MonarchInit/C3PO huggingface dataset:
Compound: 5beta-cholest-24-ene-3alpha,7alpha-diol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Ptilosteroid B
SMILES: S(O[C@H]1C[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H]([C@@H](O)C4)C=C)C)[H])(CC[C@]2([C@@H](O)[C@H]1O)[H])[H])[H])C)(O)(=O)=O
Compound: Theonellasterol D
SMILES: O([C@@]12[C@@]3([C@@](CCC1=C4[C@@]([C@](C[C@H]4O)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC2)C)(C([C@@H](O)CC3)=C)[H])C)C
Compound: 9-octadecen-4-olide
SMILES: O1C(CCCC/C=C/CCCCCCCC)CCC1=O
Compound: 5-Cholestene-3beta,7alpha,12alpha,25-tetrol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(=C[C@H]3O)C[C@@H](O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Compound: 5beta-Cholane-3alpha,7alpha,12alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC)C)[H])[H])C
Compound: 2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC[C@@]2(C[C@@H]1O)[H])[H])[H])C
Compound: Nebrosteroid L
SMILES: O([C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(C(C)C)=C)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C=O)[H])C)[H])[H])C(=O)C
Compound: PGE2 1,15-lactone
SMILES: O[C@H]1[C@]2([C@](C(=O)C1)(CC=CCCCC(O[C@H](C=C2)CCCCC)=O)[H])[H]
Compound: 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@@]1(O)CC[C@H](CO[C@@H]6O[C@@H]([C@@H](O)C(O)C6O)CO)C)C)[H])[H]
Compound: Bolusanthin
SMILES: O1CC(O)(C2=CC(O)=C(OC)C=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: (22S)-hydroxysitosterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](CC)C(C)C
Compound: PS(17:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(18:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Cerarvensin
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1)(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H]
Compound: Ptilosteroid C
SMILES: S(O[C@H]1C[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](C[C@H]4O)C=C)C)[H])(CC[C@]2([C@@H](O)[C@H]1O)[H])[H])[H])C)(O)(=O)=O
Compound: Apigenin 7-(6''-methylglucuronide)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(OC)=O
Compound: 3,12-Dioxochol-4-en-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: PC(13:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PS(15:0/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3alpha,7beta,21chi-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)CO)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: PS(18:2(9Z,12Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: DG(13:0/18:2(9Z,12Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
Compound: PC(O-18:1(9Z)/O-1:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC)COCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PS(21:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (20S,24S)-24-ethylthornasterol
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)[C@H](C(C)C)CC)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: Apigenin 7,4'-diglucuronide
SMILES: O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)C(O)=O)C=C4)=CC(=O)C3=C(O)C2)C(O)=O
Compound: (-)-Ceriferol 1
SMILES: OCC1=CC[C@@H](CCC(=CCCC(=CCC1)C)C)C(CCC=C(C)C)=C
Compound: 8S-hydroxy-hexadecanoic acid
SMILES: O[C@@H](CCCCCCCC)CCCCCCC(O)=O
Compound: trans-selacholeic acid
SMILES: OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
Compound: DG(14:1(9Z)/17:2(9Z,12Z)/0:0)[iso2]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCC)CO)C(=O)CCCCCCC/C=C\C/C=C\CCCC
Compound: Azaleatin 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO
Compound: 3alpha,7alpha-Dihydroxy-22-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)C(=O)CC(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: PC(O-16:1(9Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: 7Z,13Z,16Z,19Z-Docosatetraenyl isobutyrate
SMILES: O(CCCCCC/C=C\CCCC/C=C\C/C=C\C/C=C\CC)C(=O)C(C)C
Compound: Apigenin 7-galacturonide
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O
Compound: DL-4-hydroxy stearic acid
SMILES: OC(CCCCCCCCCCCCCC)CCC(O)=O
Compound: 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate
SMILES: S(O)(=O)(=O)C=1C=2OC(=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=O)C2C(O)=CC1O)C4=CC=CC=C4
Compound: PC(O-16:1(1E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)CO\C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: 4,7,10,13-Eicosatetraenoic acid
SMILES: OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCC
Compound: 5-Cholestene-3beta,7alpha,12alpha,24-tetrol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(=C[C@H]3O)C[C@@H](O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)C)C)[H])[H])C
Compound: Heptadecan-2-one
SMILES: O=C(CCCCCCCCCCCCCCC)C
Compound: PS(O-18:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol
SMILES: O1[C@H](OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(O)[C@H](O)[C@H]1C(O)=O
Compound: 2-oxo-heptadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCCC)C(O)=O
Compound: 3a,20b-Pregnanediol
SMILES: O[C@H](C1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: PC(P-20:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCCCC)([O-])=O
Compound: (20R)-24-Hydroxy-19-norgeminivitamin D3
SMILES: O[C@H](CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)[H])C)[H])CCCC(O)(C)C)C(O)(C)C
Compound: 5beta-Cholane-3alpha,6alpha,24-triol
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCO)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: Vitamin D3 butyrate
SMILES: O([C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C)C(=O)CCC
Compound: 11E-Hexadecenyl acetate
SMILES: O(CCCCCCCCCC/C=C/CCCC)C(=O)C
Compound: 20:2(5Z,9Z)(11Me,15Me,19Me)
SMILES: OC(=O)CCC/C=C\CC/C=C\C(CCCC(CCCC(C)C)C)C
Compound: Axillarin 7-sulfate
SMILES: S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1OC)C3=CC(O)=C(O)C=C3)(O)(=O)=O
Compound: Japonicumins A
SMILES: O[C@H]1[C@@]2([C@@]3([C@](C([C@H](O)CC3)(C)C)(C(C=C2C[C@]4(C([C@@]5(C([C@](CCC5)(CO)C)CC4)C)C1)C)=C)[H])C)[H]
Compound: 23-methyl-5Z,9Z-tetracosadienoic acid
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C
Compound: PC(19:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COC(=O)CCCCCCCCCCCCCCCCCC)([O-])=O
Compound: PS(20:3(8Z,11Z,14Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(22:1(11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: 14R-Methyl-8E-hexadecenal
SMILES: O=CCCCCCC\C=C\CCCC[C@@H](CC)C
Compound: PS(17:1(9Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: DG(12:0/16:0/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC)CO
Compound: PE(20:3(8Z,11Z,14Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Chatenaytrienin 1
SMILES: O1[C@H](C=C(CCCCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCC)C1=O)C
Compound: PC(17:0/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)([O-])=O
Compound: 2,3,23-Triacetylsericic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1OC(=O)C)C)(COC(=O)C)C)C(=O)C
Compound: Ptilosteroid A
SMILES: S(O[C@H]1C[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H]([C@@H](O)[C@H]4O)C=C)C)[H])(CC[C@]2([C@@H](O)[C@H]1O)[H])[H])[H])C)(O)(=O)=O
Compound: 3,7,11,15-Tetramethylhexadeca-1,3E,6E,10E,14-pentaene
SMILES: C(C\C=C(\CCC=C(C)C)/C)/C(=C/C/C=C(/CC)\C)/C
Compound: Chatenaytrienin 2
SMILES: O1[C@H](C=C(CCCCCCCC/C=C\CC/C=C\CC/C=C\CCCCCCCCCCCC)C1=O)C
Compound: 3-oxo-heptadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCC)CC(O)=O
Compound: Anatoxin a(s)
SMILES: P(ON1[C@@H](CN(C)C)CN=C1N)(OC)(O)=O
Compound: Momorcharaside B
SMILES: O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: PS(20:4(5Z,8Z,11Z,14Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2,3-dinor Fluprostenol
SMILES: FC(F)(F)C1=CC(OCC(O)\C=C\[C@@H]2C(C(O)CC2O)C/C=C\CC(O)=O)=CC=C1
Compound: 5'-Hydroxy-7,4'-dimethoxy-5,2'-oxido-4-phenylcoumarin
SMILES: O1C=2C=3C(C=4C1=CC(OC)=C(O)C4)=CC(OC3C=C(OC)C2)=O
Compound: Desmethylmianserin
SMILES: N12C(CNCC1)C=3C(CC=4C2=CC=CC4)=CC=CC3
Compound: Malyngamide H
SMILES: O1[C@@]2([C@]1(CC=C(C2=O)C)[H])C(CCNC(=O)CC\C=C\C[C@@H](OC)CCCCCCC)=C
Compound: PS(17:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: BAY-41-8543
SMILES: FC=1C(CN2N=C(C3=C2N=CC=C3)C=4N=C(N)C(N5CCOCC5)=C(N4)N)=CC=CC1
Compound: 14-methyl-8-hexadecen-1-ol
SMILES: OCCCCCCC\C=C\CCCCC(CC)C
Compound: pentacosanal
SMILES: O=CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: 4E,7Z,10Z-Tridecatrienyl acetate
SMILES: O(CCC/C=C/C/C=C\C/C=C\CC)C(=O)C
Compound: 9Z,14Z-Octadecadien-12-ynoic acid
SMILES: OC(=O)CCCCC#CC/C=C\CCC/C=C\CCC
Compound: 3R,4S-epoxy-6Z,9Z-heptadecadiene
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\CCCCCCC)CC
Compound: PS(19:0/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 4Z,8Z-Heptadecadiene
SMILES: C(CCC/C=C\CC/C=C\CCC)CCCC
Compound: PI(17:2(9Z,12Z)/19:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)=O
Compound: 3,7,11-Trimethyl-6E,10-dodecadien-1-ol
SMILES: OCCC(CC/C=C(/CCC=C(C)C)\C)C
Compound: Palmyrolide A
SMILES: O1[C@](C(C)(C)C)(C[C@H](CCCC(=O)N(C=CCC[C@@H](C1=O)C)C)C)[H]
Compound: 3,4,7,11-Tetramethyl-6E,10Z-tridecadienal
SMILES: O=CCC(C(C/C=C(/CC/C=C(\CC)/C)\C)C)C
Compound: Benzaldehyde, p-amino-, thiosemicarbazone
SMILES: SC(=NN=CC1=CC=C(N)C=C1)N
Compound: 5,4'-Dihydroxy-3,6,3'-trimethoxy-7-prenyloxyflavone
SMILES: O1C=2C(=C(O)C(OC)=C(OCC=C(C)C)C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3
Compound: Acetylcorynoline
SMILES: O([C@@H]1[C@]2([C@](N(CC3=C2C=CC=4OCOC34)C)(C=5C(C1)=CC=6OCOC6C5)[H])C)C(=O)C
Compound: URB597
SMILES: O(C(=O)NC1CCCCC1)C=2C=C(C3=CC(=CC=C3)C(=O)N)C=CC2
Compound: XYLOCARPUS A
SMILES: O1[C@]23C([C@]4([C@@]1(O)[C@@]([C@H]2OC(=O)C)(C(OC(=O)C)C(C4CC(OC)=O)(C)C)[H])C)CC[C@@]5(C3=CC(O[C@H]5C=6C=COC6)=O)C
Compound: (11Z)-8,18-propano-retinal
SMILES: O=C/C=C(/C=C\C=C(\C1=CC=2C(CCCC2CCCC1)(C)C)/C)\C
Compound: 4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z-octacosaoctaenoic acid
SMILES: OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: F-Amidine
SMILES: FC/C(=N\CCC[C@H](NC(=O)C1=CC=CC=C1)C(=O)N)/N
Compound: 9-hexacosenoic acid
SMILES: OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC
Compound: 3,4-Dihydroxychalcone 4-beta-L-arabinopyranosyl-(1->4)-galactoside
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=C(O)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3)[C@H]4OC[C@H](O)[C@H](O)[C@H]4O
Compound: PS(19:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 24-hydroperoxy-24-vinylcholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(OO)(C(C)C)C=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: PS(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Tirandamycin
SMILES: O1[C@]2([C@@]1(C(=O)[C@@]3(O[C@]2(O[C@@]([C@H]3C)([C@H](C)/C=C(\C)/C=C/C(/O)=C\4/C(=O)CNC4=O)[H])C)[H])[H])C
Compound: 7-Hydroxyrisperidone
SMILES: FC1=CC=2ON=C(C3CCN(CC3)CCC=4C(=O)N5CC(O)CCC5=NC4C)C2C=C1
Compound: 3,7,11,15-Tetramethylhexadeca-1,3Z,6E,10E,14-pentaene
SMILES: C(C\C=C(\CCC=C(C)C)/C)/C(=C/C/C=C(\CC)/C)/C
Compound: rosiglitazone(1-)
SMILES: C1=CC(=CC=C1CC2C([N-]C(S2)=O)=O)OCCN(C)C=3N=CC=CC3
Compound: JWH 369
SMILES: ClC=1C(C=2N(CCCCC)C=C(C2)C(=O)C=3C=4C(C=CC3)=CC=CC4)=CC=CC1
Compound: Pentacosanyl palmitoleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Latanoprost ethyl amide
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(=O)NCC)CC[C@@H](O)CCC2=CC=CC=C2
Compound: 3Z,6Z,9Z-Eicosatriene
SMILES: C(CCCCC)CCCC/C=C\C/C=C\C/C=C\CC
Compound: PI-Cer(t20:0/26:0(2OH))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC)(O)=O
Compound: methyl 9-butylperoxy-10,12-octadecadienoate
SMILES: O(OC(C)(C)C)C(CCCCCCCC(OC)=O)/C=C/C=C/CCCCC
Compound: JWH 398
SMILES: ClC=1C=2C(C(C(=O)C=3C=4C(N(CCCCC)C3)=CC=CC4)=CC1)=CC=CC2
Compound: 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
SMILES: O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4
Compound: CAY10648
SMILES: ClC1=CC=2C3(CCNC3=O)C(=O)N(C2C=C1)CC(OC(C)(C)C)=O
Compound: sodium chlorovulone III
SMILES: [Na+].O[C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@H](O)CCC([O-])=O
Compound: Myricetin 3-(2'',3'',4''-triacetylxyloside)
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1
Compound: Mesuol
SMILES: O1C2=C(C(O)=C(C(O)=C2CC=C(C)C)C(=O)C(C)C)C(C3=CC=CC=C3)=CC1=O
Compound: SERICETIN DIACETATE
SMILES: O1C(C=CC2=C1C(=C3OC(=C(OC(=O)C)C(=O)C3=C2OC(=O)C)C4=CC=CC=C4)CC=C(C)C)(C)C
Compound: PI-Cer(t20:0/26:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC)(O)=O
Compound: Tomentolide A
SMILES: O1[C@H]([C@H](C(=O)C=2C1=C3C(OC(=O)C=C3C4=CC=CC=C4)=C5C2OC(C=C5)(C)C)C)C
Compound: (Z)-1,3-dichloropropene
SMILES: ClC\C=C/Cl
Compound: 14E-tricosenoic acid
SMILES: OC(=O)CCCCCCCCCCCC/C=C/CCCCCCCC
Compound: PE(17:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: Lyso-PAF C-16-d4
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCCC)(O)=O
Compound: PS(15:1(9Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-Oleoyl-2-acetyl-sn-glycerol
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)C)CO
Compound: 8-Hydroxyluteolin 8,4'-diglucuronide
SMILES: O1[C@@H](OC=2C=3OC(C4=CC(O)=C(O[C@@H]5OC([C@@H](O)C(O)C5O)C(O)=O)C=C4)=CC(=O)C3C(O)=CC2O)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: 2,3-dihydro-1,4-benzodioxin-2-ylmethyl dimethylcarbamate
SMILES: O1C(COC=2C1=CC=CC2)COC(=O)N(C)C
Compound: PS(19:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Ganoderic acid Mb
SMILES: O(C1C2(C(C(C1)C(C(OC(=O)C)C/C=C(\C)/C(O)=O)C)(CCC=3C4(C(C(C(OC(=O)C)CC4)(C)C)CC(O)C23)C)C)C)C(=O)C
Compound: MG(22:2(13Z,16Z)/0:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)CO
Compound: 4-Hydroxypheoxyacetate
SMILES: OC(=O)COc1ccc(O)cc1
Compound: 31-hydroxy-32,35-anhydrobacteriohopanetetrol
SMILES: OC(CC(C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)C6OC[C@H](O)[C@@H]6O
Compound: Quercetin 3-glucuronide-7-sulfate
SMILES: S(OC=1C=C2OC(=C(O[C@@H]3O[C@@H]([C@@H](O)C(O)C3O)C(O)=O)C(=O)C2=C(O)C1)C4=CC(O)=C(O)C=C4)(O)(=O)=O
Compound: Biliverdin IX
SMILES: OC(=O)CCC1=C(NC(=C1C)/C=C/2\NC(=O)C(=C2C=C)C)/C=C/3\N/C(/C(=C3CCC(O)=O)C)=C\C4=NC(=O)C(=C4C)C=C
Compound: Luteolin 3'-methyl ether 7-sulfate
SMILES: S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: RETUSOQUINONE
SMILES: O=C1C(=C/C(/C=C1)=C\C(C)=C)C
Compound: 22-Angeloyltheasapogenol A
SMILES: OC1C2(C(C=3C(C4(C(C5(C(CC4)C(C(O)CC5)(CO)C)C)CC3)C)(C1)C)CC(C(O)C2OC(=O)/C(/C)=C\C)(C)C)CO
Compound: Myrtucommulone A
SMILES: OC=1C(C(=O)C(C(=O)C1[C@H](C(C)C)C=2C(O)=C([C@H](C3=C(O)C(C(=O)C(C3=O)(C)C)(C)C)C(C)C)C(O)=C(C2O)C(=O)C(C)C)(C)C)(C)C
Compound: (20S)-24-Hydroxy-19-norgeminivitamin D3
SMILES: O[C@H](CC[C@@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)[H])C)[H])CCCC(O)(C)C)C(O)(C)C
Compound: 2''-O-Galloylisovitexin
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1COC(=O)C2=CC(O)=C(O)C(O)=C2)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O)C=C5)C=C3O)[H]
Compound: Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)
SMILES: S(OC1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O
Compound: Chrysoeriol 7,4'-diglucuronide
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC)C=C(C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C=C2)C(O)=O
Compound: PS(O-18:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (9R,10S)-rel-(-)-9,10-bis(Acetyloxy)-9,10-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
SMILES: O1C([C@H](OC(=O)C)[C@@H](OC(=O)C)C=2C1=CC(OC)=C3C2OC(=CC3=O)C4=CC=CC=C4)(C)C
Compound: PS(22:2(13Z,16Z)/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Luteolin 7-sulfate-3'-glucoside
SMILES: S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: 3-Hydroxyomeprazole
SMILES: S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3
Compound: Licorice glycoside E
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7
Compound: PE-Cer(d15:2(4E,6E)/22:0(2OH))
SMILES: P(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCCC)(OCCN)(O)=O
Compound: 3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside
SMILES: O([C@@H]1OC([C@H](O)[C@H](O)C1O)CO)[C@H]2[C@H](O)C(O)[C@@H](OC2)OC3=C(OC4=C(C3=O)C=CC(OC)=C4)C5=CC(OC)=C(O)C(OC)=C5
Compound: Met-Arg-Phe-Ala acetate salt
SMILES: S(CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(O)=O)C
Compound: Fusaroskyrin
SMILES: O(C1=C(C=2C3=C(C(=O)C=4C(C3=O)=C(O)C(=CC4O)C)C(O)=CC2OC)C5=C(C(=O)C=6C(C5=O)=C(O)C(=CC6O)C)C(O)=C1)C
Compound: 3-Glucosyl-2,3',4,4',6-pentahydroxybenzophenone
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(=C(O)C=C2O)C(=O)C3=CC(O)=C(O)C=C3
Compound: Evasterioside B
SMILES: S(O[C@@H]1C[C@]2([C@@]([C@@]3([C@](O)([C@]4([C@@]([C@](C[C@@H]4O)([C@H](C)/C=C/C(O[C@@H]5OC[C@@H](O)C(O)[C@@H]5O)C(C)C)[H])(CC3)C)[H])C[C@H]2O)[H])(CC1)C)[H])([O-])(=O)=O.[Na+]
Compound: Peonidin 3-(6'-malonylglucoside)-5-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)CC(O)=O
Compound: PI(P-16:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: SM(d16:1/24:1)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC)([O-])=O
Compound: Luteolin 4'-methyl ether 7-sulfate
SMILES: S(OC=1C=C2OC(C3=CC(O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: PC(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: DG(15:1(9Z)/16:1(9Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO
Compound: Castamollissin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(O)C=C(C2)C=O)COC(=O)C3=CC(O)=C(O)C(O)=C3
Compound: IM-54
SMILES: O=C1N(C(=O)C(NCCCCC)=C1C=2C=3C(N(C2)C)=CC=CC3)C
Compound: Phytolaccoside E
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C)C6C(O)C(O)C(OC6)OC7OC(C(O)C(O)C7O)CO
Compound: Peonidin acetyl 3,5-diglucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C
Compound: PI(O-16:0/16:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose
SMILES: O(C1C(O)C(N)C(OC1CO)OCC2OC(O)C(O)C(O)C2O)C3OC(C(O)C(O)C3O)CO
Compound: DG(21:0/22:2(13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO
Compound: Peonidin 3-glucoside-5-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C([O+]=C3C=C(O)C2)C5=CC(OC)=C(O)C=C5)COC(=O)C
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PE(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Malonylmalvin
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)CC(O)=O
Compound: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate
SMILES: Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O
Compound: N-(4-acetamidophenyl)-Indomethacin amide
SMILES: ClC1=CC=C(C(=O)N2C(=C(C3=C2C=CC(OC)=C3)CC(=O)NC4=CC=C(NC(=O)C)C=C4)C)C=C1
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z))
SMILES: P(OC[C@H](O/C=C\CCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PA(20:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: CDP-DG(16:0/18:2(9Z,12Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: chlorimuron-ethyl(1-)
SMILES: C1=C(N=C(N=C1OC)NC([N-]S(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl
Compound: (2R,3R)-nemonapride(1+)
SMILES: C(=O)(C1=C(C=C(C(=C1)Cl)NC)OC)N[C@H]2[C@H]([NH+](CC2)CC3=CC=CC=C3)C
Compound: (S)-carazolol(1+)
SMILES: O(C[C@H](C[NH2+]C(C)C)O)C=1C=2C=3C(NC2C=CC1)=CC=CC3
Compound: phaclofen zwitterion
SMILES: P(O)([O-])(=O)CC(C[NH3+])C1=CC=C(C=C1)Cl
Compound: eticlopride(1+)
SMILES: C1(=C(C(=CC(=C1OC)Cl)CC)O)C(=O)NC[C@H]2[NH+](CCC2)CC
Compound: oteseconazole
SMILES: C([C@@](CN1N=NN=C1)(O)C2=C(C=C(C=C2)F)F)(C3=NC=C(C=C3)C4=CC=C(C=C4)OCC(F)(F)F)(F)F
Compound: tricholignan A
SMILES: COC1=C(C)C(\C=C\C=C\C)=C(O)C(O)=C1
Compound: SQ109(1+)
SMILES: C(C[NH2+]C1C2CC3CC1CC(C2)C3)NC/C=C(/CCC=C(C)C)\C
Compound: indeglitazar(1-)
SMILES: C(CCC1=CN(C2=CC=C(C=C12)OC)S(=O)(=O)C3=CC=C(C=C3)OC)(=O)[O-]
Compound: (S)-timolol(1+)
SMILES: C=1(C(=NSN1)OC[C@H](C[NH2+]C(C)(C)C)O)N2CCOCC2
Compound: huprine W(1+)
SMILES: C(CC1=C[C@@H]2CC3=[NH+]C=4C=C(C=CC4C(=C3[C@@H](C2)C1)N)Cl)O
Compound: 2-methyl-16-heptadecenoic acid
SMILES: OC(=O)C(CCCCCCCCCCCCCC=C)C
Compound: 5,6,7,3',4',5'-Hexamethoxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C3=CC(OC)=C(OC)C(OC)=C3
Compound: Herbacetin 7,4'-dimethyl ether 8-acetate
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=C(OC)C=C3)C(O)=CC(OC)=C2OC(=O)C
Compound: PC(18:2(9Z,12Z)/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: Apigenin 7-glucuronosyl-(1->2)-glucuronide
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O)[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O
Compound: (-)-Tamariscol
SMILES: O[C@]1([C@]2([C@@]([C@H](CC2)C)(CC[C@@H]1C)[H])[H])C=C(C)C
Compound: (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-glucuronide
SMILES: O1[C@@H](OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: Tricin 7-glucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)C(O)=O
Compound: (+)-Totarol
SMILES: OC1=C(C2=C(C3(C(C(CCC3)(C)C)CC2)C)C=C1)C(C)C
Compound: PC(20:0/20:4(8Z,11Z,14Z,17Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: PS(P-20:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3alpha-Hydroxy-5beta-chol-7-en-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: PC(O-18:2(9Z,12Z)/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: 3,13,19-trimethyltricosanoic acid
SMILES: CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O
Compound: cis-and-trans-Inophyllolide
SMILES: O1C(C(C(=O)C2=C1C3=C(OC(C=C3)(C)C)C4=C2OC(=O)C=C4C5=CC=CC=C5)C)C
Compound: PE(19:1(9Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PS(O-20:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,5-Pyridinedicarboxylic acid, 2-(hydroxymethyl)-6-methyl-4-(2-nitrophenyl)-, 5-methyl ester
SMILES: O(C(=O)C=1C(=C(C(=NC1C)CO)C(O)=O)C=2C([N+]([O-])=O)=CC=CC2)C
Compound: 15-tetracosenal
SMILES: O=CCCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one
SMILES: O[C@]12[C@@]3([C@](O)(C[C@@H](O)CC3)C(=O)C=C2[C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC1)C)[H])C
Compound: DG(14:0/15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)CO
Compound: PC(16:1(9Z)/19:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: gamma- 12(13)-EpODE
SMILES: O1C(C1C/C=C\C/C=C\CCCCC(O)=O)CCCCC
Compound: FKGK 11
SMILES: FC(F)(C(=O)CCCCC1=CC=CC=C1)C(F)(F)F
Compound: Capnell-9(12)-ene-8beta,10alpha-diol
SMILES: O[C@@]12[C@@]3([C@](C[C@@]1(C[C@H](O)C2=C)[H])(CCC3(C)C)C)[H]
Compound: PE(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 25-Dehydrovitamin D3
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)=C)C)[H])(CCC2)C)[H])\C(CC1)=C
Compound: Benzyl b-L-arabinopyranoside
SMILES: O1[C@H](OCC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H](O)C1
Compound: bacteriohopane-,32,33,34-triol-35-cyclitolguanine
SMILES: OC(CC[C@@H](C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)C(O)C(O)COC6C(O)(C(O)C(O)C6N=C(N)N)CO
Compound: coumarin-SAHA
SMILES: O1C2=C(C(=CC1=O)C)C=CC(NC(=O)CCCCCCC(=O)NO)=C2
Compound: 6-[5]-ladderane-hexanoic acid
SMILES: OC(=O)CCCCCC1C2C3C(C4C3C5C4CC5)C2C1
Compound: 2-Africananol
SMILES: O[C@@]12[C@@]([C@]3([C@](C3)(CC(C1)(C)C)[H])C)(CC[C@H]2C)[H]
Compound: SM(d18:0/18:2)
SMILES: P(OC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: Presphaerol
SMILES: O[C@@]1(C[C@@]2([C@@]([C@@]3(C(C1)CCC(=C3)C)[H])(CC[C@@H]2C(C)C)[H])C)C
Compound: 17(20)-Dehydrocryptogenin
SMILES: O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC[C@@]2(/C1=C(\C)/C(=O)CC[C@H](CO)C)C)[H])[H])[H]
Compound: 5beta-Cholestane-3alpha,7alpha,25,26-tetrol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(CO)C)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3-heptynoic acid
SMILES: OC(=O)CC#CCCC
Compound: AR-42
SMILES: CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1
Compound: PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: 12-hydroxy-9-octadecynoic acid
SMILES: OC(CCCCCC)CC#CCCCCCCCC(O)=O
Compound: (Z)-2-aminobutenoic acid
SMILES: C\C=C(/N)C(O)=O
Compound: PE(P-19:1(12Z)/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 2E,4Z-Heptadien-1-ol
SMILES: OC/C=C/C=C\CC
Compound: DG(13:0/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 9R,10S-Epoxy-3Z,6Z-eicosadiene
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\CC)CCCCCCCCCC
Compound: Nebrosteroid K
SMILES: O(C(=O)[C@@]12[C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC=C1C[C@@H](O)CC2)[H])[H])C
Compound: 3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid
SMILES: O[C@@H]1[C@]2(C(=C3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])C
Compound: 10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid
SMILES: O1[C@@]([C@H]1CC/C(=C/CC/C(/C)=C/C(O)=O)/C)(CC)C
Compound: 12S-hydroxy-9-octadecynoic acid
SMILES: O[C@@H](CCCCCC)CC#CCCCCCCCC(O)=O
Compound: PS(22:4(7Z,10Z,13Z,16Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: 13,14-dihydroxy-docosanoic acid
SMILES: OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O
Compound: 7E,9Z-dodecadien-1-ol
SMILES: OCCCCCC/C=C/C=C\CC
Compound: DG(18:3(6Z,9Z,12Z)/15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 5beta-Chola-7,9(11)-dien-24-oic Acid
SMILES: OC(=O)CC[C@H]([C@@]1([C@@]2([C@@](CC1)(C=3C([C@@]4([C@](CC3)(CCCC4)[H])C)=CC2)[H])C)[H])C
Compound: 10Z-Pentacosene
SMILES: C(CCCCCC/C=C\CCCCCCCCC)CCCCCCC
Compound: 1-(3-methylpentadecyl)-3-nonylcyclopentane
SMILES: C1(CC(CC1)CCCCCCCCC)CCC(CCCCCCCCCCCC)C
Compound: 3-Acrylamidopropyl trimethylammonium
SMILES: O=C(NCCC[N+](C)(C)C)C=C
Compound: 2,3-dihydroxy stearic acid
SMILES: OC(CCCCCCCCCCCCCCC)C(O)C(O)=O
Compound: 6,7-Dimethyltetrahydropterin
SMILES: O=C1NC(=NC=2NC(C(NC21)C)C)N
Compound: DMXB-A
SMILES: O(C1=C(/C=C/2\CCCN=C2C=3C=CC=NC3)C=CC(OC)=C1)C
Compound: (Z,Z,Z)-geranylgeraniol
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO
Compound: Goniothalesdiol
SMILES: O1[C@H]([C@@H](O)[C@H](O)[C@H]1C2=CC=CC=C2)CCC(OC)=O
Compound: 2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE
SMILES: O1C(=O)C(CC=C(C)C)=C(O)C=C1C
Compound: 3alpha-Hydroxychol-4-en-24-oic Acid
SMILES: O[C@@H]1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: 10-[5]-ladderane-decanoic acid
SMILES: OC(=O)CCCCCCCCCC1C2C3C(C4C3C5C4CC5)C2C1
Compound: 4-Butyl-5-ethylthiazole
SMILES: S1C(=C(N=C1)CCCC)CC
Compound: 14S-Methyl-1-octadecene
SMILES: [C@@H](CCCCCCCCCCCC=C)(CCCC)C
Compound: Cer(d18:0/17:0)
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCCCCCC)CO
Compound: N-Cyclohexanecarbonylpentadecylamine
SMILES: O=C(C1CCCCC1)CCCCCCCCCCCCCCCN
Compound: 8-Hydroxytricetin 7-glucuronide
SMILES: O1[C@@H](OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C(O)=C4)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide
SMILES: S(=O)(=O)(NC(=O)NN1CC2C(CCC2)C1)C3=CC=C(C=C3)CO
Compound: Cer(d16:2(4E,6E)/24:0(2OH))
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCC)C(=O)N[C@H]([C@H](O)/C=C/C=C/CCCCCCCCC)CO
Compound: 11Z-heptadecen-1-ol
SMILES: OCCCCCCCCCC/C=C\CCCCC
Compound: 2-(1,3-Benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C(OC)=C1C3=CC=4OCOC4C=C3
Compound: PI(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: Phenylephrine 3-O-sulfate
SMILES: S(OC=1C=C([C@@H](O)CNC)C=CC1)(O)(=O)=O
Compound: 11Z,19-Eicosadienyl acetate
SMILES: O(CCCCCCCCCC/C=C\CCCCCCC=C)C(=O)C
Compound: Cer(d18:0/h24:0)
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO)CO
Compound: trans-1,2-dimethylcyclohexane
SMILES: [C@@H]1([C@@H](CCCC1)C)C
Compound: 5beta-Chola-8(14),11-dien-24-oic Acid
SMILES: OC(=O)CC[C@H]([C@@]1([C@@]2(C(=C3[C@@]([C@@]4([C@](CC3)(CCCC4)[H])C)(C=C2)[H])CC1)C)[H])C
Compound: N-pentadecanoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCCCCCCCCC)C1=O
Compound: CAY10435
SMILES: O1C(=NC=2N=CC=CC12)C(=O)CCCCCCCCCCC
Compound: 2-methyl-32,35-anhydrobacteriohopanetetrol
SMILES: O1C(CCC(C2C3[C@@](C4[C@]([C@]5(C([C@@]6(C(CC5)C(C[C@@H](C6)C)(C)C)C)CC4)C)(CC3)C)(CC2)C)C)[C@@H](O)[C@@H](O)C1
Compound: 9S,10R-epoxy-3Z,6Z-heptadecadiene
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\CC)CCCCCCC
Compound: dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose
SMILES: P(OC[C@H]1O[C@@H](N2C=C(C(=O)NC2=O)C)C[C@@H]1O)(OP(OC3O[C@H](C(=O)[C@](O)(C3)C)C)(O)=O)(O)=O
Compound: Peroxysimulenoline
SMILES: O1C(C/C=C/C(OO)(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C
Compound: 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone
SMILES: O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(C=4C=C(OC)C(OC)=C(O)C4)=C1
Compound: 6,8-Di-C-arabionopyranosylluteolin
SMILES: O1[C@](C(O)[C@@H](O)[C@@H](O)C1)(C=2C(O)=C([C@@]3(OC[C@H](O)[C@H](O)C3O)[H])C(O)=C4C2OC(=CC4=O)C5=CC(O)=C(O)C=C5)[H]
Compound: 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside
SMILES: O(C1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)CO)C1)C)C(=O)C
Compound: Desethylenenorfloxacin
SMILES: FC1=C(N2CCNCC2)C=C3NC=C(C(=O)C3=C1)C(O)=O
Compound: 3E,6Z-Heneicosadien-11-one
SMILES: O=C(CCCCCCCCCC)CCC/C=C\C/C=C/CC
Compound: 17:1(4)(16Me)
SMILES: OC(=O)CC/C=C\CCCCCCCCCCC(C)C
Compound: 7-Ethyltridecan-6-one
SMILES: O=C(C(CCCCCC)CC)CCCCC
Compound: PHOME
SMILES: O1C(C1C2=CC=CC=C2)CC(OC(C3=CC4=C(C=C3)C=C(OC)C=C4)C#N)=O
Compound: (10Z)-tricosene
SMILES: CCCCCCCCCCCC\C=C/CCCCCCCCC
Compound: Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside
SMILES: O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C
Compound: Omeprazole sulfide
SMILES: S(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3
Compound: Quercetin 4'-galactoside
SMILES: O1[C@@H](OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)C(O)C(O)[C@@H](O)[C@H]1O
Compound: SLBPA(42:0)
SMILES: P(OC[C@@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@@H](O)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: Torvoside D
SMILES: O1C2C(C3(C(C4C(C5(C(C(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C)C4)CC(O)CC5)C)CC3)C2)C)C(C18OCC(CC8O)C)C
Compound: Vinaginsenoside R14
SMILES: O(C1C2C(C3C(C4(C(C(CC4)C5(OC(CC5)C(O)(CO)C)C)C(O)C3)C)(C1)C)(CCC(O)C2(C)C)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)CO
Compound: N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
SMILES: OC[C@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCCCC)(C)C)C
Compound: 1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: O(CCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)[C@H](COCCCCCCCCCC(CCCCCC)C)CO
Compound: 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO
Compound: PS(18:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-((5-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl)carbamoyl)-4-methylbenzenesulfonamide
SMILES: S(=O)(=O)(NC(=O)NN1CC2C(CC(O)C2)C1)C3=CC=C(C=C3)C
Compound: (20R)-24-Hydroxygeminivitamin D3
SMILES: O[C@H](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])CCCC(O)(C)C)C(O)(C)C
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: Irilone 4'-O-glucoside
SMILES: O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO
Compound: Diethylstilbestrol monosulfate
SMILES: S(O)(O)(=O)=O.OC1=CC=C(\C(=C(/CC)\C2=CC=C(O)C=C2)\CC)C=C1
Compound: Quinol glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(O)C=C2)C(O)=O
Compound: PA(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)(O)=O
Compound: 7-Carboxynalidixic acid
SMILES: O=C1C2=C(N(CC)C=C1C(O)=O)N=C(C=C2)C(O)=O
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PS(12:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
SMILES: O1C23C4(C(C56OC(=O)CC(OC(C5CC4OC(=O)C)(C)C)C6)CCC2(C(OC(=O)C13)C=7C=COC7)C)C
Compound: 3beta,23S,25-dihydroxyvitamin D3
SMILES: O[C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@H](O)CCC3=C)[H])C)[H])C)CC(O)(C)C
Compound: Prostaglandin E2 p-benzamidophenyl ester
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(OC2=CC=C(NC(=O)C3=CC=CC=C3)C=C2)=O)/C=C/[C@@H](O)CCCCC
Compound: Norquetiapine
SMILES: S1C=2C(C(N3CCNCC3)=NC=4C1=CC=CC4)=CC=CC2
Compound: HEUDELOTTIN C
SMILES: O1[C@@]23[C@]4([C@]([C@@H](O)[C@H](OC(=O)C(OC(=O)C)C(CC)C)[C@]2([C@@H](C[C@@]13[H])C=5C=COC5)C)([C@@]6([C@@](C[C@H]4OC(=O)C(O)C(C)C)(C(C(=O)C=C6)(C)C)[H])C)[H])C
Compound: E-64c
SMILES: O1[C@@H]([C@H]1C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
Compound: (20S)-24-Hydroxygeminivitamin D3
SMILES: O[C@H](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])CCCC(O)(C)C)C(O)(C)C
Compound: 22-keto-26-Hexacosanolide
SMILES: O1CCCCC(=O)CCCCCCCCCCCCCCCCCCCCC1=O
Compound: 2-Thiopheneacrylic acid
SMILES: S1C(=CC=C1)/C=C/C(O)=O
Compound: Isoferuloyl C1-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(OC)C=C2)C(O)=O
Compound: Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside)
SMILES: O1C([C@H](OC(=O)C)[C@H](OC(=O)C)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC(O)=C(O)C=C5)C
Compound: 15-HETE-DA
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(O)=C(O)C=C1
Compound: DG(14:0/17:2(9Z,12Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO
Compound: PS(22:4(7Z,10Z,13Z,16Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Termitomycesphin A
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)/C=C/CCC(O)C(CCCCCCCCC)=C)CO
Compound: Zidovudine glucuronide
SMILES: O1[C@@H]([C@@H](N=[N+]=[N-])C[C@@H]1N2C=C(C(=O)NC2=O)C)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O
Compound: 4'-Desmethylpapaverine
SMILES: O(C=1C=C2C(=NC=CC2=CC1OC)CC3=CC(OC)=C(O)C=C3)C
Compound: Apionic acid
SMILES: OC([C@@H](O)C(O)=O)(CO)CO
Compound: Methylsyringin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2OC)/C=C\COC)CO
Compound: Myricetin 3,7-diglucuronide
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)[C@H](O)C1C(O)=O
Compound: JWH 073 N-butanoic acid metabolite
SMILES: O=C(C=1C=2C(N(CCCC(O)=O)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: Propanoic acid, 2-hydroxy-3-[2-(2-propenyloxy)phenoxy]-
SMILES: O(CC(O)C(O)=O)C=1C(OCC=C)=CC=CC1
Compound: N1,N10-Diferuloylspermidine
SMILES: O=C(NCCCCNCCCNC(=O)/C=C\C1=CC(OC)=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2
Compound: Epimedin C
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: N-Desmethyldiphenhydramine
SMILES: O(C(C1=CC=CC=C1)C2=CC=CC=C2)CCNC
Compound: 4-hydroxystyrene
SMILES: Oc1ccc(C=C)cc1
Compound: CAY10625
SMILES: O=C1N(C(=O)N=C2N(CCCCCCCC)C3=C(C=C21)C=C([N+]([O-])=O)C=C3)C4=CC=CC=C4
Compound: Physalolactone B 3-glucoside
SMILES: OC(C1C2(C(C3C(C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4OC(=O)C)C)CC2)CC1)C)(C6OC(=O)C(=C(C6)C)C)C
Compound: Cer(d18:2/18:1)
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)CO)\C=C\CCCCCCCC/C=C\CCC
Compound: alpha,alpha'-Trehalose 4,6-dioleate
SMILES: O1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)C(O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C1COC(=O)CCCCCCCCCCCCCCCCC
Compound: Deacetyl-N-monodemethyldiltiazem
SMILES: Cl.S1C(C(O)C(=O)N(C=2C1=CC=CC2)CCNC)C3=CC=C(OC)C=C3
Compound: 9Z,11Z-octadecadienoic acid
SMILES: OC(=O)CCCCCCC\C=C/C=C\CCCCCC
Compound: PA(17:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
Compound: DG(15:0/16:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)CO
Compound: Quercetin 3-glucuronide-3'-sulfate
SMILES: S(OC=1C=C(C=2OC=3C(C(=O)C2O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O
Compound: Cymorcin diglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(OC3OC(C(O)C(O)C3O)CO)=CC(=C2)C(C)C)C)CO
Compound: PI(12:0/17:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: PG(19:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: OH-Chlorobactene glucoside ester
SMILES: O1[C@@H](OC(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=2C(=C(C=CC2C)C)C)\C)\C)(C)C)C(O)C(O)[C@H](O)[C@H]1CO.C
Compound: 7E-dodecen-1-ol
SMILES: OCCCCCC/C=C/CCCC
Compound: Cyanidin 3-(6''-malonylsambubioside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Compound: Mirin
SMILES: S1/C(=C\C2=CC=C(O)C=C2)/C(=O)NC1=N
Compound: Rhizonin A
SMILES: O=C1NC(C(C)C)C(=O)NC(C(C)C)C(=O)N(C(C(=O)NC(CC(C)C)C(=O)N(C(C(=O)N(C(C(=O)NC1C(CC)C)CC=2C=COC2)C)C)C)CC=3C=COC3)C
Compound: Archaetidylglycerol-(glycosyl)-myo-inositol
SMILES: P(O[C@@H]1C(O[C@@H]2O[C@@H]([C@@H](O)C(O)C2O)CO)[C@H](O)C(O)C(O)C1O)(OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(O)=O
Compound: p-Menth-3-ene-3-thiol
SMILES: S=C1C(CCC(C1)C)C(C)C
Compound: (a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine
SMILES: O([C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@H]([C@@H]1O)CO)[C@H]3O[C@H]([C@H](O)[C@@H](O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)CO)[C@H]3O)CO
Compound: PE(12:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: DG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
SMILES: O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)C=C6
Compound: PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PC(14:0/O-1:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: Chlorogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: ammonium isovalerate
SMILES: [NH4+].CC(C)CC([O-])=O
Compound: PI(O-20:0/20:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: Secaloside A
SMILES: O1[C@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@]3(OC(=O)C4C(C(C=5C4=CC(O)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)CC7C=8C(NC7=O)=CC=CC8)C5)C9=CC(OC)=C(O)C=C9)C(OC[C@]1([C@@H]3O)[H])=O)[H])CO
Compound: Cyanidin-3-(2'-acetylrutinoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5OC(=O)C)C
Compound: PA(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: Pongamoside C
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3OC=CC3=C4OC(=C(OC)C(=O)C4=C2)C5=CC=CC=C5)CO
Compound: Siphonaxanthin ester/ Siphonaxanthin dodecenoate/ (Siphonein)
SMILES: O[C@@H]1CC([C@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C(=O)CC=2C(C[C@H](O)CC2C)(C)C)/COC(=O)/C=C/CCCCCCCCC)/C)(C)C
Compound: PA(O-16:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C=O)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)C)C6OC8OC(C(O)C(O)C8O)CO)C(O)=O
Compound: Hongguanggenin
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@@H](O)C3)(C[C@@H](O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]5(OC[C@@H](CC5O)C)C
Compound: xi-3-(4-Isopropylphenyl)-2-methylpropanal
SMILES: O=CC(CC1=CC=C(C(C)C)C=C1)C
Compound: PC(P-20:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Ovalitenin B
SMILES: O(C(CC(=O)C1=C(OC)C2=C(OC=C2)C=C1)C3=CC=CC=C3)C
Compound: PE-NMe(O-16:0/O-16:0)
SMILES: P(OC[C@H](OCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OCCNC)(O)=O
Compound: C24 Sulfatide
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: Kaempferide 3-rhamnoside-7-(6''-succinylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(OC)C=C5)COC(=O)CCC(O)=O
Compound: Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside
SMILES: O1[C@H](C(O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)=CC4O)CO
Compound: 14-O-(alpha-D-glucopyranosyl)-7S,14S-dihydroxy-7,9,13,17-tetramethyl-2E,4E,8E,10E,12E,16E-octadecahexaenoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O[C@@H](CC=C(C)C)/C(/C)=C/C=C/C(=C/[C@@](O)(C/C=C/C=C/C(O)=O)C)/C)CO
Compound: Lyciumoside VII
SMILES: O(C1C(O)C(O)C(OC1OC/C(=C/CC/C(=C\CC\C(=C\CCC(OC2OC(C(O)C(O)C2O)CO)(C)C=C)\C)/C)/C)COC3OC(C(O)C(O)C3O)C)C4OC(C(O)C(O)C4O)CO
Compound: CAY10638
SMILES: S1C(CCOC2=CC=C(C=C2)/C=C/3\SC(=O)NC3=O)=CC=C1
Compound: pentyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCCCCC
Compound: N-methylthiourea
SMILES: CNC(N)=S
Compound: 7-methyloctan-1-ol
SMILES: CC(C)CCCCCCO
Compound: N-ethylthiourea
SMILES: CCNC(N)=S
Compound: N-acetylthiourea
SMILES: CC(=O)NC(N)=S
Compound: octane-1-thiol
SMILES: CCCCCCCCS
Compound: indole-3-acetyl-AMP(1-)
SMILES: C1=CC=CC=2NC=C(C12)CC(OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])=O
Compound: phenylacetyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(=O)CC=4C=CC=CC4)[O-])[C@@H](O)[C@H]3O
Compound: 3-phenylsuccinyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(=O)[O-])C=4C=CC=CC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: phenylsuccinate(2-)
SMILES: [O-]C(=O)CC(C(=O)[O-])C=1C=CC=CC1
Compound: 2-phenylsuccinyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CC(=O)[O-])C=4C=CC=CC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (S)-2-benzylsuccinate
SMILES: [O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O
Compound: (S)-2-benzylsuccinyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CC(=O)[O-])CC4=CC=CC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: benzylmalonyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C([O-])=O)CC4=CC=CC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: linalyl ethyl ether
SMILES: O(C(CCC=C(C)C)(C)C=C)CC
Compound: neryl ethyl ether
SMILES: O(C/C=C(\CCC=C(C)C)/C)CC
Compound: geranyl ethyl ether
SMILES: O(C\C=C(\CCC=C(C)C)/C)CC
Compound: 3,7-Dimethyl-1,5(E),7-octatrien-3-ol
SMILES: O[C@@](C/C=C/C(C)=C)(C)C=C
Compound: cyclohexanone, 4-(1,1-dimethylethyl)-
SMILES: O=C1CCC(C(C)(C)C)CC1
Compound: vitispirane
SMILES: O1C2(C(CC=CC2=C)(C)C)CCC1C
Compound: 4-hepten-1-ol
SMILES: OCCC/C=C/CC
Compound: 1-octen-3-ol acetate
SMILES: OC(CCCCC)C=C.OC(=O)C
Compound: 2H-pyran-2,6(3H)-dione
SMILES: O1C(=O)CC=CC1=O
Compound: triethylsilane
SMILES: [Si](CC)(CC)(CC)[H]
Compound: 3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C3=C(O)C(O)=C(O)C=C3O)C=C2)C(O)=O
Compound: 3,4,5-trihydroxy-6-{[3-(3-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC2=CC(O)=CC=C2)C(O)=O
Compound: 3,4,5-trihydroxy-6-{[4-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylidenebutan-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC=2C=3OC(=O)C=CC3C=CC2OC)C(CO)=C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-hydroxy-7-methyl-Octanedioic acid
SMILES: OC(CCCCC(C)C(O)=O)C(O)=O
Compound: 3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(CC(O)CC3=C(O)C=C(O)C=C3O)C=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: PHOOA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)([O-])=O