MonarchInit/C3PO huggingface dataset:
Compound: androstane-3alpha,17beta-diol
SMILES: [H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
Compound: 3-methyl lauric acid
SMILES: OC(=O)CC(CCCCCCCCC)C
Compound: 2-methyl lauric acid
SMILES: OC(=O)C(CCCCCCCCCC)C
Compound: 8-methyl lauric acid
SMILES: OC(=O)CCCCCCC(CCCC)C
Compound: 2-methylbutyl octanoate
SMILES: O(CC(CC)C)C(=O)CCCCCCC
Compound: dodecyl formate
SMILES: O(CCCCCCCCCCCC)C=O
Compound: nonyl butyrate
SMILES: O(CCCCCCCCC)C(=O)CCC
Compound: Undecyl acetate
SMILES: O(CCCCCCCCCCC)C(=O)C
Compound: 4S-methyl-dodecanoic acid
SMILES: OC(=O)CC[C@@H](CCCCCCCC)C
Compound: 2R-methyl-dodecanoic acid
SMILES: OC(=O)[C@@H](CCCCCCCCCC)C
Compound: 11:0(10Me,10Me)
SMILES: OC(=O)CCCCCCCCC(C)(C)C
Compound: fumaric acid
SMILES: OC(=O)\C=C\C(O)=O
Compound: 10E,12E,14E-Hexadecatrienal
SMILES: O=CCCCCCCCC/C=C/C=C/C=C/C
Compound: 10E,12E,14Z-Hexadecatrienal
SMILES: O=CCCCCCCCC/C=C/C=C/C=C\C
Compound: 4E,6E,11Z-Hexadecatrienal
SMILES: O=CCC\C=C\C=C\CCC/C=C\CCCC
Compound: 7Z,11Z,13E-Hexadecatrienal
SMILES: O=CCCCCC/C=C\CC/C=C\C=C\CC
Compound: 13Z-Hexadecen-11-ynal
SMILES: O=CCCCCCCCCCC#C/C=C\CC
Compound: 4,6,11-hexadecatrienal
SMILES: O=CCC\C=C\C=C\CCC\C=C\CCCC
Compound: 3-Hydroxy-4-aminopyridine
SMILES: OC1=C(N)C=CN=C1
Compound: Methoxypyrazine
SMILES: O(C1=NC=CN=C1)C
Compound: triazolopropionic acid
SMILES: O=C1N(N=C2N1C=CC=C2)CCC(O)=O
Compound: 1-Thiocyanato-4-(methylthio)butane
SMILES: S(CCCCSC#N)C
Compound: 4-O-feruloyl-D-quinic acid
SMILES: COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O
Compound: Erucin
SMILES: S(CCCCN=C=S)C
Compound: Sambutoxin
SMILES: O1[C@H]([C@@H](CC[C@]1(C2=C(O)C(=CN(C2=O)C)C3=CC=C(O)C=C3)[H])C)/C(=C/[C@@H](C[C@H](CC)C)C)/C
Compound: 1,3S-dihydroxy-8E-decen-5-one
SMILES: O[C@H](CC(=O)CC/C=C/C)CCO
Compound: 6-Hydroxy-4-decanolide
SMILES: O1C(CC(O)CCCC)CCC1=O
Compound: 6-oxo capric acid
SMILES: O=C(CCCCC(O)=O)CCCC
Compound: 5-oxo capric acid
SMILES: O=C(CCCCC)CCCC(O)=O
Compound: 9-oxo capric acid
SMILES: O=C(CCCCCCCC(O)=O)C
Compound: 8-oxo capric acid
SMILES: O=C(CCCCCCC(O)=O)CC
Compound: 4-oxo capric acid
SMILES: O=C(CCCCCC)CCC(O)=O
Compound: 7-oxo-decanoic acid
SMILES: O=C(CCCCCC(O)=O)CCC
Compound: CMP-3-deoxy-alpha-D-manno-octulosonic acid
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)CO
Compound: 10-hydroxy-2Z-decenoic acid
SMILES: OCCCCCCC/C=C\C(O)=O
Compound: 9-hydroxy-2E-decenoic acid
SMILES: OC(CCCCC/C=C/C(O)=O)C
Compound: 9S-hydroxy-2E-decenoic acid
SMILES: O[C@H](CCCCC/C=C/C(O)=O)C
Compound: 2-Pyrroloylglycine
SMILES: O=C(C(N)C(O)=O)C=1NC=CC1
Compound: PI(16:1(9Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O
Compound: 11-keto pentadecanoic acid
SMILES: O=C(CCCCCCCCCC(O)=O)CCCC
Compound: 2-oxo-pentadecanoic acid
SMILES: O=C(CCCCCCCCCCCCC)C(O)=O
Compound: Pisatoside
SMILES: O1C(C(O)C(O)C(O)C1OC2C(=O)NC=C2)CO
Compound: 13-methoxy-heneicosanoic acid
SMILES: O(C(CCCCCCCCCCCC(O)=O)CCCCCCCC)C
Compound: Neovestitol
SMILES: O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(O)C=C3
Compound: oxidized Latia luciferin
SMILES: CC(=O)CCC1=C(C)CCCC1(C)C
Compound: Angolensin
SMILES: O=C(C(C1=CC=C(OC)C=C1)C)C2=C(O)C=C(O)C=C2
Compound: Guibourtinidol-7-methyl ether
SMILES: O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3
Compound: 5,7-Dihydroxy-4'-methoxyflavan
SMILES: O1C(CCC=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3
Compound: 7,3'-Dihydroxy-4'-methoxyflavan
SMILES: O1C(CCC2=C1C=C(O)C=C2)C3=CC(O)=C(OC)C=C3
Compound: 7,4'-Dihydroxy-3'-methoxyflavan
SMILES: O1[C@@H](CCC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3
Compound: 3',4'-Dihydroxy-7-methoxyflavan
SMILES: O1[C@@H](CCC2=C1C=C(OC)C=C2)C3=CC(O)=C(O)C=C3
Compound: 3'-Methyl-2',4',6'-trihydroxydihydrochalcone
SMILES: OC=1C(C(=O)CCC2=CC=CC=C2)=C(O)C=C(O)C1C
Compound: 4'-O-Methyldavidigenin
SMILES: O=C(CCC1=CC=C(O)C=C1)C2=C(O)C=C(OC)C=C2
Compound: Loureirin C
SMILES: O(C1=C(CCC(=O)C2=CC=C(O)C=C2)C=CC(O)=C1)C
Compound: 2,4'-Dihydroxy-4-methoxydihydrochalcone
SMILES: OC1=C(CCC(=O)C2=CC=C(O)C=C2)C=CC(OC)=C1
Compound: 3',4',5-trihydroxy-3,6,7-trimethoxyflavone
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
Compound: Uvangoletin
SMILES: O(C=1C(C(=O)CCC2=CC=CC=C2)=C(O)C=C(O)C1)C
Compound: 6,7-dihydroxy-4-oxo-2-heptenoic acid
SMILES: OC(CC(=O)/C=C/C(O)=O)CO
Compound: (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate
SMILES: O(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C(=O)CC
Compound: 13Z-Hexadecen-11-ynyl acetate
SMILES: O(CCCCCCCCCCC#C/C=C\CC)C(=O)C
Compound: 4E,6Z,10Z-Hexadecatrienyl acetate
SMILES: O(CCC/C=C/C=C\CC/C=C\CCCCC)C(=O)C
Compound: 11Z,13E,15-Hexadecatrienyl acetate
SMILES: O(CCCCCCCCCC\C=C/C=C/C=C)C(=O)C
Compound: 10E,12E,14Z-Hexadecatrienyl acetate
SMILES: O(CCCCCCCCC/C=C/C=C/C=C\C)C(=O)C
Compound: 4E,6E,10Z-Hexadecatrienyl acetate
SMILES: O(CCC\C=C\C=C\CC/C=C\CCCCC)C(=O)C
Compound: 4E,6E,11Z-Hexadecatrienyl acetate
SMILES: O(CCC\C=C\C=C\CCC/C=C\CCCC)C(=O)C
Compound: 10E,12E,14E-Hexadecatrienyl acetate
SMILES: O(CCCCCCCCC/C=C/C=C/C=C/C)C(=O)C
Compound: estrane-3alpha,17alpha-diol
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@](C4[C@@](CC3)(C[C@H](O)CC4)[H])(CC2)[H])[H])(CC1)[H])C
Compound: Catalpic acid
SMILES: OC(=O)CCCCCCC/C=C/C=C/C=C\CCCC
Compound: 5,9,12-octadecatrienoic acid
SMILES: OC(=O)CCC/C=C/CC/C=C/C\C=C\CCCCC
Compound: 11Z-octadecen-9-ynoic acid
SMILES: OC(=O)CCCCCCCC#C/C=C\CCCCCC
Compound: 6,10,14-octadecatrienoic acid
SMILES: OC(=O)CCCC/C=C/CC/C=C/CC/C=C/CCC
Compound: 3E,9Z,12Z-octadecatrienoic acid
SMILES: OC(=O)C\C=C\CCCC/C=C\C/C=C\CCCCC
Compound: beta-calendic acid
SMILES: OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC
Compound: 8Z,10E,12Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCC\C=C/C=C/C=C\CCCCC
Compound: 10,12,14-octadecatrienoic acid
SMILES: OC(=O)CCCCCCCC/C=C/C=C/C=C/CCC
Compound: 2E,9Z,12Z-octadecatrienoic acid
SMILES: OC(=O)\C=C\CCCCC/C=C\C/C=C\CCCCC
Compound: 9Z,12E,15E-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC
Compound: 5Z,9Z,12E-octadecatrienoic acid
SMILES: OC(=O)CCC/C=C\CC/C=C\C\C=C\CCCCC
Compound: 5,8,11-octadecatrienoic acid
SMILES: OC(=O)CCC/C=C/C\C=C\C\C=C\CCCCCC
Compound: 9E,12E,15Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C/C/C=C\CC
Compound: 9E,11Z,13Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC\C=C\C=C/C=C\CCCC
Compound: 7Z,9Z,12Z-octadecatrienoic acid
SMILES: OC(=O)CCCCC/C=C\C=C/C/C=C\CCCCC
Compound: 7E,9Z,12Z-octadecatrienoic acid
SMILES: OC(=O)CCCCC/C=C/C=C\C/C=C\CCCCC
Compound: 9E,12Z,15E-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C\C/C=C/CC
Compound: 9Z,12Z,15E-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC
Compound: 9Z,12E,15Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\C/C=C/C/C=C\CC
Compound: L-lysine
SMILES: NCCCC[C@H](N)C(O)=O
Compound: 16-methyl-6Z,9Z,12Z-heptadecatrienoic acid
SMILES: OC(=O)CCCC/C=C\C/C=C\C/C=C\CCC(C)C
Compound: 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide
SMILES: OC(CC1=CC(O)=C(O)C=C1)C(=O)N
Compound: 4-hydroxy-valeric acid
SMILES: OC(CCC(O)=O)C
Compound: 1-Stearoylglycerophosphoserine
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)(OCC(N)C(O)=O)(O)=O
Compound: (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one
SMILES: OC1C=2C(C3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)C)(CC3)C)=C1)(CCC(=O)C2)C
Compound: calicoferol D
SMILES: O=C1C([C@]2([C@@]([C@](CC2)([C@@H](/C(/C)=C/CC(C)C)C)[H])(CC1)C)[H])CCC3=C(C=CC(O)=C3)C
Compound: 28:7(n-6)
SMILES: OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 7-hydroxy pelargonic acid
SMILES: OC(CCCCCC(O)=O)CC
Compound: 8-hydroxy-nonanoic acid
SMILES: OC(CCCCCCC(O)=O)C
Compound: 6-hydroxy-nonanoic acid
SMILES: OC(CCCCC(O)=O)CCC
Compound: 4-trimethylammoniobutanal
SMILES: [H]C(=O)CCC[N+](C)(C)C
Compound: Polixetonium chloride
SMILES: [Cl-].[Cl-].O(CC[N+](CC[N+](CCC)(C)C)(C)C)C
Compound: L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid
SMILES: O1N(CC(N)C(O)=O)C=CC1=O
Compound: 3-Methyl-2,4-nonanedione
SMILES: O=C(CCCCC)C(C)C(=O)C
Compound: Cyclohexyl butanoate
SMILES: O(C1CCCCC1)C(=O)CCC
Compound: (E)-2-Hexenyl butyrate
SMILES: O(C\C=C\CCC)C(=O)CCC
Compound: 9-Hydroxygeraniol
SMILES: OC/C(=C\CC/C(/C)=C/CO)/C
Compound: 3Z-decenoic acid
SMILES: OC(=O)C/C=C\CCCCCC
Compound: (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol
SMILES: O1C(CCC1/C(/C)=C\CO)(C)C
Compound: 2-Hydroxycineol
SMILES: O1C2(C(O)CC(C1(C)C)CC2)C
Compound: (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
SMILES: OC(C(O)C/C=C(\C)/C=C)(C)C
Compound: phosphoenolpyruvate
SMILES: OP(O)(=O)OC(=C)C([O-])=O
Compound: Isopentyl 3-methyl-2-butenoate
SMILES: O(CCC(C)C)C(=O)C=C(C)C
Compound: 5-Decenoic acid
SMILES: OC(=O)CCC\C=C\CCCC
Compound: ethyl 4Z-octenoate
SMILES: O(C(=O)CC\C=C\CCC)CC
Compound: (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
SMILES: OC(CC(=O)CC(C)C)(C)C=C
Compound: Methyl (xi)-3-nonenoate
SMILES: O(C(=O)C/C=C\CCCCC)C
Compound: 3Z-Hexenyl isobutyrate
SMILES: O(CC/C=C\CC)C(=O)C(C)C
Compound: 2-Propenyl heptanoate
SMILES: O(C(=O)CCCCCC)CC=C
Compound: Methyl 2-nonenoate
SMILES: O(C(=O)\C=C\CCCCCC)C
Compound: 5Z-Octenyl acetate
SMILES: O(CCCC/C=C\CC)C(=O)C
Compound: 6-Methyl-5-hepten-2-yl acetate
SMILES: O(C(CCC=C(C)C)C)C(=O)C
Compound: 4-Hydroxy-2,6-dimethyl-7-octen-3-one
SMILES: OC(CC(C)C=C)C(=O)C(C)C
Compound: Ethyl 3-octenoate
SMILES: O(C(=O)CC=CCCCC)CC
Compound: ethyl 3E-octenoate
SMILES: O(C(=O)C\C=C\CCCC)CC
Compound: 2-Methylbutyl 3-methyl-2-butenoate
SMILES: O(CC(CC)C)C(=O)C=C(C)C
Compound: 2,6-Dimethyl-3,7-octadiene-2,6-diol
SMILES: OC(C/C=C/C(O)(C)C)(C)C=C
Compound: 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol
SMILES: OC1(C2CC2)CC(O)C(CC1)C
Compound: Lilac alcohol
SMILES: O1C(CCC1(C)C=C)C(CO)C
Compound: Hexyl crotonate
SMILES: O(CCCCCC)C(=O)/C=C/C
Compound: (+)-cis-Linalool 3,7-oxide
SMILES: O1C([C@H](O)CC[C@]1(C)C=C)(C)C
Compound: Linalool oxide III
SMILES: O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C
Compound: sirohydrochlorin
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O
Compound: 6-Decenoic acid
SMILES: OC(=O)CCCC/C=C/CCC
Compound: 2-Octenyl acetate
SMILES: O(C/C=C\CCCCC)C(=O)C
Compound: Cyclohexylethyl acetate
SMILES: O(CCC1CCCCC1)C(=O)C
Compound: Linalool oxide (trans-pyranoid)
SMILES: O1C([C@H](O)CC[C@@]1(C)C=C)(C)C
Compound: 6-Decanolide
SMILES: O1C(CCCCC1=O)CCCC
Compound: xi-Tetrahydro-3-pentyl-2H-pyran-2-one
SMILES: O1C(=O)C(CCCCC)CCC1
Compound: trans-p-Menth-2-ene-1,4-diol
SMILES: OC1(CCC(O)(C=C1)C)C(C)C
Compound: 1-Octen-3-yl acetate
SMILES: O(C(CCCCC)C=C)C(=O)C
Compound: 2E-Octenyl acetate
SMILES: O(C\C=C\CCCCC)C(=O)C
Compound: 3Z-Octenyl acetate
SMILES: O(CC/C=C\CCCC)C(=O)C
Compound: formyl 6E-nonenoate
SMILES: O(C(=O)CCCC/C=C/CC)C
Compound: 1,7-Dioxaspiro[5.6]dodecane
SMILES: O1C2(OCCCCC2)CCCC1
Compound: 2-Methyl-1,7-dioxaspiro[5.5]undecane
SMILES: O1C2(OCCCC2)CCCC1C
Compound: 10-Methyloxecan-2-one
SMILES: O1C(CCCCCCCC1=O)C
Compound: (R)-gamma-Decalactone
SMILES: O1[C@H](CCCCCC)CCC1=O
Compound: 2,3-Decanedione
SMILES: O=C(CCCCCCC)C(=O)C
Compound: Isodecenoic acid
SMILES: OC(=O)C=CCCCCC(C)C
Compound: 2,7-dimethyl-6-octenoic acid
SMILES: OC(=O)C(CCCC=C(C)C)C
Compound: 3-methyl-2-nonenoic acid
SMILES: OC(=O)\C=C(\CCCCCC)/C
Compound: S-propyl hexanethioate
SMILES: CCCCCC(=O)SCCC
Compound: 2-hydroxypropyl dihydrogen phosphate
SMILES: CC(O)COP(O)(O)=O
Compound: Lanceolatin A
SMILES: O1C=2C(\C=C\C(O)(C)C)=C(OC)C=CC2C(=O)C=C1C3=CC=CC=C3
Compound: 4-Methoxylonchocarpin
SMILES: O1C(C=CC2=C1C=CC(=C2O)C(=O)/C=C/C3=CC=C(OC)C=C3)(C)C
Compound: Hemileiocarpin
SMILES: O1[C@@]2([C@](C3=C1C=C(OC)C=C3)(COC4=C2C=CC=5OC(C=CC45)(C)C)[H])[H]
Compound: Maximaisoflavone J
SMILES: O1C2=C(C(=O)C(C3=CC=C(OC)C=C3)=C1)C=CC(OCC=C(C)C)=C2
Compound: Ovalichromene
SMILES: O1C(CC(=O)C=2C1=C3C(OC(C=C3)(C)C)=C(OC)C2)C4=CC=CC=C4
Compound: Dorspoinsettifolin
SMILES: O1C(CC(=O)C2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=CC=C(OC)C=C4
Compound: Obovatin methyl ether
SMILES: O1C(CC(=O)C=2C1=C3C(OC(C=C3)(C)C)=CC2OC)C4=CC=CC=C4
Compound: Emoroidenone
SMILES: O1C(CC2=C3OC(CC(=O)C3=C(OC)C=C12)C4=CC=CC=C4)C(C)=C
Compound: Tephroleocarpin B
SMILES: O1[C@@H](CC(=O)C2=C1C(=C(OC)C=C2O)/C=C/C(C)=C)C3=CC=CC=C3
Compound: Oaxacacin
SMILES: O1C(C=CC2=C1C=C(O)C(=C2OC)C(=O)/C=C/C3=CC=CC=C3)(C)C
Compound: 2,3-dihydroxybenzoic acid
SMILES: OC(=O)c1cccc(O)c1O
Compound: Pongachalcone I
SMILES: O1C(C=CC=2C1=CC(OC)=C(C2O)C(=O)/C=C/C3=CC=CC=C3)(C)C
Compound: Cedreprenone
SMILES: O1C(C=CC2=C1C(=C(OC)C=C2O)C(=O)/C=C/C3=CC=CC=C3)(C)C
Compound: 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone
SMILES: O1C(C=CC2=C1C(=C(O)C(=C2O)C)C(=O)/C=C/C3=CC=CC=C3)(C)C
Compound: Crassichalcone
SMILES: O1C(CC=2C1=CC(OC)=C(C2O)C(=O)/C=C/C3=CC=CC=C3)C(C)=C
Compound: 6'-Demethoxypraecansone B
SMILES: O1C(C=CC2=C1C=CC(=C2OC)C(=O)/C=C(\O)/C3=CC=CC=C3)(C)C
Compound: 4,6-Icosanedione
SMILES: O=C(CCCCCCCCCCCCCC)CC(=O)CCC
Compound: 9-Octadecenyl acetate
SMILES: O(CCCCCCCC/C=C/CCCCCCCC)C(=O)C
Compound: (E)-3,7-Dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate
SMILES: O(CCC(CCC=C(C)C)C)C(=O)CC(CCCC(C)C)C
Compound: 13Z-Octadecenyl acetate
SMILES: O(CCCCCCCCCCCC/C=C\CCCC)C(=O)C
Compound: 13E-Octadecenyl acetate
SMILES: O(CCCCCCCCCCCC/C=C/CCCC)C(=O)C
Compound: (-)-aristolochene
SMILES: C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C
Compound: 2E-Octadecenyl acetate
SMILES: O(C\C=C\CCCCCCCCCCCCCCC)C(=O)C
Compound: 20-Eicosanolide
SMILES: O1CCCCCCCCCCCCCCCCCCCC1=O
Compound: 20:1(7Z)
SMILES: OC(=O)CCCCC/C=C\CCCCCCCCCCCC
Compound: 9-Eicosenoic acid
SMILES: OC(=O)CCCCCCCC=CCCCCCCCCCC
Compound: (17Z)-icosenoic acid
SMILES: CC\C=C/CCCCCCCCCCCCCCCC(O)=O
Compound: trans-gondoic acid
SMILES: OC(=O)CCCCCCCCC/C=C/CCCCCCCC
Compound: 8Z-eicosenoic acid
SMILES: OC(=O)CCCCCC/C=C\CCCCCCCCCCC
Compound: 5Z-eicosenoic acid
SMILES: OC(=O)CCC/C=C\CCCCCCCCCCCCCC
Compound: 5E-eicosenoic acid
SMILES: OC(=O)CCC\C=C\CCCCCCCCCCCCCC
Compound: 13-eicosenoic acid
SMILES: OC(=O)CCCCCCCCCCC/C=C/CCCCCC
Compound: 15Z-eicosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCC/C=C\CCCC
Compound: 15-eicosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCC/C=C/CCCC
Compound: 2Z-Phytenoic Acid
SMILES: OC(=O)/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C
Compound: 2E-Phytenoic acid
SMILES: OC(=O)\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C
Compound: 2E-Phytenic acid
SMILES: OC(=O)\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C
Compound: cis-alpha-octenoic acid
SMILES: OC(=O)/C=C\CCCCC
Compound: delta-octanolide
SMILES: O1C(CCCC1=O)CCC
Compound: (E)-4-Octenoic acid
SMILES: OC(=O)CC\C=C\CCC
Compound: Methyl 2-heptenoate
SMILES: O(C(=O)\C=C\CCCC)C
Compound: Ethyl 2-methyl-4-pentenoate
SMILES: O(C(=O)C(CC=C)C)CC
Compound: dihydromacarpine
SMILES: COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12
Compound: Allyl valerate
SMILES: O(C(=O)CCCC)CC=C
Compound: Ethyl trans-2-methyl-2-pentenoate
SMILES: O(C(=O)\C(=C\CC)\C)CC
Compound: 2-Methylpropyl (2E)-butenoate
SMILES: O(CC(C)C)C(=O)/C=C\C
Compound: 2-Methylallyl butyrate
SMILES: O(C(=O)CCC)CC(C)=C
Compound: ethyl 2-methyl-3-pentenoate
SMILES: [H]C(C)=C([H])C(C)C(=O)OCC
Compound: Isopropyl tiglate
SMILES: O(C(C)C)C(=O)/C(/C)=C/C
Compound: xi-Tetrahydro-3-propyl-2H-pyran-2-one
SMILES: O1CCCC(CCC)C1=O
Compound: 3E-Hexenyl acetate
SMILES: O(CC/C=C/CC)C(=O)C
Compound: 4-hydroxy-2-octenal
SMILES: OC(CCCC)/C=C/C=O
Compound: 1-Hexenyl acetate
SMILES: O(\C=C\CCCC)C(=O)C
Compound: quercetin 3,4'-bissulfate
SMILES: Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O
Compound: 3-Methyl-2-butenyl propionate
SMILES: O(CC=C(C)C)C(=O)CC
Compound: (E)-2-Butenyl butyrate
SMILES: O(C(=O)CCC)C/C=C/C
Compound: 1,6-Dioxaspiro[4.5]decane
SMILES: O1C2(OCCCC2)CCC1
Compound: 2S,4R-Dimethyl-5S-hexanolide
SMILES: O1[C@H]([C@@H](C[C@@H](C1=O)C)C)C
Compound: 4-Methylheptane-3,5-dione
SMILES: O=C(C(C(=O)CC)C)CC
Compound: 6-Methylheptan-2,4-dione
SMILES: O=C(CC(C)C)CC(=O)C
Compound: 3-Methyleneheptanoic acid
SMILES: OC(=O)CC(CCCC)=C
Compound: 7-octenoic acid
SMILES: OC(=O)CCCCCC=C
Compound: 3-Methyl-3Z-heptenoic acid
SMILES: OC(=O)C/C(=C\CCC)/C
Compound: 3-Methyl-2Z-heptenoic acid
SMILES: OC(=O)/C=C(\CCCC)/C
Compound: 3-Methyl-3E-heptenoic acid
SMILES: OC(=O)C/C(=C/CCC)/C
Compound: 2,4-Dimethyl-2-hexenoic acid
SMILES: OC(=O)\C(=C\C(CC)C)\C
Compound: cis-gamma-octenoic acid
SMILES: OC(=O)CC/C=C\CCC
Compound: trans-beta-octenoic acid
SMILES: OC(=O)C\C=C\CCCC
Compound: cis-beta-octenoic acid
SMILES: OC(=O)C/C=C\CCCC
Compound: trans-epsilon-octenoic acid
SMILES: OC(=O)CCCC/C=C/C
Compound: cis-epsilon-octenoic acid
SMILES: OC(=O)CCCC/C=C\C
Compound: trans-delta-octenoic acid
SMILES: OC(=O)CCC/C=C/CC
Compound: 2-methyl-2E-heptenoic acid
SMILES: OC(=O)\C(=C\CCCC)\C
Compound: 2-ethyl-3E-hexenoic acid
SMILES: OC(=O)C(CC)/C=C/CC
Compound: 4-amino-2-methyl-5-phosphooxymethylpyrimidine
SMILES: Cc1ncc(COP(O)(O)=O)c(N)n1
Compound: 6-methyl-5-heptenoic acid
SMILES: OC(=O)CCCC=C(C)C
Compound: 3-Methyl-2E-heptenoic acid
SMILES: OC(=O)\C=C(\CCCC)/C
Compound: Butylmethacrylate
SMILES: O(CCCC)C(=O)C(C)=C
Compound: 2,6-Dimethyl-1,8-octanedioic acid
SMILES: OC(=O)C(CCCC(CC(O)=O)C)C
Compound: 5R-hydroxy-4R-decanolide
SMILES: O1[C@@]([C@H](O)CCCCCC)(CCC1=O)[H]
Compound: 5S-hydroxy-4R-decanolide
SMILES: O1[C@@]([C@@H](O)CCCCCC)(CCC1=O)[H]
Compound: 6-hydroxy-4-Undecanolide
SMILES: O1C(CC(O)CCCCC)CCC1=O
Compound: 9-acetyl pelargonic acid
SMILES: O=C(CCCCCCCCC(O)=O)C
Compound: 3-capryl propionic acid
SMILES: O=C(CCCCCCC)CCC(O)=O
Compound: Pelargonyl acetic acid
SMILES: O=C(CCCCCCCC)CC(O)=O
Compound: 2-formylphenylformamide
SMILES: [H]C(=O)Nc1ccccc1C([H])=O
Compound: 8-propionyl caprylic acid
SMILES: O=C(CCCCCCCC(O)=O)CC
Compound: 4-heptanoyl butyric acid
SMILES: O=C(CCCCCC)CCCC(O)=O
Compound: 2-oxo-undecanoic acid
SMILES: O=C(CCCCCCCCC)C(O)=O
Compound: 2S-hydroxy-10-undecenoic acid
SMILES: O[C@@H](CCCCCCCC=C)C(O)=O
Compound: 2R-hydroxy-10-undecenoic acid
SMILES: O[C@H](CCCCCCCC=C)C(O)=O
Compound: 3,7-Dimethyl-2E-octene-1,8-dioic acid
SMILES: OC(=O)C(CCC/C(/C)=C/C(O)=O)C
Compound: 2,6R-Dimethyl-2E-octen-1,8-dioic acid
SMILES: OC(=O)C[C@@H](CC/C=C(\C)/C(O)=O)C
Compound: 5-Keto-n-caprylic acid
SMILES: O=C(CCCC(O)=O)CCC
Compound: 4-keto-n-caprylic acid
SMILES: O=C(CCCC)CCC(O)=O
Compound: 7-keto-n-caprylic acid
SMILES: O=C(CCCCCC(O)=O)C
Compound: 4-fumarylacetoacetate(2-)
SMILES: [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O
Compound: (Z)-3,7-Dimethyl-2,6-octadienyl decanoate
SMILES: O(C(=O)CCCCCCCCC)C/C=C(\CCC=C(C)C)/C
Compound: (E)-3,7-Dimethyl-2,6-octadienyl decanoate
SMILES: O(C(=O)CCCCCCCCC)C\C=C(\CCC=C(C)C)/C
Compound: 3Z,13E-Octadecadienyl acetate
SMILES: O(CC/C=C\CCCCCCCC/C=C/CCCC)C(=O)C
Compound: 2E,13Z-Octadecadienyl acetate
SMILES: O(C\C=C\CCCCCCCCC/C=C\CCCC)C(=O)C
Compound: 3E,13Z-Octadecadienyl acetate
SMILES: O(CC\C=C\CCCCCCCC/C=C\CCCC)C(=O)C
Compound: 3E,13E-Octadecadienyl acetate
SMILES: O(CC\C=C\CCCCCCCC/C=C/CCCC)C(=O)C
Compound: 2Z,13Z-Octadecadienyl acetate
SMILES: O(C/C=C\CCCCCCCCC/C=C\CCCC)C(=O)C
Compound: 3Z,13Z-Octadecadienyl acetate
SMILES: O(CC/C=C\CCCCCCCC/C=C\CCCC)C(=O)C
Compound: 9Z,12Z-Octadecadienyl acetate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)C
Compound: 20:2(7Z,14Z)
SMILES: OC(=O)CCCCC/C=C\CCCCC/C=C\CCCCC
Compound: 20:2(5Z,13Z)
SMILES: OC(=O)CCC/C=C\CCCCCC/C=C\CCCCCC
Compound: 20:2(5Z,11Z)
SMILES: OC(=O)CCC/C=C\CCCC/C=C\CCCCCCCC
Compound: 20:2(5Z,15Z)
SMILES: OC(=O)CCC/C=C\CCCCCCCC/C=C\CCCC
Compound: 20:2(6,11)
SMILES: OC(=O)CCCC/C=C\CCC/C=C\CCCCCCCC
Compound: 20:2(5Z,9Z)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCC
Compound: 11Z,15Z-eicosadienoic acid
SMILES: OC(=O)CCCCCCCCC/C=C\CC/C=C\CCCC
Compound: 8,11-Eicosadienoic acid
SMILES: OC(=O)CCCCCC/C=C/C\C=C\CCCCCCCC
Compound: 7,13-Eicosadienoic acid
SMILES: OC(=O)CCCCC/C=C/CCCC\C=C\CCCCCC
Compound: (E)-2-Hexenyl (E)-7,9-decadienoate
SMILES: O(C(=O)CCCCC/C=C/C=C)C\C=C\CCC
Compound: 9Z,11E,13-Tetradecatrienyl acetate
SMILES: O(CCCCCCCC\C=C/C=C/C=C)C(=O)C
Compound: triphosphate(5-)
SMILES: [O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Compound: 3E,8Z,11Z-Tetradecatrienyl acetate
SMILES: O(CC\C=C\CCC/C=C\C/C=C\CC)C(=O)C
Compound: 16:3(6Z,9Z,12Z)
SMILES: OC(=O)CCCC/C=C\C/C=C\C/C=C\CCC
Compound: 5E,8E,11E-hexadecatrienoic acid
SMILES: OC(=O)CCC/C=C/C\C=C\C\C=C\CCCC
Compound: 4,7,10-hexadecatrienoic acid
SMILES: OC(=O)CC\C=C\C\C=C\C\C=C\CCCCC
Compound: 9,12,15-hexadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C/CC=C
Compound: 7,10,13-hexadecatrienoic acid
SMILES: OC(=O)CCCCC/C=C/C/C=C/C/C=C/CC
Compound: Hiragonic acid
SMILES: OC(=O)CCCC/C=C/CC/C=C/CC/C=C/C
Compound: L-Altruronic acid
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Compound: 5-Keto-D-gluconate
SMILES: OC(C(O)C(=O)CO)C(O)C(O)=O
Compound: PC(O-14:0/O-1:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC)COCCCCCCCCCCCCCC)([O-])=O
Compound: 3-oxolauric acid
SMILES: CCCCCCCCCC(=O)CC(O)=O
Compound: PC(O-15:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCC)([O-])=O
Compound: 6-hydroxy-tetradecanoic acid
SMILES: OC(CCCCCCCC)CCCCC(O)=O
Compound: 5-hydroxy-tetradecanoic acid
SMILES: OC(CCCCCCCCC)CCCC(O)=O
Compound: 6R-hydroxy-tetradecanoic acid
SMILES: O[C@H](CCCCCCCC)CCCCC(O)=O
Compound: (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
SMILES: O1C2=C(NC(=O)C1O)C=CC(O)=C2
Compound: 1-Isothiocyanato-7-(methylthio)heptane
SMILES: S(CCCCCCCN=C=S)C
Compound: 2-Methoxy-6-methylpyrazine
SMILES: O(C1=NC(C)=CN=C1)C
Compound: 2-Methoxy-5-methylpyrazine
SMILES: O(C1=NC=C(N=C1)C)C
Compound: 2-Methoxy-3-methylpyrazine
SMILES: O(C1=NC=CN=C1C)C
Compound: 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
SMILES: O1C2=C(C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3)C(OC(=O)C)=CC(OC(=O)C)=C2OC
Compound: GDP-L-galactose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: Epigallocatechin 3-O-vanillate
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(OC)=C(O)C=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C(O)=C4
Compound: Dihydroferuloylglycine
SMILES: O(C=1C=C(CCC(OC(=O)CN)=O)C=CC1O)C
Compound: N-lactoyl-Tyrosine
SMILES: OC(=O)C(NC(=O)C(O)C)CC1=CC=C(O)C=C1
Compound: 2,2-dimethyl-3-butenoic acid
SMILES: OC(=O)C(C)(C)C=C
Compound: 4-methyl-4-pentenoic acid
SMILES: OC(=O)CCC(C)=C
Compound: 4-hydroxyhexenal
SMILES: OC(CC)/C=C/C=O
Compound: Adipaldehyde
SMILES: O=CCCCCC=O
Compound: 2Z-Hexenoic acid
SMILES: OC(=O)/C=C\CCC
Compound: delta-hexenoic acid
SMILES: OC(=O)CCCC=C
Compound: trimethyl acrylic acid
SMILES: OC(=O)C(=C(C)C)C
Compound: N-phospho-L-lombricine
SMILES: N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O
Compound: 3-methyl-2Z-pentenoic acid
SMILES: OC(=O)/C=C(\CC)/C
Compound: 3-methyl-4-pentenoic acid
SMILES: OC(=O)CC(C)C=C
Compound: 3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol
SMILES: O(C1C(CCC(C1)C)C(C)C)CC(O)CO
Compound: 4-hydroxy-tridecanoic acid
SMILES: OC(CCCCCCCCC)CCC(O)=O
Compound: 3R-hydroxy-tridecanoic acid
SMILES: O[C@H](CCCCCCCCCC)CC(O)=O
Compound: Epoxyanethole
SMILES: O1C(C1C)C2=CC=C(OC)C=C2
Compound: 3-Phenylpropyl formate
SMILES: O(CCCC1=CC=CC=C1)C=O
Compound: Egomaketone
SMILES: O1C=C(C(=O)CC=C(C)C)C=C1
Compound: Lepalone
SMILES: O1C=C(CCC(=O)C(C)=C)C=C1
Compound: 1,2-Dimethoxy-4-vinylbenzene
SMILES: O(C1=C(OC)C=CC(=C1)C=C)C
Compound: erythro-5-hydroxy-L-lysine
SMILES: NC[C@H](O)CC[C@H](N)C(O)=O
Compound: 4-Methylbenzyl alcohol acetate
SMILES: O(CC1=CC=C(C=C1)C)C(=O)C
Compound: Benzyl propionate
SMILES: O(CC1=CC=CC=C1)C(=O)CC
Compound: Isopropyl benzoate
SMILES: O(C(C)C)C(=O)C1=CC=CC=C1
Compound: 3-Hydroxy-4-phenylbutan-2-one
SMILES: OC(CC1=CC=CC=C1)C(=O)C
Compound: Isoegomaketone
SMILES: O1C=C(C(=O)\C=C\C(C)C)C=C1
Compound: (3-Methylphenyl)methyl acetate
SMILES: O(CC=1C=C(C=CC1)C)C(=O)C
Compound: 2-Methylbenzyl alcohol acetate
SMILES: O(CC=1C(=CC=CC1)C)C(=O)C
Compound: Phenyl butyrate
SMILES: O(C(=O)CCC)C1=CC=CC=C1
Compound: p-Mentha-2,4(8)-dien-9,3-olide
SMILES: O1C=2C(CCC(C2)C)=C(C1=O)C
Compound: 4-Methyl-2-phenyl-1,3-dioxolane
SMILES: O1C(COC1C2=CC=CC=C2)C
Compound: (S)-lactaldehyde
SMILES: [H]C(=O)[C@H](C)O
Compound: 1-(4-Methoxyphenyl)-2-propanone
SMILES: O(C1=CC=C(CC(=O)C)C=C1)C
Compound: Ethyl phenylacetate
SMILES: O(C(=O)CC1=CC=CC=C1)CC
Compound: 1-Phenylethyl acetate
SMILES: O(C(C1=CC=CC=C1)C)C(=O)C
Compound: 2,4-decadiynoic acid
SMILES: OC(=O)C#CC#CCCCCC
Compound: 3,5,7,3'-Tetrahydroxy-6,4',5'-trimethoxyflavone
SMILES: O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(O)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone
SMILES: O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3
Compound: 5,6,7,4'-Tetrahydroxy-3,3',5'-trimethoxyflavone
SMILES: O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(O)=C3O
Compound: 5,7,2',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3
Compound: 5,7,3',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(O)=C(O)C3
Compound: 5,7,3',6'-Tetrahydroxy-6,8,2'-trimethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O
Compound: (S)-2,3-dihydrodipicolinic acid
SMILES: OC(=O)[C@@H]1CC=CC(=N1)C(O)=O
Compound: 5,7,2',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone
SMILES: O1C(C=2C(O)=CC(O)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: 5,7,2',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone
SMILES: O1C(C=2C(O)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone
SMILES: O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: Apuleisin
SMILES: O1C(C2=C(O)C(O)=C(OC)C=C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O
Compound: 5,7,3',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=C(OC)C(O)=C2
Compound: 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC
Compound: Hibiscetin 3,8,4'-trimethyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(O)=C2OC
Compound: Hibiscetin 3,7,4'-trimethyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O
Compound: 3,5,3',4'-Tetrahydroxy-6,7,8-trimethoxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(O)=C1C3=CC(O)=C(O)C=C3
Compound: 5,6,3',4'-Tetrahydroxy-3,7,8-trimethoxyflavone
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC
Compound: ricinine
SMILES: COc1ccn(C)c(=O)c1C#N
Compound: 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC
Compound: alpha-1,5-L-Arabinobiose
SMILES: O1[C@@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1CO
Compound: xi-2,2,6-Trimethyl-1,4-cyclohexanedione
SMILES: O=C1C(CC(=O)CC1C)(C)C
Compound: Allyl hexenoate
SMILES: O(C(=O)\C=C\CCC)CC=C
Compound: (E)-2,6-Dimethyl-2,5-heptadienoic acid
SMILES: OC(=O)\C(=C\CC=C(C)C)\C
Compound: Anapear
SMILES: O(C(=O)CC/C=C/CC=C)C
Compound: 2,4-Hexadienyl propionate
SMILES: O(C/C=C/C=C/C)C(=O)CC
Compound: 3,5,5-Trimethyl-1,2-cyclohexanedione
SMILES: O=C1C(CC(CC1=O)(C)C)C
Compound: Enol-3,5,5-Trimethyl-1,2-cyclohexanedione
SMILES: OC1=C(CC(CC1=O)(C)C)C
Compound: Octahydro-2H-1-benzopyran-2-one
SMILES: O1C2C(CCCC2)CCC1=O
Compound: 2-nonen-4-olide
SMILES: O1C(CCCCC)C=CC1=O
Compound: (2-Hydroxymethyl-cyclohexyl)-acetic acid lactone
SMILES: O1CC2C(CCCC2)CC1=O
Compound: 3E-Nonen-2,5-dione
SMILES: O=C(CCCC)/C=C/C(=O)C
Compound: 3Z-Nonen-2,5-dione
SMILES: O=C(CCCC)/C=C\C(=O)C
Compound: 2Z,4E-nonadienoic acid
SMILES: OC(=O)/C=C\C=C\CCCC
Compound: 2E,6Z-nonadienoic acid
SMILES: OC(=O)\C=C\CC/C=C\CC
Compound: 5-nonynoic acid
SMILES: OC(=O)CCCC#CCCC
Compound: 4-nonynoic acid
SMILES: OC(=O)CCC#CCCCC
Compound: 2-nonynoic acid
SMILES: OC(=O)C#CCCCCCC
Compound: 7-nonynoic acid
SMILES: OC(=O)CCCCCC#CC
Compound: 6-nonynoic acid
SMILES: OC(=O)CCCCC#CCC
Compound: 4-Chloro-3,5-dimethoxybenzyl alcohol
SMILES: ClC=1C(OC)=CC(=CC1OC)CO
Compound: Egregiachloride A
SMILES: Cl[C@H]([C@]1([C@@H]([C@H]2O[C@H]2C1)/C=C\C/C=C\CCCCC(O)=O)[H])CC
Compound: A-Ketoglutaric acid oxime
SMILES: OC(=O)CC/C(=N\O)/C(O)=O
Compound: 9-Carboxymethoxymethylguanine
SMILES: O(CN1C=2N=C(NC(=O)C2N=C1)N)CC(O)=O
Compound: 3,4-dichloro-tridecanoic acid
SMILES: ClC(CCCCCCCCC)C(Cl)CC(O)=O
Compound: PGF2alpha-dihydroxypropanylamine
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(=O)NC(CO)CO
Compound: hainanic acid A
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C(O)=O
Compound: saxitoxin(2+)
SMILES: [H][C@@]12NC(=[NH2+])N[C@]11N(CCC1(O)O)C(=[NH2+])N[C@H]2COC(N)=O
Compound: tetrodotoxin(1+)
SMILES: [H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O
Compound: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde
SMILES: OC(=O)C(\O)=C/C(=C\C=O)C(O)=O
Compound: PF1022A
SMILES: C1(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)CC=2C=CC=CC2)=O)CC(C)C)C)=O)C)=O)CC(C)C)C)=O)CC=3C=CC=CC3)=O)CC(C)C)C)=O)C)=O
Compound: PF1022B
SMILES: C1(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)CC=2C=CC=CC2)=O)CC(C)C)C)=O)CC=3C=CC=CC3)=O)CC(C)C)C)=O)CC=4C=CC=CC4)=O)CC(C)C)C)=O)CC=5C=CC=CC5)=O
Compound: PF1022C
SMILES: C1(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)CC=2C=CC=CC2)=O)CC(C)C)C)=O)CC=3C=CC=CC3)=O)CC(C)C)C)=O)CC=4C=CC=CC4)=O)CC(C)C)C)=O)C)=O
Compound: PF1022D
SMILES: C1(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)CC=2C=CC=CC2)=O)CC(C)C)C)=O)C)=O)CC(C)C)C)=O)C)=O)CC(C)C)C)=O)C)=O
Compound: PF1022F
SMILES: C1(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H](C(O[C@@H](C(N([C@H]1CC(C)C)C)=O)C)=O)CC(C)C)C)=O)C)=O)CC(C)C)C)=O)C)=O)CC(C)C)C)=O)C)=O
Compound: (5E)-5-nonen-2-one
SMILES: CCC\C=C\CCC(C)=O
Compound: (5Z)-5-nonen-2-one
SMILES: CCC\C=C/CCC(C)=O
Compound: dihydrolipoic acid
SMILES: OC(=O)CCCCC(S)CCS
Compound: 9-cis-lycopene
SMILES: CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
Compound: 15-cis-lycopene
SMILES: CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
Compound: Z-L-Lys-SBzl hydrochloride
SMILES: Cl.NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1
Compound: 5alpha-dihydrocorticosterone
SMILES: C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C)O)[H])[H]
Compound: 5alpha-dihydroaldosterone
SMILES: C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C=O)O)[H])[H]
Compound: thiobenzyl benzyloxycarbonyl-L-lysinate
SMILES: NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1
Compound: thiobenzyl benzyloxycarbonyl-L-lysinate(1+)
SMILES: [NH3+]CCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1
Compound: L-778,123 (free base)
SMILES: ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
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]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: DIMBOA
SMILES: COc1ccc2N(O)C(=O)C(O)Oc2c1
Compound: amperozide
SMILES: CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1
Compound: ribavirin 5'-diphosphate
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1,2,4-triazole-3-carboxamide
SMILES: NC(=O)C1=NNC=N1
Compound: ribavirin carboxylic acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C(O)=O
Compound: amperozide(1+)
SMILES: CCNC(=O)N1CC[NH+](CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1
Compound: amperozide hydrochloride
SMILES: Cl.CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1
Compound: 3,3-diethyl-2-pyrrolidinone
SMILES: CCC1(CC)CCNC1=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
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](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: cis-flupenthixol(2+)
SMILES: OCC[NH+]1CC[NH+](CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Compound: cis-flupenthixol dihydrochloride
SMILES: Cl.Cl.OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
Compound: beauveriolide I
SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
Compound: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine hydrochloride
SMILES: Cl.C1CCN(CC1)C1(CCCCC1)C1=CC2=C(S1)C=CC=C2
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: (6R,7S)-2,2,6-trimethyl-10-methylenebicyclo[5.4.0]undec-1(11)-ene
SMILES: [C@]12(CCC(C=C1C(CCC[C@H]2C)(C)C)=C)[H]
Compound: 4-phenyl-3-furoxancarbonitrile
SMILES: [O-][N+]1=C(C#N)C(=NO1)C1=CC=CC=C1
Compound: gamma-cadinene
SMILES: C=1C2C(CCC1C)C(CCC2C(C)C)=C
Compound: 7-keto-25-hydroxycholesterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C
Compound: 7beta,25-dihydroxycholesterol
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C
Compound: RK-24466
SMILES: NC1=C2C(=NC=N1)N(C=C2C1=CC=C(OC2=CC=CC=C2)C=C1)C1CCCC1
Compound: L-glutamine
SMILES: N[C@@H](CCC(N)=O)C(O)=O
Compound: AMN082 dihydrochloride
SMILES: Cl.Cl.C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1
Compound: N,N'-bis(diphenylmethyl)ethane-1,2-diamine(2+)
SMILES: C(C[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1)[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1
Compound: chlorprothixene hydrochloride
SMILES: Cl.[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
Compound: chlorprothixene(1+)
SMILES: [H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-{beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 2-(1H-benzimidazol-2-yl)aniline
SMILES: NC1=C(C=CC=C1)C1=NC2=C(N1)C=CC=C2
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-{beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: Taxol side chain diol
SMILES: O[C@H]([C@@H](NC(=O)C1=CC=CC=C1)C2=CC=CC=C2)CO
Compound: S-vinylcysteine
SMILES: S(C[C@H](N)C(O)=O)C=C
Compound: Propylthiourea
SMILES: S=C(NCCC)N
Compound: L-aspartic 4-semialdehyde
SMILES: [H]C(=O)C[C@H](N)C(O)=O
Compound: 2-Methylquinolin-8-ol
SMILES: OC=1C=2N=C(C=CC2C=CC1)C
Compound: 3-(Butyl sulfinyl)-alanine
SMILES: S(=O)(CCCC)C[C@H](N)C(O)=O
Compound: Cyclopenta[b]pyran-5-octanoic acid, octahydro-.epsilon.,2,6-trioxo-, (4aR,5R,7aS)-
SMILES: O1[C@@]2([C@@]([C@H](C(=O)C2)CCC(=O)CCCCC(O)=O)(CCC1=O)[H])[H]
Compound: Omega-(Hypoxanthin-9-yl)-pentoxycarbonyl-leucyl-methionine
SMILES: S(C[C@H](NC(=O)[C@@H](NC(OCCCCCN1C=2N=CNC(=O)C2N=C1)=O)CC(C)C)C(O)=O)C
Compound: 4-Demethylsimmondsin 2'-ferulate
SMILES: O([C@@H]/1C[C@H](OC)[C@H](O)[C@@H](O)\C1=C/C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO
Compound: 2-Amino-4,6-dihydroxypyrimidine
SMILES: OC=1N=C(NC(=O)C1)N
Compound: Ethyl p-coumarate
SMILES: O(CC)C(=O)\C=C\C1=CC=C(O)C=C1
Compound: 8Z,14Z-Eicosadienoic acid
SMILES: OC(=O)CCCCCC/C=C\CCCC/C=C\CCCCC
Compound: Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-nitro-
SMILES: O(C=1C(CCNCC=2C(OC)=CC=CC2)=CC(OC)=C([N+]([O-])=O)C1)C
Compound: loganate
SMILES: [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5,6-Dihydroxy-8Z,11Z,14Z-eicosatrienoic acid, 1,5-lactone
SMILES: O1C(CCCC1=O)C(O)C/C=C\C/C=C\C/C=C\CCCCC
Compound: D6-Ambrettolide
SMILES: O1CCCCCCCCCC=CCCCCC1=O
Compound: Myricolal
SMILES: OC1C(C2C(C3C(C=4C(C5C(CC4)(CCC(C5)(C)C)C=O)(CC3)C)(CC2)C)(CC1)C)(C)C
Compound: 2-Chloro-L-phenylalanine
SMILES: ClC=1C(C[C@H](N)C(O)=O)=CC=CC1
Compound: 8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, methyl ester, (8Z,11Z)-
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\CCCCCCC(OC)=O)CCCCC
Compound: N6-2-(4-Aminophenyl)ethyladenosine
SMILES: O1C(N2C3=NC=NC(NCCC4=CC=C(N)C=C4)=C3N=C2)C(O)C(O)C1CO
Compound: DL-beta-Homophenylalanine
SMILES: OC(=O)CC(N)CC1=CC=CC=C1
Compound: 2-Hydroxymethyl Loratadine
SMILES: ClC1=CC2=C(C(=C3CCN(CC3)C(OCC)=O)C=4N=C(C=CC4CC2)CO)C=C1
Compound: alpha,gamma-Onoceradienedione
SMILES: O=C1C(C2C(C(CCC3C4(C(C(C(=O)CC4)(C)C)CC=C3C)C)C(CC2)=C)(CC1)C)(C)C
Compound: Isomajdine
SMILES: O1C(C2C(CC3N(C2)CCC34C5=C(NC4=O)C(OC)=C(OC)C=C5)C(=C1)C(OC)=O)C
Compound: 1-aminocyclopropanecarboxylic acid
SMILES: NC1(CC1)C(O)=O
Compound: 10,11-Epidioxycalamene
SMILES: O1OC(C2CCC1(C3=C2C=C(C=C3)C)C)(C)C
Compound: 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)-rel-
SMILES: O1[C@H](CCCCCCCC)[C@H](C(C1=O)=C)C(O)=O
Compound: 4-Hydroxymethyl Loratadine
SMILES: ClC1=CC2=C(C(=C3CCN(CC3)C(OCC)=O)C4=NC=CC(=C4CC2)CO)C=C1
Compound: trans-Hydroxy Glimepiride
SMILES: S(=O)(=O)(NC(=O)NC1CCC(CC1)CO)C2=CC=C(CCNC(=O)N3CC(=C(C3=O)CC)C)C=C2
Compound: 7-Hydroxywarfarin
SMILES: O1C(=O)C(C(CC(=O)C)C2=CC=CC=C2)=C(O)C3=C1C=C(O)C=C3
Compound: 2-Chloroamphetamine
SMILES: ClC=1C(CC(N)C)=CC=CC1
Compound: 7-Hydroxymitragynine
SMILES: O[C@]12C(=NC3=C1C(OC)=CC=C3)[C@]4(N(C[C@H]([C@H](C4)/C(/C(OC)=O)=C\OC)CC)CC2)[H]
Compound: piperonylate
SMILES: [O-]C(=O)C1=CC=C2OCOC2=C1
Compound: 3-methoxybenzoate
SMILES: COC1=CC(=CC=C1)C([O-])=O
Compound: (benzyloxy)acetic acid
SMILES: OC(=O)COCC1=CC=CC=C1
Compound: diphthine
SMILES: C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O
Compound: (E,E)-di-1-propenyl sulfide
SMILES: C\C=C\S\C=C\C
Compound: (Z,Z)-di-1-propenyl sulfide
SMILES: C\C=C/S\C=C/C
Compound: (E,Z)-di-1-propenyl sulfide
SMILES: C\C=C\S\C=C/C
Compound: (S)-2-hydroxymethylglutarate
SMILES: O=C([C@H](CO)CCC(=O)[O-])[O-]
Compound: 7-hydroxy-8-methoxycoumarin
SMILES: C12=C(C=CC(=C1OC)O)C=CC(O2)=O
Compound: 3-(tert-butyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
SMILES: O1C2=C(CC1)C=C(CNC(=O)C=3N(N=C(C(C)(C)C)C3)C)C=C2
Compound: PA(20:3(5Z,8Z,11Z)/0:0)
SMILES: P(OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(O)(O)=O
Compound: alpha-pyrrolidinopropiophenone
SMILES: O=C(C(N1CCCC1)C)C2=CC=CC=C2
Compound: Boc-D-asparagine
SMILES: O(C(C)(C)C)C(=O)N[C@H](CC(=O)N)C(O)=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: Gatratet
SMILES: S(CC[C@H](NC(=O)[C@@H](NC(OCC1=CC=CC=C1)=O)CC=2C=3C(NC2)=CC=CC3)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)C
Compound: 2-Phenylmalonaldehyde
SMILES: O=CC(C1=CC=CC=C1)C=O
Compound: (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-2-ol
SMILES: OC([C@@H](CC=C(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C)\C)(C)C
Compound: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopropanecarbonyloxy)-9-luoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](OC(=O)C4CC4)([C@@H](C3)C)C(=O)COC(=O)C5CCCCC5)(C[C@@H]1O)C)[H])(CCC=6[C@]2(C)C=CC(=O)C6)[H]
Compound: (R)-(-)-2-Phenylglycinol
SMILES: OC[C@H](N)C1=CC=CC=C1
Compound: Valorphin
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)CC4=CC=C(O)C=C4
Compound: 2,6-Dimethylphenol
SMILES: OC1=C(C=CC=C1C)C
Compound: 3-Cysteinylacetaminophen
SMILES: S(C[C@H](N)C(O)=O)C=1C=C(NC(=O)C)C=CC1O
Compound: [2-[[1-[[1-[2-[(1-Carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
SMILES: O=C(N1C(CCC1)C(=O)NC(C(O)C)C(O)=O)C(NC(=O)C(NC(=O)C[NH3+])CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3
Compound: Tyr Gly Ser Trp
SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)CO)CC=2C=3C(NC2)=CC=CC3
Compound: N-(2,4-Dinitrophenyl)-L-alanine methyl ester
SMILES: O(C(=O)[C@@H](NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C)C
Compound: Tyr Trp Gly Ser
SMILES: O=C(NCC(=O)NC(CO)C(O)=O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)CC=2C=3C(NC2)=CC=CC3
Compound: Trp Gly Ser Tyr
SMILES: O=C(NCC(=O)NC(C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)CO)C(N)CC=2C=3C(NC2)=CC=CC3
Compound: Phe Met Asn Thr
SMILES: S(CCC(NC(=O)C(N)CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(C(O)C)C(O)=O)C
Compound: 2'-Hydroxy-6'-methoxyacetophenone
SMILES: O(C=1C(=C(O)C=CC1)C(=O)C)C
Compound: Met Gln Phe Ser
SMILES: S(CCC(N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(O)=O)C
Compound: 4-Chromanone
SMILES: O1CCC(=O)C=2C1=CC=CC2
Compound: Met Phe Ser Gln
SMILES: S(CCC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(=O)NC(CCC(=O)N)C(O)=O)CO)C
Compound: 4-Hydroxyphenobarbital
SMILES: O=C1NC(=O)NC(=O)C1(CC)C2=CC=C(O)C=C2
Compound: vellosimine
SMILES: C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O
Compound: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl-
SMILES: O=C1NC(=O)NC(=O)C1(CCO)C2=CC=CC=C2
Compound: 3'-Hydroxy-alpha-naphthoflavone
SMILES: O1C=2C=3C(C=CC2C(=O)C=C1C4=CC(O)=CC=C4)=CC=CC3
Compound: Trp Asp Met Thr
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)CC(O)=O)C(=O)NC(C(O)C)C(O)=O)C
Compound: Ser Ala Cys Trp
SMILES: SCC(NC(=O)C(NC(=O)C(N)CO)C)C(=O)NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O
Compound: Trp Thr Gly Cys
SMILES: SCC(NC(=O)CNC(=O)C(NC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)C(O)C)C(O)=O
Compound: Bestatin (hydrochloride)
SMILES: Cl.O[C@@H]([C@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
Compound: Ser Gly Trp Tyr
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)C(NC(=O)CNC(=O)C(N)CO)CC=2C=3C(NC2)=CC=CC3
Compound: Trp Gly Tyr Ser
SMILES: O=C(NC(CO)C(O)=O)C(NC(=O)CNC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)CC3=CC=C(O)C=C3
Compound: Mandelic Acid, Methyl Ester
SMILES: OC(C1=CC=CC=C1)C(OC)=O
Compound: (E)-Squamosamide
SMILES: O(C1=CC(/C(/C(=O)NCCC2=CC=C(O)C=C2)=C/C3=CC(OC)=C(O)C=C3)=CC(OC)=C1O)C
Compound: oxamic acid
SMILES: NC(=O)C(O)=O
Compound: 2'-Hydroxy-alpha-naphthoflavone
SMILES: O1C=2C=3C(C=CC2C(=O)C=C1C=4C(O)=CC=CC4)=CC=CC3
Compound: 4-[[5-(acetylamino)-1-methyl-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide
SMILES: S(=O)(=O)(NC(=O)C1=CC(OC)=C(CC=2C3=C(N(C2)C)C=CC(NC(=O)C)=C3)C=C1)C=4C(=CC=CC4)C
Compound: N-(4-methylphenyl)sulonylbenzenecarbothioamide
SMILES: S(=O)(=O)(NC(=S)C1=CC=CC=C1)C2=CC=C(C=C2)C
Compound: Ser Ala Trp Cys
SMILES: SCC(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)C)CC=1C=2C(NC1)=CC=CC2)C(O)=O
Compound: Cys Ala Ser Trp
SMILES: SCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O)CO)C
Compound: Methyl (2-hydroxyphenyl)acetate
SMILES: OC=1C(CC(OC)=O)=CC=CC1
Compound: Asn Val Asn Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C(NC(=O)C(NC(=O)C(N)CC(=O)N)C(C)C)CC(=O)N
Compound: Asn Asn Pro Val
SMILES: O=C(NC(C(C)C)C(O)=O)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(=O)N)CC(=O)N
Compound: Gln Gln Ala Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)N)CCC(=O)N)C
Compound: Asp Gly Arg Asn
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(NC(=O)CNC(=O)C(N)CC(O)=O)CCCN=C(N)N
Compound: Asp Ile Met Thr
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)CC(O)=O)C(CC)C)C(=O)NC(C(O)C)C(O)=O)C
Compound: Propanedioic acid, (methoxyimino)-, dimethyl ester
SMILES: O(C(=O)C(=NOC)C(OC)=O)C
Compound: N2-Formyl-L-serinamide
SMILES: OC[C@H](NC=O)C(=O)N
Compound: 4-Hydroxy-L-isoleucine
SMILES: OC([C@@H]([C@H](N)C(O)=O)C)C
Compound: O-Methyl-DL-serine
SMILES: O(CC(N)C(O)=O)C
Compound: N-Nitroso-N-methyl-3-aminopropionic acid
SMILES: OC(=O)CCN(N=O)C
Compound: Nicotinamide arabinoside adenine dinucleotide
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OP(OC[C@H]4O[C@H]([N+]=5C=C(C=CC5)C(=O)N)[C@@H]([O-])[C@@H]4O)(O)=O)(O)=O
Compound: L-alpha-Glutamyl-L-cysteinylglycine Glutathione
SMILES: S(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(O)=O
Compound: 8-Methoxy-5-(pentafluorophenyl)quinoline
SMILES: FC1=C(C2=C3C(N=CC=C3)=C(OC)C=C2)C(F)=C(F)C(F)=C1F
Compound: ((Imino(methoxy)methyl)amino)(diphenoxy)phosphine oxide
SMILES: P(OC1=CC=CC=C1)(OC2=CC=CC=C2)(=O)/N=C(\OC)/N
Compound: 2-(Diethylamino)-3,6-dinitro-4H-1-benzopyran-4-one
SMILES: O1C(N(CC)CC)=C([N+]([O-])=O)C(=O)C2=C1C=CC([N+]([O-])=O)=C2
Compound: 3,5-Dinitro-N-(2-oxo-2-phenylethyl)benzamide
SMILES: O=C(NCC(=O)C1=CC=CC=C1)C2=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C2
Compound: 8-Methoxyeriodictyol
SMILES: O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC(O)=C(O)C=C3
Compound: L-Alaninamide, glycyl-N-(2-mercaptoethyl)-, 2,2'-disulfide bis(trifluoroacetate)
SMILES: S(SCCNC(=O)[C@@H](NC(=O)CN)C)CCNC(=O)[C@@H](NC(=O)CN)C.FC(F)(F)C(O)=O.FC(F)(F)C(O)=O
Compound: N,N,N-Trimethyl-9H-fluoren-9-aminium iodide
SMILES: [I-].[N+](C1C=2C(C=3C1=CC=CC3)=CC=CC2)(C)(C)C
Compound: Formamide, N-((4-((3-(trifluoromethyl)phenyl)amino)-3-pyridinyl)sulfonyl)-
SMILES: S(=O)(=O)(NC=O)C1=C(NC=2C=C(C=CC2)C(F)(F)F)C=CN=C1
Compound: Nitrofor
SMILES: FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC)CC)C([N+]([O-])=O)=C1
Compound: (2R,2'R)-2,2'-[(2-Iodo-1,3-phenylene)bis(oxy)]bis[N-(2,4,6-trimethylphenyl)propanamide]
SMILES: IC1=C(O[C@@H](C(=O)NC2=C(C=C(C=C2C)C)C)C)C=CC=C1O[C@@H](C(=O)NC3=C(C=C(C=C3C)C)C)C
Compound: 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone
SMILES: O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C=CC(O)=C3
Compound: 2-Deoxy-2,3-didehydro-N-glycoloylneuraminic acid
SMILES: O1[C@]([C@H](NC(=O)CO)[C@@H](O)C=C1C(O)=O)([C@H](O)[C@H](O)CO)[H]
Compound: Terestigmine
SMILES: O1N(CC[C@@]2([C@]1(N(C3=C2C=C(OC(=O)NCCCCCCC)C=C3)C)[H])C)C
Compound: Acetic acid-1-(2-ethoxyethoxy)ethan-1-ol
SMILES: O(CCOCC)C(O)C.OC(=O)C
Compound: Asp Thr His Gly
SMILES: OC(C(NC(=O)C(N)CC(O)=O)C(=O)NC(CC=1NC=NC1)C(=O)NCC(O)=O)C
Compound: Thr Tyr Gly Gly
SMILES: OC(C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(O)=O)C
Compound: Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
SMILES: FC(F)(F)C(OC)(O)CC(OC)=O
Compound: 3,4-Methylenedioxybenzyl methyl ketoximine
SMILES: O1C2=C(OC1)C=CC(CC(=NO)C)=C2
Compound: Gly Gly Thr Tyr
SMILES: OC(C(NC(=O)CNC(=O)CN)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C
Compound: Tiaprost
SMILES: S1C=C(OCC(O)\C=C\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(O)=O)C=C1
Compound: Ala Ala Gly Ala
SMILES: O=C(NCC(=O)NC(C)C(O)=O)C(NC(=O)C(N)C)C
Compound: 3-Aminopentanoic acid
SMILES: OC(=O)CC(N)CC
Compound: 4-guanidinobutanamide
SMILES: NC(=N)NCCCC(N)=O
Compound: 1-(3-Isocyanatophenyl)-5-(methylsulfanyl)-1H-tetrazole
SMILES: S(C=1N(N=NN1)C=2C=C(N=C=O)C=CC2)C
Compound: N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitrobenzohydrazide
SMILES: S(CC(=O)NNC(=O)C1=CC=C([N+]([O-])=O)C=C1)C=2N(C)C=NN2
Compound: Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-thiohexopyranoside
SMILES: S(C1OC(C(OC(=O)C)C(OC(=O)C)C1N2C(=O)C=3C(C2=O)=CC=CC3)COC(=O)C)C
Compound: Dehydrofelodipine
SMILES: ClC1=C(C2=C(C(=NC(=C2C(OC)=O)C)C)C(OCC)=O)C=CC=C1Cl
Compound: (R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid
SMILES: O(C(C)(C)C)C(=O)[C@H](N)CCC(O)=O
Compound: Dibutyl terephthalate
SMILES: O(CCCC)C(=O)C1=CC=C(C(OCCCC)=O)C=C1