2(C(CC3=C(OC=C3C)C2)C(CC1)=C)C)C(=O)C
Compound: Ascochitine
SMILES: O1C([C@H](CC)C)=C(C=2C(=C1)C(O)=C(C(=O)C2)C(O)=O)C
Compound: DOPA sulfate
SMILES: S(OC=1C=C(C[C@H](N)C(O)=O)C=CC1O)(O)(=O)=O
Compound: Dinorcapsaicin
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CC\C=C\C(C)C
Compound: Gravolenic acid
SMILES: O1C(C(O)(C)C)CC2=C1C(=CC(O)=C2O)/C=C/C(O)=O
Compound: (S)-5,7-Dihydroxy-6,8-dimethylflavanone
SMILES: O1C(CC(=O)C=2C1=C(C(O)=C(C2O)C)C)C3=CC=CC=C3
Compound: 3'-Methoxyfukiic acid
SMILES: OC(CC1=CC(OC)=C(O)C=C1)(C(O)C(O)=O)C(O)=O
Compound: Melilotocarpan B
SMILES: O1C2C(C3=C1C=C(O)C=C3)COC4=C2C=CC(OC)=C4O
Compound: 17alpha-hydroxyprogesterone
SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Compound: Avocadene
SMILES: OC(CCCCCCCCCCCC=C)CC(O)CO
Compound: 5,6-Dihydro-11-methoxyyangonin
SMILES: O1C(CC(OC)=CC1=O)/C=C\C2=CC(OC)=C(OC)C=C2
Compound: [6]-Dehydrogingerdione
SMILES: O=C(CCCCC)CC(=O)/C=C/C1=CC(OC)=C(O)C=C1
Compound: (all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one
SMILES: OC1=CC=C(C=C1)/C=C\C(=O)\C=C\C=C\C2=CC=C(O)C=C2
Compound: Cyclocalopin F
SMILES: O1[C@]2(O[C@]3(C[C@]2([C@@]4([C@]1(C(OC[C@H]4C)=O)[H])[H])[C@@H](O)C(=O)C3=C)[H])C
Compound: DHAP(8:0)
SMILES: P(OCC(=O)COC(=O)CCCCCCC)(O)(O)=O
Compound: 5-[(4-Hydroxypheny)ethenyl]-2-(3-methyl-1-butenyl)-1,3-benzenediol
SMILES: OC1=C(\C=C\C(C)C)C(O)=CC(=C1)/C=C\C2=CC=C(O)C=C2
Compound: L-Menthone 1,2-glycerol ketal
SMILES: O1C2(OCC1CO)[C@@H](CC[C@H](C2)C)C(C)C
Compound: Toxin T2 tetrol
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(C(O)C4)C)CO)C)C1
Compound: 2-(3-Hydroxyphenyl)ethanol 1'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCC2=CC(O)=CC=C2)CO
Compound: 1,2-benzoquinone
SMILES: O=C1C=CC=CC1=O
Compound: Myrigalone E
SMILES: O(C1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C(OC)=C1)C)C
Compound: Threoninyl-Tryptophan
SMILES: OC(C(N)C(=O)NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O)C
Compound: Syndesine
SMILES: OC(CCC(N)C(O)=O)C/N=C/C(O)CCC(N)C(O)=O
Compound: Naematolone
SMILES: OC1C2C(CC2C(C(=O)C(OC(=O)C)C=C(C1=O)C)=C)(C)C
Compound: 8-Acetylegelolide
SMILES: O1C2C(C(OC(=O)C)CC(O)(C=3C2=C(OC3)C)C)C(C1=O)C
Compound: ACRL Toxin II
SMILES: OC(C(C=1OC(=O)C=C(O)C1)C)/C=C\C(C(O)/C(/C)=C/C)C
Compound: Methylgingerol
SMILES: OC(CCCCC)CC(=O)CCC1=CC(OC)=C(OC)C=C1
Compound: Obtusilactone A
SMILES: O1C(=O)/C(=C\CCCCCCCCCCCCC)/[C@H](O)C1=C
Compound: 3-oxobrimonidine
SMILES: BrC=1C=2NC(=O)CNC2C=CC1NC=3NCCN3
Compound: N-Hexadecanoylpyrrolidine
SMILES: O=C(N1CCCC1)CCCCCCCCCCCCCCC
Compound: 4-methylcatechol
SMILES: Cc1ccc(O)c(O)c1
Compound: 2,3-Dehydrosalvipisone
SMILES: OC1=C(C(C)C)C(=O)C(=O)C2=C1C=CC(=C2C/C=C/C(C)=C)C
Compound: (R)-2-Hydroxysterculic acid
SMILES: OC(CCCCCCC1=C(C1)CCCCCCCC)C(O)=O
Compound: 3D,7D,11D-Phytanic acid
SMILES: OC(=O)C[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
Compound: Menadiol dibutyrate
SMILES: O(C=1C=2C(C(OC(=O)CCC)=CC1C)=CC=CC2)C(=O)CCC
Compound: (-)-trans-Carveol glucoside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2C[C@@H](CC=C2C)C(C)=C
Compound: Rhazidigenine Nb-oxide
SMILES: [O-][N+]12CC(CCC1)(CCC3=NC=4C(C3(O)CC2)=CC=CC4)CC
Compound: Citpressine II
SMILES: O(C=1C=2N(C3=C(C(=O)C2C=CC1OC)C(O)=CC(OC)=C3)C)C
Compound: 10-Hydroxy-8-nor-2-fenchanone glucoside
SMILES: O(CC12CC(C(C1=O)C)CC2)C3OC(C(O)C(O)C3O)CO
Compound: Isopulegone caffeate
SMILES: O(CC1CCC(CC1)C(C)=C)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: 5'-Carboxy-alpha-chromanol
SMILES: O1[C@@](CCC2=C1C(=C(C(O)=C2C)C)C)(CCCC(C)C(O)=O)C
Compound: DHAP(10:0)
SMILES: P(OCC(=O)COC(=O)CCCCCCCCC)(O)(O)=O
Compound: AF Toxin II
SMILES: O1C(C1)(C(OC(=O)C(O)C(CC)C)/C=C/C=C/C=C/C(O)=O)C
Compound: trans-o-Coumaric acid 2-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=CC=CC2)/C=C/C(O)=O)CO
Compound: 1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/COC)CO
Compound: (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol
SMILES: O1C2(OC)CC3C(C(C(O)CC3)C)(C(OC)C2=C(C1OC)C)C
Compound: 15beta-Hydroxydesogestrel
SMILES: OC1([C@@]2(C([C@]3(C([C@@]4(C(CC3)=CC(O)CC4)[H])C(C2)=C)[H])CC1)CC)C#C
Compound: N-(4-Hydroxycinnamoyl)tyrosine
SMILES: OC(=O)C(NC(=O)/C=C/C1=CC=C(O)C=C1)CC2=CC=C(O)C=C2
Compound: (+)-O-Methylarmepavine
SMILES: O(C=1C=C2C(N(CCC2=CC1OC)C)CC3=CC=C(OC)C=C3)C
Compound: (R)-Marmin
SMILES: OC(C(O)CC/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)(C)C
Compound: Licoagrochalcone B
SMILES: O1C(C=CC2=C1C=CC(=C2OC)/C=C/C(=O)C3=CC=C(O)C=C3)(C)C
Compound: 2'-deoxyadenosine
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Compound: Omega-Carboxy-trinor-leukotriene B4
SMILES: O[C@H](CCCC(O)=O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(O)=O
Compound: Linocinnamarin
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C(OC)=O)CO
Compound: 5-Deoxymyricanone
SMILES: O(C1=C2C=3C=C(CCC(=O)CCCCC(=C2)C=C1OC)C=CC3O)C
Compound: Plastoquinone 3
SMILES: O=C1C(C/C=C(\CC\C=C(\CCC=C(C)C)/C)/C)=CC(=O)C(=C1C)C
Compound: MG(P-18:0e/0:0/0:0)
SMILES: O(/C=C\CCCCCCCCCCCCCCCC)C[C@@H](O)CO
Compound: N-desmethylrosiglitazone
SMILES: S1C(CC2=CC=C(OCCNC=3N=CC=CC3)C=C2)C(=O)NC1=O
Compound: Niazinin A
SMILES: S=C(OC)NCC1=CC=C(OC2OC(C(O)C(O)C2O)C)C=C1
Compound: (-)-erythro-Anethole glycol 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C(O)C)C2=CC=C(OC)C=C2)CO
Compound: 10,20-Dihydroxyeicosanoic acid
SMILES: OC(CCCCCCCCCCO)CCCCCCCCC(O)=O
Compound: Gibberellin A113
SMILES: O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C
Compound: bis-gamma-glutamylcystine
SMILES: NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: Methyl-[10]-shogaol
SMILES: O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(OC)C=C1
Compound: 3-Hydroxy-1-phenyl-1-heptadecanone
SMILES: OC(CCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: Foeniculoside VIII
SMILES: O1C2(C(OC3OC(C(O)C(O)C3O)CO)CC(C1(C)C)CC2O)C
Compound: R-138727
SMILES: SC\1CCN(C(C(=O)C2CC2)C=3C(F)=CC=CC3)C/C1=C/C(O)=O
Compound: 8-iso-15-keto-PGE2
SMILES: O[C@H]1[C@@H]([C@@H](C(=O)C1)C/C=C\CCCC(O)=O)/C=C/C(=O)CCCCC
Compound: 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C(=C1CCCCC)C)C
Compound: Xanthohumol C
SMILES: O1C(C=CC=2C1=CC(OC)=C(C2O)C(=O)/C=C/C3=CC=C(O)C=C3)(C)C
Compound: Coriandrone D
SMILES: O(C(C(O)(C)C)CC=1C(O)=C2C(C[C@@H](OC2=O)C)=CC1OC)C(=O)C
Compound: [4]-Gingerdiol 3,5-diacetate
SMILES: O(C(CC(OC(=O)C)CCC)CCC1=CC(OC)=C(O)C=C1)C(=O)C
Compound: 4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside
SMILES: S=C=NCC1=CC=C(OC2OC(C(OC(=O)C)C(O)C2O)C)C=C1
Compound: 7H-purine
SMILES: c1ncc2[nH]cnc2n1
Compound: Acetylsalvipisone
SMILES: O(C1=C(C(C)C)C(=O)C2=C(C(CCCC(C)=C)=C(C=C2)C)C1=O)C(=O)C
Compound: Xanthoxylol
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC=5OCOC5C=C4
Compound: gamma-Crocetin
SMILES: O(C(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C)/C(OC)=O)\C)/C)/C)C
Compound: 5,7-Megastigmadien-9-ol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C=2C(CCCC2C)(C)C)C)CO
Compound: 1-Formylneogrifolin
SMILES: OC=1C(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)=C(C(=CC1O)C=O)C
Compound: MG(0:0/18:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCC)C(CO)CO
Compound: Niazimicin A
SMILES: S=C(OCC)NCC1=CC=C(OC2OC(C(O)C(O)C2O)C)C=C1
Compound: Sorgoleone 358
SMILES: OC1=C(CCCCCCC/C=C/C/C=C/CC=C)C(=O)C(OC)=CC1=O
Compound: 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3
SMILES: O=CC[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
Compound: 13,14-Dihydro PGF1alpha
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O)C1)CCCCCCC(O)=O)CC[C@@H](O)CCCCC
Compound: CDP-3,6-dideoxy-D-mannose
SMILES: C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O
Compound: Quassinol
SMILES: O1C2(O)C3(C4C5(C(OC(=O)C=C5C(=C(O)C14)C)CC3C(CC2=O)C)C)C
Compound: De-O-methylsimmondsin
SMILES: O(C/1CC(O)C(OC)C(O)\C1=C/C#N)C2OC(C(O)C(O)C2O)CO
Compound: Gerberinol
SMILES: O1C=2C(C(O)=C(CC3=C(O)C=4C(OC3=O)=CC=CC4C)C1=O)=C(C=CC2)C
Compound: Gibberellin A55
SMILES: O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C
Compound: 12-Oxo-20-carboxy-leukotriene B4
SMILES: O[C@H](CCCC(O)=O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCC(O)=O
Compound: 6-O-Acetylaustroinulin
SMILES: O(C1C2C(C(C(O)(C1O)C)C/C=C(/C)\C=C)(CCCC2(C)C)C)C(=O)C
Compound: nifursol
SMILES: [H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O
Compound: Daphnoretin methyl ether
SMILES: O1C=2C(C=C(OC3=CC=4OC(=O)C=CC4C=C3)C1=O)=CC(OC)=C(OC)C2
Compound: 7-Pentacosanone
SMILES: O=C(CCCCCCCCCCCCCCCCCC)CCCCCC
Compound: N-Acetyl-6-O-L-fucosyl-D-glucosamine
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@H](O)C1OCC(O)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)C=O)C
Compound: butanoyl dihydrogen phosphate
SMILES: CCCC(=O)OP(O)(O)=O
Compound: 5-Hydroxy-6-methoxycoumarin 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO
Compound: Linusitamarin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(OC)=C2)/C=C/C(OC)=O)CO
Compound: Veranisatin C
SMILES: O[C@@]12[C@]3([C@@H](C[C@H]1O)C)C[C@@](OC(=O)[C@@H]3O)([C@](O)([C@@]24COC4=O)C(OC)=O)[H]
Compound: Neodiospyrin
SMILES: OC1=C2C(=C(C=3C(=O)C4=C(C(=O)C3)C=C(C=C4O)C)C(=C1)C)C(=O)C=CC2=O
Compound: Cyclonormammein
SMILES: O1C(CC=2C1=C3C(OC(=O)C=C3CCC)=C(C2O)C(=O)CCC)C(O)(C)C
Compound: 5-(14-Nonadecenyl)-1,3-benzenediol
SMILES: OC1=CC(CCCCCCCCCCCCC/C=C/CCCC)=CC(O)=C1
Compound: Furaneol 4-(6-malonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=O)C(OC2C)C)COC(=O)CC(O)=O
Compound: Carissanol
SMILES: O1C(O)C(O)(C(C1)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3
Compound: 5-Nonadecyl-1,3-benzenediol
SMILES: OC1=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C1
Compound: 11-Methylgerberinol
SMILES: O1C(=O)C(C(C2=C(O)C=3C(OC2=O)=CC=CC3C)C)=C(O)C=4C1=CC=CC4C
Compound: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O
Compound: Carinol
SMILES: OC(C(CC1=CC(OC)=C(O)C=C1)CO)(CC2=CC(OC)=C(O)C=C2)CO
Compound: Annoglabasin F
SMILES: O([C@]1([C@]2(C[C@]3([C@]([C@]4([C@](CC3)([C@](O)(CCC4)C)[H])C)(CC2)[H])C1)[H])C(OC)=O)C(=O)C
Compound: hesperetin 3'-O-sulfate
SMILES: S(OC=1C=C(C2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=CC1OC)(O)(=O)=O
Compound: Mollicellin A
SMILES: O1C(CC(=O)C=2C1=CC=3OC(=O)C4=C(OC3C2C)C(=C(O)C=C4C)C=O)(C)C
Compound: 12-Oxo-20-trihydroxy-leukotriene B4
SMILES: OC(O)(O)CCCC/C=C\CC(=O)\C=C\C=C\C=C/[C@H](O)CCCC(O)=O
Compound: 5a-Cholesta-8,24-dien-3-one
SMILES: O=C1CC2[C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(CC3)C)[H])CC2)(CC1)C
Compound: Dihydrozeatin-7-N-dihydrozeatin
SMILES: O1[C@@H](N2C3=C(N=C2)N=CN=C3NCCC(CO)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Eleutheroside B1
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(OC)=C3OC(=O)C=CC3=CC2OC)CO
Compound: MG(0:0/20:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(CO)CO
Compound: Lithol Rubine
SMILES: S([O-])(=O)(=O)C1=C(\N=N\C=2C=3C(C=C(C2[O-])C(O)=O)=CC=CC3)C=CC(=C1)C.[Na+].[Na+]
Compound: dTDP-D-galacturonic acid
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O
Compound: Shoyuflavone A
SMILES: O(C(C(O)C(O)=O)C(O)=O)C1=CC=2OC=C(C(=O)C2C=C1)C3=CC=C(O)C=C3
Compound: 12a-Hydroxy-3-oxocholadienic acid
SMILES: O[C@@H]1[C@]2(C(C3C(C1)[C@@]4(C(C=C3)=CC(=O)CC4)C)CCC2[C@@H](CCC(O)=O)C)C
Compound: trans-Resveratrol 3,4'-disulfate
SMILES: S(OC1=CC(/C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1)(O)(=O)=O
Compound: 3-Hydroxy-1-phenyl-1-eicosanone
SMILES: OC(CCCCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: 6,7-Dimethoxy-7-epirosmanol
SMILES: O1C2(OC)C3C(CCCC3(C)C)(C=4C(C2OC)=CC(=C(O)C4O)C(C)C)C1=O
Compound: (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
SMILES: OC1(C(CC(O)CC1C)(C)C)/C=C/C(OC2OC(C(O)C(O)C2O)CO)C
Compound: 15-deoxy-delta12,14-Prostaglandin J2-2-glycerol ester
SMILES: O=C1\C(\[C@@H](C/C=C\CCCC(OC(CO)CO)=O)C=C1)=C\C=C/CCCCC
Compound: Calabaxanthone
SMILES: O1C(C=CC2=C1C=C3OC4=C(C(=O)C3=C2O)C(CC=C(C)C)=C(OC)C=C4)(C)C
Compound: 3b,12a-Dihydroxy-5a-cholanoic 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])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 6-Hydroxymusizin 8-O-b-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(C=C(C(=C3O)C(=O)C)C)=CC(O)=C2)CO
Compound: estrone
SMILES: [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21
Compound: Gibberellin A39
SMILES: OC1C2CC3(C(C4(C(C3C(O)=O)C(C(O)CC4)(C)C(O)=O)C(O)=O)C1)CC2=C
Compound: Pteroside Z
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC2=C(C3=C(CC(C3=O)(C)C)C=C2C)C)CO
Compound: (R)-2',4',7-Trihydroxy-3',8-diprenylisoflavan
SMILES: O1CC(CC2=C1C(=C(O)C=C2)CC=C(C)C)C3=C(O)C(=C(O)C=C3)CC=C(C)C
Compound: (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol
SMILES: O1C2(OC)CC3C(C(C(O)CC3)C)(C(OC(=O)/C(/C)=C/C)C2=C(C1OC)C)C
Compound: Dulxanthone E
SMILES: O1C(C=CC2=C1C(OC)=C3OC4=C(C(=O)C3=C2OC)C=CC(OC)=C4OC)(C)C
Compound: Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C=C(C2)C(OC)=O)CC=C(C)C)CO
Compound: 2-Hydroxy-22-methyltetracosanoic acid
SMILES: OC(CCCCCCCCCCCCCCCCCCCC(CC)C)C(O)=O
Compound: Theaflagallin
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C=3C=C4C(=C(O)C(=O)C3)C(O)=C(O)C(O)=C4
Compound: 5-Hydroxyflavone
SMILES: O1C=2C(C(=O)C=C1C3=CC=CC=C3)=C(O)C=CC2
Compound: Hemiariensin
SMILES: O(CC(C(CC1=CC=2OCOC2C=C1)CO)CC3=CC=4OCOC4C=C3)C(=O)C
Compound: 3-(Acetyloxy)-2-hydroxypropyl octadecanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)COC(=O)C
Compound: Shoyuflavone B
SMILES: O(C(C(O)C(O)=O)C(O)=O)C=1C=C2OC=C(C(=O)C2=C(O)C1)C3=CC=C(O)C=C3
Compound: 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
SMILES: O1C(C2=CC=3OCOC3C(OC)=C2)=C(O)C(=O)C4=C1C(OC)=C(OC)C=C4OC
Compound: Lucidone A
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@H](CC3=O)C(=O)C)(CC(=O)C2[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C1)[H])C)C)C
Compound: 7b-Hydroxy-3-oxo-5b-cholanoic acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4(C(C1)CC(=O)CC4)C)[H])C)[H])[H]
Compound: Oryzarol
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C1=C(OC)C=C(C=C1)CC=C
Compound: MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(CO)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Nervonoylacetone
SMILES: O=C(CCCCCCCCCCCCC/C=C\CCCCCCCC)CC(=O)C
Compound: 3-O-Methylniveusin A
SMILES: O1[C@]2([C@@H](O)C[C@]1(OC)C(=C[C@]3(OC(=O)C([C@@]3([C@H](OC(=O)/C(/C)=C\C)C2)[H])=C)[H])CO)C
Compound: 10,12-Heptacosanedione
SMILES: O=C(CCCCCCCCCCCCCCC)CC(=O)CCCCCCCCC
Compound: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO
Compound: Heliocide H3
SMILES: O=C1C2(C(CC=C(C2)CCC=C(C)C)C(=O)C=3C1=C(C(C)C)C(O)=C(O)C3C=O)C
Compound: LPA(0:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO)(O)(O)=O
Compound: 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol
SMILES: O1C2(C(C(CC(O)C2)(C)C)=CC1\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/CO)C
Compound: 4a-Formyl-5a-cholesta-8,24-dien-3b-ol
SMILES: OC1C(C2C(C3=C(C4C(C(CC4)C(CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)C=O
Compound: Desacetylcefotaxime
SMILES: S1[C@]2(N(C(=O)[C@H]2NC(=O)\C(=N\OC)\C=3N=C(SC3)N)C(=C(C1)CO)C(O)=O)[H]
Compound: Ptelatoside A
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=C)COC3OCC(O)C(O)C3O
Compound: Smilagenone
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(CC(=O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 6-Heptenyl glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCCCCC=C
Compound: 8-Acetoxypinoresinol
SMILES: O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(O)C=C4
Compound: 11'-Carboxy-alpha-chromanol
SMILES: O1[C@](CCC[C@H](CCC[C@H](CCC(O)=O)C)C)(CCC2=C1C(=C(C(O)=C2C)C)C)C
Compound: Artonol B
SMILES: O1C(C2=C(C(=C3OC4=C(C(=O)C3=C2)C(O)=CC=5OC(C=CC45)(C)C)C(=O)C)C1=O)(C)C
Compound: 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)CO
Compound: Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate
SMILES: O(C(=O)C(CCCCCCC/C=C/C/C=C/CC=C)C(=O)\C(\OC)=C/C(OC)=O)C
Compound: 2',4,4'-Trihydroxy-6'-methoxy-3',5'-diprenylchalcone
SMILES: O(C1=C(C(O)=C(C(O)=C1C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C)CC=C(C)C)C
Compound: 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=2C(=C(N)C=C(S(O)(=O)=O)C2)C(O)=C1/N=N/C3=CC=CC=C3
Compound: 6-Hydroxymelatonin glucuronide
SMILES: O1[C@@](OC)([C@@H](O)[C@](O)([C@@H](O)[C@@H]1OC2=CC=3NC=CC3C=C2)CCNC(=O)C)C(O)=O
Compound: Taraxinic acid glucosyl ester
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2CCC3C(OC(=O)C3=C)C=C(CCC2)C)CO
Compound: 1beta-Hydroxycholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)C[C@H]4O)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=CC3=C(OC(CC3=O)(C)C)C2)CCC(O)=O)CO
Compound: Cinnzeylanine
SMILES: O1C23C4(O)C5(C1(O)CC(C4(O)CC5(O)C(C)C)(C2(O)CCC(C3OC(=O)C)C)C)C
Compound: Sorbitan oleate
SMILES: O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCC/C=C/CCCCCCCC
Compound: MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)C(CO)CO
Compound: 24-Propylcholestan-3-ol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CCC(C(C)C)CCC)C)(CC3)C)CC2)(CC1)C
Compound: Artobiloxanthone
SMILES: O1C2=C(C[C@@H](C3=C2C(O)=CC(O)=C3O)C(C)=C)C(=O)C4=C1C5=C(OC(C=C5)(C)C)C=C4O
Compound: Cycloartocarpin
SMILES: O1C(C2=C(OC=3C(C2=O)=C(O)C(=C(OC)C3)/C=C/C(C)C)C4=C1C=C(O)C=C4)C=C(C)C
Compound: 1,1'-Ethylidenebistryptophan
SMILES: OC(=O)C(N)CC=1C=2C(N(C(N3C=4C(C(=C3)CC(N)C(O)=O)=CC=CC4)C)C1)=CC=CC2
Compound: (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C
SMILES: O1C2C3(C(C=4C(CC3)(CCC4C(C)C)C)CCC5C2C6(O)C1OCC(O)C6OC5O)C
Compound: Pangamic acid
SMILES: O(C(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: 14,16-Nonacosanedione
SMILES: O=C(CCCCCCCCCCCCC)CC(=O)CCCCCCCCCCCCC
Compound: 3'-Hydroxy-HT2 toxin
SMILES: O1C2(C3(C4(C(OC2C(O)C3O)C=C(C(OC(=O)CC(O)(C)C)C4)C)COC(=O)C)C)C1
Compound: myo-inositol
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
Compound: Momordol
SMILES: OC1(C(C(CC)C(=O)C=C1)(CCCC(CCC(C(O)CC(O)C(CC)CO)C)C)C)C
Compound: 2,3-Diacetoxypropyl stearate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(OC(=O)C)COC(=O)C
Compound: MG(0:0/24:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(CO)CO
Compound: Glucorhein
SMILES: [Ca+2].O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C3C(=C([O-])C=C2)C(=O)C4=C(C3=O)C=C(C=C4O)C([O-])=O)[H]
Compound: Cycloartomunoxanthone
SMILES: O1C(C2C=3C1=C(OC)C=C(O)C3C=4OC5=C(C(=O)C4C2)C(O)=CC=6OC(C=CC56)(C)C)(C)C
Compound: 6-Deoxodolichosterone
SMILES: OC1CC2(C3C(C4C(C(CC4)C(C(O)C(O)C(C(C)C)=C)C)(CC3)C)CCC2CC1O)C
Compound: C.I. Pigment Blue 63
SMILES: S(O)(=O)(=O)C1=CC2=C(NC(C3=NC4=C(C3=O)C=C(S(O)(=O)=O)C=C4)=C2O)C=C1.[Al+3]
Compound: Allura red AC
SMILES: S([O-])(=O)(=O)C=1C(=CC(\N=N\C=2C3=C(C=C(S([O-])(=O)=O)C=C3)C=CC2O)=C(OC)C1)C.[Na+].[Na+]
Compound: 3,4-Hexahydroxydiphenoylarabinose
SMILES: O1C(O)C(O)C2OC(=O)C=3C(C=4C(C(OC2C1)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3
Compound: [6]-Gingerdiol 4'-O-beta-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(CCC(O)CC(O)CCCCC)C=C2)CO
Compound: Latia luciferin
SMILES: [H]C(=O)O\C=C(/C)CCC1=C(C)CCCC1(C)C
Compound: Lucidenic acid A
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](CCC(O)=O)C)[H])(CC(=O)C2[C@@]4([C@@](C1)(C(C(=O)CC4)(C)C)[H])C)C)C
Compound: 2,3-Secoporrigenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@]([C@]5([C@](OC(=O)C5)(C4)[H])[H])(CC(O)=O)C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Mangostenone B
SMILES: O1C(CCC=2C1=C(O)C(=C3OC=4C(C(=O)C23)=C(O)C5=C(OC(C=C5)(C)C)C4)CC=C(C)C)(C)C
Compound: Dolichosterone
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@@H](O)[C@H](O)C(C(C)C)=C)C)[H])(CC3)C)[H])(C1)[H])[H])(C[C@@H](O)[C@@H](O)C2)C)[H]
Compound: 6-Deoxohomodolichosterone
SMILES: OC1CC2(C3C(C4C(C(CC4)C(C(O)C(O)/C(/C(C)C)=C/C)C)(CC3)C)CCC2CC1O)C
Compound: Dulciol B
SMILES: O1C=2C(=C(C(O)=C(O)C2CC=C(C)C)CC=C(C)C)C(=O)C3=C(O)C(C(C)(C)C=C)=CC(O)=C13
Compound: 8,10-Hentriacontanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCCC
Compound: Dolichyl b-D-glucosyl phosphate
SMILES: P(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)(OCCC(CC/C=C(\CCC=C(C)C)/C)C)(O)=O
Compound: Silymonin
SMILES: O1[C@]2(O)[C@@]3([C@@]([C@H]([C@](C2=O)(C=C3[C@]4(OC=5C(C(=O)C4)=C(O)C=C(O)C5)[H])[H])C6=CC(OC)=C(O)C=C6)(C1)[H])[H]
Compound: 3,17-Androstanediol glucuronide
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](OC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: glycerol 2-phosphate
SMILES: OCC(CO)OP(O)(O)=O
Compound: b-D-fructosyl-a-D-(6-O-(E))-feruloylglucoside
SMILES: O1[C@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)/C=C/C3=CC=CC=C3)([C@H](O)[C@@H](O)[C@@H]1CO)CO
Compound: 2',3'-Dideoxyadenosine-5-triphosphate
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)CC1)(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: Protogonyautoxin I
SMILES: S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O
Compound: Diosmetin 7-O-beta-D-glucuronopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)C(O)=O
Compound: Dehydrocarpaine I
SMILES: O1C2C(NC(CC2)CCCCCCCC(OC3CCC(N=C3C)CCCCCCCC1=O)=O)C
Compound: 2,3-Dehydrosilybin
SMILES: O1C(C(OC2=C1C=C(C=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)CO)C5=CC(OC)=C(O)C=C5
Compound: 8-Hydroxy-14,16-hentriacontanedione
SMILES: OC(CCCCCCC)CCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC
Compound: Dukunolide A
SMILES: O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)CC=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C
Compound: 3'-Hydroxy-T2 Toxin
SMILES: O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(C(OC(=O)CC(O)(C)C)C4)C)COC(=O)C)C)C1
Compound: (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)
SMILES: S=C(OCC)NCC1=CC=C(O[C@@H]2O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)C)C=C1
Compound: 3-phosphonatopyruvate(3-)
SMILES: [O-]C(=O)C(=O)CP([O-])([O-])=O
Compound: Goshonoside F1
SMILES: OC1C(C2C(C(C(CC2)=C)CC/C(/C)=C/COC3OC(C(O)C(O)C3O)CO)(CC1)C)(CO)C
Compound: alpha-Ionol O-[arabinosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2C(CCC=C2C)(C)C)C)COC3OC(C(O)C3O)CO
Compound: Edulisin I
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)(C)C)C(OC(=O)C=C(C)C)C3=C1C=CC4=C3OC(=O)C=C4
Compound: Cytochalasin Npho
SMILES: O(C1C23C(C(NC2=O)CC4=CC=CC=C4)C(=C(C(O)C3C=CCC(CC(O)(C=C1)C)C)C)C)C(=O)C
Compound: 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide
SMILES: O1[C@@H](OC=2C=C(C3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2COC)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: Gibberellin A20 13-glucoside
SMILES: O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(OC6OC(C(O)C(O)C6O)CO)(CC4)C(C5)=C
Compound: Methyl 4,6-di-O-galloyl-beta-D-glucopyranoside
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: Isoaustin
SMILES: O1[C@@]2(C([C@@]3([C@]4(C(C2)=C([C@@]5([C@H](OC(=O)C)C4)C(OC(=O)C=C5)(C)C)C)C)[C@](O)([C@@H](OC3=O)C)C1=O)=C)C
Compound: Isocyclocalamin
SMILES: O1C23C4(C(C5(C(C(O)C4=O)C(OC5CC(OC)=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C
Compound: Myricatomentoside I
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3CCCCC(=O)CCC4=CC(OC(=C2OC)C=C3)=C(O)C=C4)CO
Compound: Acetyl-T2 Toxin
SMILES: O1C2(C3(C4(C(OC2C(OC(=O)C)C3OC(=O)C)C=C(C(OC(=O)CC(C)C)C4)C)COC(=O)C)C)C1
Compound: Fasciculol C
SMILES: O[C@@H]1[C@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)[C@H](O)C4)(C)C)(CC3)[H])C)C1)(CC[C@@]2([C@@H](CC[C@@H](O)C(O)(C)C)CO)[H])C)C
Compound: 4-Hydroxy-16,18-tritriacontanedione
SMILES: OC(CCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC)CCC
Compound: Piperenol A triacetate
SMILES: O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: DG(14:0/14:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)CO
Compound: Methyl 3b-hydroxy-13(18)-oleanen-28-oate
SMILES: O(C1C(C2C(C3C(C4(C(CC3)=C5C(CC4)(CCC(C5)(C)C)C(OC)=O)C)(CC2)C)(CC1)C)(C)C)C(=O)C
Compound: trans-Zeatin-O-glucoside riboside
SMILES: O1C(N2C3=NC=NC(NC\C=C(\COC4OC(C(O)C(O)C4O)CO)/C)=C3N=C2)C(O)C(O)C1CO
Compound: Menthol propylene glycol carbonate
SMILES: OC1C(CCC(C1)C)C(C)C.OC(CO)C.OC(O)=O
Compound: Ganoderiol C
SMILES: O(C1C=2C3(C(C(CC3)C(CCC(O)C(O)(CO)C)C)(CCC2C4(C(C1)C(C(=O)CC4)(C)C)C)C)C)CC
Compound: Vignatic acid B
SMILES: O1C(C(NC(=O)C(O)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=C1C=C2)C(O)=O)C(C)C
Compound: Divanillyltetrahydrofuran ferulate
SMILES: O1CC(C(C1)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(OC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C=C3
Compound: 2-Chloro-2'-deoxyadenosine-5'-triphosphate
SMILES: ClC=1N=C2N([C@@H]3O[C@@H]([C@@H](O)C3)COP(OP(OP(O)(O)=O)(O)=O)(O)=O)C=NC2=C(N1)N
Compound: Tsugaric acid B
SMILES: O[C@H]1[C@@]([C@@]2([C@](C3=C([C@@]4([C@](C([C@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)CC2)(C1)C)C)([C@@H](CCC(C)C(C)=C)C(O)=O)[H]
Compound: Pyrophaeophorbide a
SMILES: OC=1CC2=C3NC(C(C3CCC(O)=O)C)=CC4=NC(C(=C4C)C=C)=CC5=NC(=CC=6N=C2C1C6C)C(=C5C)CC
Compound: 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=4OCOC4C3)C5=CC(O)=C(OC)C(O)=C5)C(O)C(O)C(O)C1C(O)=O
Compound: Sennidin B
SMILES: O=C1C2=C([C@@]([C@]3(C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)C(O)=O)[H])(C6=C1C(O)=CC=C6)[H])C=C(C=C2O)C(O)=O
Compound: Resveratrol 4'-(6-galloylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: Physalin E
SMILES: O1C23C4C5(CC6OC(=O)C5COC1(C7C(C8(C(O)(CC7O)CC=CC8=O)C)CCC2(O)C(OC36C)=O)C4=O)C
Compound: Perindopril Acyl-beta-D-glucuronide
SMILES: O(C(=O)C1N([C@@]2([C@](C1)(CCCC2)[H])[H])C(=O)[C@@H](N[C@@H](CCC)C(OCC)=O)C)C3OC(C(O)C(O)C3O)C(O)=O
Compound: BL II
SMILES: O1C2=C(C=3C1=CC(OC(=O)C)=C(OC(=O)C)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4
Compound: Cyclopassifloic acid E
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(C(O)C5)C(O)(CCC(O)(C(C)C)CO)C)C)C)CCC3C(C(O)C1)(C)C(O)=O
Compound: DG(15:0/16:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO
Compound: Hericene A
SMILES: O(C(=O)CCCCCCCCCCCCCCC)CC=1C(=C(O)C(C\C=C(\CCC=C(C)C)/C)=C(OC)C1)C=O
Compound: DG(14:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: Apiumoside
SMILES: O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2O)(C)C)C4OC(C(O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Hericenone C
SMILES: O(C(=O)CCCCCCCCCCCCCCC)CC=1C(=C(O)C(=C(OC)C1)C/C=C(/CC(=O)C=C(C)C)\C)C=O
Compound: 22-Angeloylbarringtogenol C
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC3)C)(C1)C)CC(C(O)C2OC(=O)/C(/C)=C\C)(C)C)CO
Compound: 3'-demethyletoposide
SMILES: O([C@@H]1C2C([C@H](C=3C1=CC=4OCOC4C3)C=5C=C(OC)C(O)=C(O)C5)C(OC2)=O)C6OC7C(O[C@@H](OC7)C)[C@H](O)[C@H]6O
Compound: Austalide C
SMILES: O1[C@]23[C@@]([C@@]4([C@@](OC5=C(C4)C(OC)=C6C(=C5C)COC6=O)(C[C@H]2OC(=O)C)C)[H])([C@H](OC(=O)C)C[C@@]1(OC3(C)C)OC)C
Compound: 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C(O)=O)=CC3)C)(CC2=O)C)(CC1)C)(C)C)C(=O)C6=CC=CC=C6
Compound: 2-isopropylmaleic acid
SMILES: CC(C)C(\C(O)=O)=C\C(O)=O
Compound: Isofucosterol glucoside
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CC/C(/C(C)C)=C\C)C)(CC3)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)CO
Compound: beta-Sitosterol 3-O-beta-D-galactopyranoside
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCC(C(C)C)CC)C)(CC3)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)CO
Compound: DG(15:0/18:3(6Z,9Z,12Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: Squamocin K
SMILES: O1C(C2OC(CC2)C(O)CCCCCCCCCC)CCC1C(O)CCCCCCCCCCC3=CC(OC3=O)C
Compound: DG(15:0/18:2(9Z,12Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
Compound: Epitheaflavic acid 3'-gallate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C=4C5=C(C(O)=C(O)C4)C(=O)C(O)=CC(=C5)C(O)=O
Compound: 4-Deoxyannoreticuin
SMILES: O1[C@](CC[C@@]1([C@H](O)CCCCCCCCCCCC)[H])([C@H](O)CCCCCC(O)CCCCCCC2=C[C@@H](OC2=O)C)[H]
Compound: Kuwanon Y
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5=C(O)C=C(O)C=C5
Compound: Hericene B
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)CC=1C(=C(O)C(C\C=C(\CCC=C(C)C)/C)=C(OC)C1)C=O
Compound: Antibiotic X 14889A
SMILES: O1C(O)(C2(OC(C(C2)C)C(C(=O)C(C(O)C(C3OC(O)(C(CC3C)C)CC)C)C)CC)C)C(CC1(C(O)C)CC)C
Compound: phloretin
SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
Compound: DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: Saringosterol 3-glucoside
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCC(O)(C(C)C)C=C)C)(CC3)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)CO
Compound: Avenestergenin B2
SMILES: OC1C2(C(C3C(C4(C(C5(C(CC4)C(C(O)CC5)(C)C)C)CC3=O)C)(C1)C)CC(C(OC(=O)C6=CC=CC=C6)C2)(C)C=O)C
Compound: Tuberoside
SMILES: O[C@]12[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CC3)C)[H])=C[C@H]1O)[H])(CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C2)C