MonarchInit/C3PO huggingface dataset:
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PS(21:0/22:6(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)CCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2',4'-dihydroxyacetophenone
SMILES: CC(=O)c1ccc(O)cc1O
Compound: PC(20:1(11Z)/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)CCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PS(22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: P(OC[C@H](O)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: Isokanugin
SMILES: O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4OC
Compound: 10E,16-heptadecadien-8-ynoic acid
SMILES: OC(=O)CCCCCCC#C\C=C\CCCCC=C
Compound: PE(14:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 9(11)-dehydroxyhecogenin
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3(C([C@@]4([C@@](CC3)(C[C@@H](O)CC4)[H])C)=CC2=O)[H])(C1)[H])C)CC)[C@@]5(OC[C@@H](CC5)C)C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2,4-diphenylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(CCC1=CC=CC=C1)(C2=CC=CC=C2)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: PE(18:3(9Z,12Z,15Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PE(20:0/22:6(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)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PS(18:3(9Z,12Z,15Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-formimidoylglycine
SMILES: OC(=O)CNC=N
Compound: {[3-(2-hydroxyphenyl)oxiran-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC1C=2C(O)=CC=CC2)(O)(=O)=O
Compound: (R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C1)C)C)(C(=O)C[C@@]4([C@@]2(CC[C@H](O)C4(C)C)C)[H])[H])[H]
Compound: 6-Hydroxyfluvastatin
SMILES: FC1=CC=C(C2=C(N(C(C)C)C3=C2C=CC(O)=C3)/C=C/[C@H](O)C[C@H](O)CC(O)=O)C=C1
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: (ent-15beta)-15,19-Dihydroxy-7-trachylobanone
SMILES: OC1C2(C3C2CC4C1(C3)C(=O)CC5C4(CCCC5(CO)C)C)C
Compound: PC(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: 15-oxo-hexadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCC(O)=O)C
Compound: PS(20:3(8Z,11Z,14Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-O-(2R-hydroxy-heneicosanyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: N-[(R)-pantothenoyl]-L-cysteine
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:0)
SMILES: P(OCC[N+](C)(C)C)(OCC(O/C=C\CCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)C(O)C(O)C(O)C1C(O)=O
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: C17 Sphingosine-1-phosphate
SMILES: P(OC[C@H](N)[C@H](O)\C=C\CCCCCCCCCCCC)(O)(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC(O)=C(C(O)=C1)/C=C/C(C)C)C2=CC=C(O)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: PS(22:2(13Z,16Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Pyranocyanin A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)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: 3-Methyl-3-butenyl hexadecanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCC)CCC(C)=C
Compound: 5-Hydroxyfluvastatin
SMILES: FC1=CC=C(C2=C(N(C(C)C)C3=C2C=C(O)C=C3)/C=C/[C@H](O)C[C@H](O)CC(O)=O)C=C1
Compound: (RS)-coclaurine
SMILES: COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O
Compound: enantio-PAF C-16
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: 3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=CC=C2)C(O)=O
Compound: 5Z,8Z,14Z-Eicosatrien-11-ynoic acid
SMILES: OC(=O)CCC/C=C\C/C=C\CC#CC/C=C\CCCCC
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OCC(O/C=C\CCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
SMILES: O1C(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)(C1)CO
Compound: 1a,1b-dihomo-PGE1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCCCC(O)=O)C(=O)C1)/C=C/[C@@H](O)CCCCC
Compound: 2-propyl-9Z-octadecenoic Acid
SMILES: OC(=O)C(CCCCCC/C=C\CCCCCCCC)CCC
Compound: alpha-Micropteroxanthin B
SMILES: OC1CC(C(C(=C1)C)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/CCCO)\C)/C)(C)C
Compound: Kaempferide 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)C
Compound: PC(20:3(8Z,11Z,14Z)/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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: (RS)-norcoclaurine
SMILES: Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1
Compound: Pelargonidin 3,5-di-(6-acetylglucoside)
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)COC(=O)C)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)COC(=O)C
Compound: Foetidin
SMILES: O[C@H]1C(C2[C@]([C@@H](C(CC2)=C)COC=3C=4C(OC(=O)C3)=CC=CC4)(CC1)C)(C)C
Compound: 5(1->10)-Abeo-1,12-patchoulanediol
SMILES: OC12[C@@]3([C@@](C[C@](C1(C)C)(CC3)[H])([C@H](CC2)CO)[H])C
Compound: Butyl 4'-O-butanoyl-6-O-hexadecanoyl-neohesperidoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OCCCC)COC(=O)CCCCCCCCCCCCCCC)[C@@H]2OC([C@H](OC(=O)CCC)[C@H](O)C2O)C
Compound: {[3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenyl)oxan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC(C(O)C(O)C1O)C2=C(O)C=C(O)C=C2O)(O)(=O)=O
Compound: 6-Hydroxyluteolin 6,7-dimethyl ether 4'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CC
Compound: (17E)-1alpha,25-dihydroxy-17,20-didehydro-21-norvitamin D3 / (17E)-1alpha,25-dihydroxy-17,20-didehydro-21-norcholecalciferol
SMILES: OC(CCC\C=C/1\[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)(C)C
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: 3,4,5-trihydroxy-6-[(4-oxo-2-phenyl-4H-chromen-3-yl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC=3C(C2=O)=CC=CC3)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O
Compound: SM(d17:1/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCC)([O-])=O
Compound: lactaldehyde
SMILES: [H]C(=O)C(C)O
Compound: OHOHA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
SMILES: OC1C2C(C3C(C(CC3)C(C(O)C/C(/C)=C(/C)\C(OC4OC(C(O)C(O)C4O)CO)=O)C)(C1)C)CC=C5C2(C(O)CC(O)C5)C
Compound: [(5-hydroxy-2-methyl-2H-chromen-2-yl)methoxy]sulfonic acid
SMILES: S(OCC1(OC=2C(C=C1)=C(O)C=CC2)C)(O)(=O)=O
Compound: PI(22:1(11Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)=O
Compound: [3-(7-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1)(O)(=O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C1=C(O)C=C(OC)C=C1)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
SMILES: O[C@@]1([C@]2(C(C(CC=C2)(C)C)=C[C@H]1O)C)C
Compound: 5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID
SMILES: OC(=O)C1=C(NCC(C2=CC=CC=C2)C)C=CC([N+]([O-])=O)=C1
Compound: 4,8-Dimethyl-4E,8E-decadien-10-olide
SMILES: O1CC=C(CCC=C(CCC1=O)C)C
Compound: 7-oxo-11Z-Tetradecenoic acid
SMILES: O=C(CCCCCC(O)=O)CCC/C=C\CC
Compound: dolichyl-4-D-xylosyl phosphate
SMILES: P(O[C@@H]1OC[C@@H](O)[C@H](O)C1O)(OCCC(CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)(O)=O
Compound: 1-(2-methoxy-6Z-heptadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: 6-heptynoic acid
SMILES: OC(=O)CCCCC#C
Compound: (6E,8E)-4,6,8-Megastigmatriene
SMILES: C/1(CCC=C(\C1=C/C=C/C)C)(C)C
Compound: 2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid
SMILES: OC(CC1=CC(CC=C(C)C)=C(O)C=C1)C(O)=O
Compound: 4-hydroxy-1-(4-methoxyphenyl)pentan-3-one
SMILES: OC(C(=O)CCC1=CC=C(OC)C=C1)C
Compound: 6alpha,7alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@H]1O)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: PE-Cer(d15:1(4E)/22:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCC)(OCCN)(O)=O
Compound: Avenestergenin A1
SMILES: OC1C2(C(C3C(C4(C(C5(C(CC4)C(C(O)CC5)(CO)C)C)CC3=O)C)(C1)C)CC(C(OC(=O)C=6C(NC)=CC=CC6)C2)(C)C=O)C
Compound: PG(14:1(9Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: PS(20:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6-Methoxyluteolin 7-glucuronide
SMILES: O1[C@@H](OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: 5-hydroxy-8-(2-hydroxypropan-2-yl)-4-(prop-2-en-1-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one
SMILES: O1C(C(O)(C)C)CC2=C1C=C(O)C3=C2OC(=O)C=C3CC=C
Compound: (3-phenylpropoxy)sulfonic acid
SMILES: S(OCCCC1=CC=CC=C1)(O)(=O)=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: {3-[(1E)-3-(4-hydroxy-2-methoxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(\C=C\CC2=C(OC)C=C(O)C=C2)C=CC1)(O)(=O)=O
Compound: PC(O-16:0/6:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(19:3(10Z,13Z,16Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 2,2-dimethyl-2H-chromen-5-ol
SMILES: O1C(C=CC=2C1=CC=CC2O)(C)C
Compound: PI(22:1(11Z)/18:2(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\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)=O
Compound: 1-chloro-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
SMILES: ClCC(O)C(=C(C1=CC=C(OCCN(C)C)C=C1)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-(dimethylamino)-3-hydroxy-3-methyl-1,2-diphenylbutan-2-yl propanoate
SMILES: O(C(C(O)(CN(C)C)C)(CC1=CC=CC=C1)C2=CC=CC=C2)C(=O)CC
Compound: 4'-Hydroxy-5,7-dimethoxy-4-phenylcoumarin
SMILES: O1C2=C(C(C3=CC=C(O)C=C3)=CC1=O)C(OC)=CC(OC)=C2
Compound: PS(P-18:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2-tridecenal
SMILES: O=C\C=C\CCCCCCCCCC
Compound: (25S)-5alpha-cholestan-3beta,4beta,6alpha,8beta,15alpha,16beta,26-heptol
SMILES: O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)C2)([C@@H](O)[C@@H](O)CC4)[H])C)[H])C)[H]
Compound: Erinapyrone A
SMILES: O1[C@H](CC(=O)C=C1CO)C
Compound: 3',4'-Methylenedioxyfurano[2'',3'':6,7]aurone
SMILES: O1C2=C(C(=O)C1=CC3=CC=4OCOC4C=C3)C=CC=5OC=CC25
Compound: NeuAcalpha2-3Galbeta-Cer(d18:1/20:0)
SMILES: O1C([C@H](NC(=O)C)C(O)C[C@]1(O[C@H]2[C@@H](O)C(O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C2O)CO)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Ceriporic acid C
SMILES: OC(=O)C(CCCCCC/C=C\CCCCCCCC)C(C(O)=O)=C
Compound: PS(O-20:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-Lyso-2-arachidonoyl-phosphatidate
SMILES: P(OCC(OC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CO)(O)(O)=O
Compound: PG(i-12:0/a-17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC(C)C)(OC[C@@H](O)CO)(O)=O
Compound: PS(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)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,4-Dimethyl-5-pentyl-2-furanpentanoic acid
SMILES: O1C(CCCCC)=C(C(=C1CCCCC(O)=O)C)C
Compound: PS(20:0/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (9S,13S)-1a,1b-dihomo-jasmonic acid
SMILES: O=C1[C@H]([C@H](CC1)CCCC(O)=O)C/C=C\CC
Compound: Edulan I
SMILES: O1C2(C(C(CC=C2)(C)C)=CCC1C)C
Compound: 6-O-Methylarmillaridin
SMILES: ClC=1C(=C(C(OC2C3(OC)C(C4C(CC(C4)(C)C)C=C3C=O)(C2)C)=O)C(O)=CC1OC)C
Compound: L-Glutamic acid n-butyl ester
SMILES: O(CCCC)C(=O)[C@@H](N)CCC(O)=O
Compound: PS(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)(OC[C@H](N)C(O)=O)(O)=O
Compound: PC(O-17:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 6-[1]-ladderane hexanol
SMILES: OCCCCCCC1CC2C(C3C2C=CCC3)C=C1
Compound: ent-9-L1-PhytoP
SMILES: O[C@H](CCCCCCCC(O)=O)/C=C/C=1CCC(=O)C1CC
Compound: Citrusinine I
SMILES: O(C=1C=2N(C3=C(C(=O)C2C(O)=CC1OC)C=CC=C3O)C)C
Compound: 1-(2-methoxy-tetracosanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Acutifolane A
SMILES: O(C(=O)C12[C@@](CC[C@H]1C)([C@@H](C(=CC2=O)C=C)C)C)C
Compound: PE(20:3(8Z,11Z,14Z)/P-16:0)
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(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)(OCCN)(O)=O
Compound: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate
SMILES: C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O
Compound: PC(P-14:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)CO/C=C\CCCCCCCCCCCC)([O-])=O
Compound: PE(18:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: Thalictroidine
SMILES: O=C(CC1N(CCCC1)C)C2=CC=C(O)C=C2
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Bavachinin
SMILES: O1[C@@H](CC(=O)C2=C1C=C(OC)C(=C2)CC=C(C)C)C3=CC=C(O)C=C3
Compound: PGF3alpha-1,15-lactone
SMILES: O[C@@H]1[C@]2([C@]([C@H](O)C1)(C=C[C@@H](OC(=O)CCCC=CC2)C/C=C\CC)[H])[H]
Compound: PI(12:0/12:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: PS(18:4(6Z,9Z,12Z,15Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6-Hydroxy-1H-indole-3-acetamide
SMILES: OC1=CC=2NC=C(C2C=C1)CC(=O)N
Compound: 1D-myo-inositol 1,2-cyclic phosphate
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O
Compound: 11-deoxy-11-methylene-PGD2
SMILES: O[C@@H]1[C@@H]([C@H](C(C1)=C)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(O)=O
Compound: 3beta,7alpha,12alpha-Trihydroxychol-5-en-24-oic Acid
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)=O)C)[H])[H])C
Compound: 1-O-(2R-methoxy-4Z-heptadecenyl)-sn-glycerol
SMILES: O([C@H](C/C=C\CCCCCCCCCCCC)COC[C@@H](O)CO)C
Compound: PE(P-20:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-methyl-3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C)C=O)C1=CC=CC=C1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: OHOHA-PS
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: D-erythro-Sphingosine C-15
SMILES: OC([C@@H](N)CO)\C=C\CCCCCCCCCC
Compound: 7Z,9E-dodecadienoic acid
SMILES: OC(=O)CCCCC/C=C\C=C\CC
Compound: 5-Oxo-ETE-d7
SMILES: O=C(CCCC(O)=O)/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]
Compound: Eranthic acid
SMILES: OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\CCCCC
Compound: 1D-1-O-methyl-myo-inositol
SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Mangiferin 6'-gallate
SMILES: O1C(C(O)C(O)C(O)C1COC(=O)C2=CC(O)=C(O)C(O)=C2)C3=C(O)C4=C(OC=5C(C4=O)=CC(O)=C(O)C5)C=C3O
Compound: PS(P-18:0/0:0)
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,4,5-trihydroxy-6-[4-hydroxy-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=CC=C3)C=C(O)C=C2)C(O)=O
Compound: PC(22:1(11Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)([O-])=O
Compound: (-)-Neolinderatin
SMILES: OC1=C([C@]2([C@@H](CCC(=C2)C)C(C)C)[H])C(O)=C(C(O)=C1[C@]3([C@@H](CCC(=C3)C)C(C)C)[H])C(=O)CCC4=CC=CC=C4
Compound: L-Allysine Ethylene Acetal
SMILES: O1C(OCC1)CCC[C@H](N)C(O)=O
Compound: PE(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PS(20:1(11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: LysoPE(20:3(5Z,8Z,11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: sinapoyl D-glucoside
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3,4-Dihydro-5-propanoyl-2H-pyrrole
SMILES: O=C(C1=NCCC1)CC
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 1,4-Benzothiazine-O-quinonimine
SMILES: S1C=2C(=N[C@H](C1)C(O)=O)C(=O)C=C(C[C@@H](N)C(O)=O)C2
Compound: 13-amino-tridecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCN
Compound: PKOHA-PG
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: S-(2-carboxypropyl)-Cysteamine
SMILES: S(CC(C)C(O)=O)CCN
Compound: 5-hydroxyoct-7-enoylglycine
SMILES: OC(CCCC(=O)NCC(O)=O)CC=C
Compound: 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C[C@H]1O)[H])[H])([C@H](O)C[C@H](O)C2)C
Compound: 6,8a-dihydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
SMILES: OC12C(C(C(O)(CC1)C)COC3=CC=4OC(=O)C=CC4C=C3)(CCC(OC(=O)C)C2(C)C)C
Compound: 1-Hexacosene
SMILES: C(CCCCCCCCCCCC)CCCCCCCCCCCC=C
Compound: dehydrovomifoliol
SMILES: CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
Compound: Xanthorrhizol
SMILES: OC=1C=C([C@@H](CCC=C(C)C)C)C=CC1C
Compound: LysoPA(20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: P(OCC(O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: PC(18:3(6Z,9Z,12Z)/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)CCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PG(a-13:0/i-14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)CO)(O)=O
Compound: 6-{[3-(2,4-dihydroxyphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC2=C(O)C=C(O)C=C2)C(O)=O
Compound: N-palmitoleyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\CCCCCC
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: 8beta-Hydroxy-3-longipinen-5-one
SMILES: O[C@@H]1[C@@]2(C3C(C2C(=O)C=C3C)C(CC1)(C)C)C
Compound: N-acetyl-D-galactosamino-1,5-lactone
SMILES: C1(=O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H](O1)CO
Compound: 3-hydroxy-16-methoxy-2,3-dihydrotabersonine
SMILES: [H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]
Compound: 4-cyanobenzoyl chloride
SMILES: ClC(=O)C1=CC=C(C=C1)C#N
Compound: di-tert-butyl nitroxide
SMILES: CC(C)(C)N([O])C(C)(C)C
Compound: 4,4-dimethyloxazolidine-N-oxyl
SMILES: CC1(C)COCN1[O]
Compound: 16-DOXYL-stearic acid
SMILES: N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC
Compound: 16-DOXYL-stearic acid methyl ester
SMILES: N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC
Compound: 5-DOXYL-stearic acid
SMILES: N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O
Compound: 5-DOXYL-stearic acid methyl ester
SMILES: N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(OC)=O
Compound: 7alpha,26-dihydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO
Compound: [(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy][2-(dimethylamino)ethoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC=1OC(CCCCC)=CC1C)COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)(OCCN(C)C)(O)=O
Compound: 3-Ethyl-2-hydroxycyclopent-2-en-1-one
SMILES: OC1=C(CCC1=O)CC
Compound: 5-(Butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
SMILES: O=C1N(C(=O)N(C(=O)C1(C(CC)C)CC=C)C)C
Compound: 2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-ol
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C(O)=CC=C2)C
Compound: 3-Bromo-1-thiolane-1,1-dione
SMILES: BrC1CS(=O)(=O)CC1
Compound: (4Z,7Z)-Deca-4,7-dienal
SMILES: O=CCC/C=C\C/C=C\CC
Compound: 3-{3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}-2,4,5-trihydroxybenzoic acid
SMILES: S(OC=1C(O)=CC(=CC1O)C(OC2=CC(=CC(O)=C2O)C(OC3=C(O)C(=CC(O)=C3O)C(O)=O)=O)=O)(O)(=O)=O
Compound: 2-[(2,6-Diamino-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid
SMILES: O=C(NC(CO)C(O)=O)C(N)CCCCN
Compound: 6-{4-[(E)-2-{4-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3,5-dihydroxyphenyl}ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C)C5=C(O)C=C(O)C=C5
Compound: (2S)-3-(Hexadecanoyloxy)-2-(octadecyloxy)propyl tetracosanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-Isopropyl-4-methylcyclohex-3-en-1-yl acetate
SMILES: O(C1(C(C)C)CCC(=CC1)C)C(=O)C
Compound: 2-{[hydroxy({3,4,8,9,10-pentahydroxy-6-oxo-2-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-6H-benzo[c]chromen-1-yl})methylidene]amino}acetic acid
SMILES: O1C(C(O)C(O)C(O)CO)=CC2=C(C(C=3C(=C4C=5C(C(OC4=C(O)C3O)=O)=CC(O)=C(O)C5O)\C(\O)=N\CC(O)=O)=C(O)C(O)=C2O)C1=O
Compound: {[5-(hydroxymethyl)furan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC=1OC(=CC1)CO)(O)(=O)=O
Compound: 4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexacosanoate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: PS(DIME(9,5)/DIME(9,3))
SMILES: P(OCC(OC(=O)CCCCCCCCC=1OC(=C(C1C)C)CCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: Pe-nme2(22:2(13Z,16Z)/22:1(13Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: SCHEMBL7458752
SMILES: OC(C1=C(O)C=C(O)C=C1)C(O)=O
Compound: {[3-(2-methyl-1,3-thiazol-4-yl)-2-[(16R)-5,7,11-trihydroxy-8,8,10,12,16-pentamethyl-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-3-yl]prop-2-en-1-yl]oxy}sulfonic acid
SMILES: S(OC\C(\C1NC(=O)CC(O)C(C(=O)C(C(O)C(CCC[C@]2(OC2C1)C)C)C)(C)C)=C/C=3N=C(SC3)C)(O)(=O)=O
Compound: {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: PS(24:0/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-Methylpyrrolidine-2-methanol
SMILES: OCC1N(CCC1)C
Compound: 2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid
SMILES: O=C1C2=C(C(C3C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)C(O)=O)C6=C1C(O)=CC(O)=C6)C=C(C=C2O)C
Compound: (4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
SMILES: O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC
Compound: {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(14-methylpentadecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid
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\CCCCCC)COC(=O)CCCCCCCCCCCCC(C)C)(O)=O)(O)=O
Compound: PA(A-25:0/I-17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: Ammonium bicarbonate
SMILES: OC([O-])=O.[NH4+]
Compound: 4',5-Dimethyl-5-azaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-6'-one
SMILES: O1C2(C3CCC(N(C3)C)C2)CC(CC1=O)C
Compound: PE(14:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 3-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-phenylpiperidine-2,6-dione
SMILES: OC1C(C(C(=O)N(C1=O)C)C2=CC=CC=C2)C3=CC=C(O)C=C3
Compound: (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCC=1OC(CCCCC)=CC1C)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(O)=O
Compound: 2-(Hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol
SMILES: O(C1C(C(O)C(NC2C(O)C(O)C(O)C(=C2)CO)C(O)C1O)CO)C3OC(C(O)C(O)C3O)CO
Compound: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-[4-(sulfooxy)phenyl]-
SMILES: S(OC1=CC=C(C2(CC)C(=O)NC(=O)NC2=O)C=C1)(O)(=O)=O
Compound: PS(DIME(9,5)/DIME(13,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: (2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: (2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
SMILES: IC=1C=C(OC2=CC=C(C[C@@H](N)C(O)=O)C=C2)C=CC1OS(O)(=O)=O
Compound: (2R)-2-(Icosanoyloxy)-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)C2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)CO
Compound: 2-Ethenyl-6-methylpyrazine
SMILES: N=1C(C)=CN=CC1C=C
Compound: Luteolin 7-sulfate
SMILES: S(OC=1C=C2OC(C3=CC(O)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: (+)-7-isojasmonic acid
SMILES: CC\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O
Compound: PA(18:3(9Z,12Z,15Z)/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)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: 3-(3-Hydroxyphenyl)propanenitrile
SMILES: OC=1C=C(CCC#N)C=CC1
Compound: {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCC=C
Compound: Z-10-Pentadecenol
SMILES: OCCCCCCCCC/C=C\CCCC
Compound: (Methanesulfinylsulfanyl)methane
SMILES: S(SC)(=O)C
Compound: Octacosyl triacontanoate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: PS(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: SCHEMBL7286587
SMILES: O1C(C1C(O)=O)C2=CC=3OCOC3C=C2
Compound: 6-(4-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C=C(C3OC4=C(C5C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC=C(O)C=C7)C(O)=CC(O)=C4C(=O)C3)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: TG(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: (+)-9,10-dihydrojasmonic acid
SMILES: CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O
Compound: N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanehydrazonic acid
SMILES: S(C=1N(C(=NN1)C=2C=CC=NC2)C)CC(=O)NNC(=O)C3=CC=C(OC)C=C3
Compound: (2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxytetracosylidene)amino]octadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(O)=O
Compound: 2-[2,3-dihydroxy-4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(C=2C(OC)=C(C(OC)=C(O)C2O)CC=C(C)C)CC(=O)C3=C1C=C(O)C=C3
Compound: N-[(2S,3R,4R,5S,6R)-5-Hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid
SMILES: O([C@H]1[C@@H](OC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](C[C@@H](O[C@@H]([C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)C=O)[C@H](O)CO)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@H]4NC(=O)C)CO
Compound: (4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
SMILES: S(OC1C(OC)CC(CC1)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)[C@@]4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)C(OC)C(O)C(=CC(C(=O)C2)C)C)C)C)O)C)(O)(=O)=O
Compound: SCHEMBL2830381
SMILES: O1C=2C(=CC(O)=C(OC(=O)C)C2)C=CC1=O
Compound: (2R)-2-(Hexadecanoyloxy)-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: PS(DIME(9,5)/DIME(11,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: PA(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/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: N-[(2R,3R,4R,5S,6R)-2-{[(1R,2R,3R,4R,5R,6S)-2-({[2,3-bis(acetyloxy)propoxy](hydroxy)phosphoryl}oxy)-3,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
SMILES: P(O[C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(OCC(OC(=O)C)COC(=O)C)(O)=O
Compound: (2S)-2-amino-3-({[(2R)-3-(docosanoyloxy)-2-[(15Z)-tetracos-15-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 4-[(3,3-Dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one
SMILES: O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(OC)=C4OC)C)(C)C
Compound: potassium nitrosodisulfonate
SMILES: N([O])(S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]
Compound: cremeomycin
SMILES: COC1=CC=C(C(O)=O)C(=O)C1=[N+]=[N-]
Compound: 6-O-guanylylstreptomycin(2+)
SMILES: C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C3=C(C(NC(=N3)N)=O)N=C2)OP(O[C@H]4[C@@H]([C@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5O[C@H]([C@@]([C@H]5O[C@@H]6O[C@H]([C@@H]([C@H]([C@@H]6[NH2+]C)O)O)CO)(C=O)O)C)NC(=[NH2+])N)O)NC(N)=[NH2+])(=O)[O-]
Compound: 6-O-adenylylstreptidine(1+)
SMILES: C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C3=C(C(=NC=N3)N)N=C2)OP(O[C@H]4[C@@H]([C@H]([C@@H]([C@H]([C@@H]4O)O)NC(=[NH2+])N)O)NC(N)=[NH2+])(=O)[O-]
Compound: streptidine(2+)
SMILES: NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O
Compound: (S)-serinol phosphate(1-)
SMILES: [C@H](CO)(COP([O-])(=O)[O-])[NH3+]
Compound: D-tagatofuranose 1-phosphate(2-)
SMILES: [C@@H]1(O)[C@H](O)C(O[C@@H]1CO)(COP(=O)([O-])[O-])O
Compound: alpha-D-tagatopyranose 1-phosphate(2-)
SMILES: C1O[C@@](COP([O-])(=O)[O-])([C@H]([C@H]([C@@H]1O)O)O)O
Compound: bacitracin A zwitterion
SMILES: [C@@H]1(C(N[C@H](CC=2C=CC=CC2)C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(NCCCC[C@@H](C(N[C@@H](C(N1)=O)CCC[NH3+])=O)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H]3N=C(SC3)[C@H]([C@H](CC)C)[NH3+])=O)CC(C)C)=O)CCC([O-])=O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CC(=O)[O-])=O)CC4=CNC=N4)=O)[C@@H](C)CC
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]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]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](O)[C@H](O)[C@@H]1O
Compound: 5'-Hydroxy meloxicam
SMILES: S1(=O)(=O)N(C(=C(O)C=2C1=CC=CC2O)C(=O)NC=3SC(=CN3)C)C
Compound: (1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate
SMILES: CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]
Compound: 3-amino-2,4-dihydroxybenzoic acid
SMILES: NC1=C(O)C=CC(C(O)=O)=C1O
Compound: 3',5'-cyclic UMP(1-)
SMILES: [C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H]3[C@H]([C@H]1O)OP(OC3)(=O)[O-]
Compound: 5,7-Dihydroxy-2-{2,3,4,5-tetrahydroxy-6-oxo-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C=4C=C5C(=C(O)C(=O)C4)C(O)=C(O)C(O)=C5
Compound: PS(24:0/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
SMILES: O=C1N/C(/C(CCC(O)=O)=C1C)=C/C=2NC(=C(C2CCC(O)=O)C)/C=C\3/NC(=O)C(=C3C=C)C
Compound: 3,4,5-trihydroxy-6-{[(2E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O
Compound: Pe-nme2(20:1(11Z)/18:1(11Z))
SMILES: P(OCC(OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN(C)C)(O)=O
Compound: 2-(5,7-Dichloro-2,3-dihydroxy-3H-indol-3-yl)-1-(3-nitrophenyl)ethan-1-one
SMILES: ClC=1C=2NC(=O)C(O)(C2C=C(Cl)C1)CC(=O)C3=CC([N+]([O-])=O)=CC=C3
Compound: 1,2,3,4,5,6-Hexathiepane
SMILES: S1SSSSSC1
Compound: PE(24:1(15Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 6-Methylheptan-2-one
SMILES: O=C(CCCC(C)C)C
Compound: (3'-SulfO)galbeta-cer(D18:1/20:0)
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: SCHEMBL14863920
SMILES: S(=O)(=O)(NC(=O)C1=CC(OC)=C(CC=2C3=C(N(C2)CO)C=CC(NC(OC4CCCC4)=O)=C3)C=C1)C=5C(=CC=CC5)C
Compound: 6-Hydroxychlorzoxazone
SMILES: ClC=1C=C2NC(OC2=CC1O)=O
Compound: 2-{4-[(e)-2-(1-hydroxy-4-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid
SMILES: S(O)(=O)(=O)C=1C=2SC(=NC2C=CC1C)C3=CC=C(\N=N\C4=C(O)C=5C(C(S(O)(=O)=O)=C4)=CC=CC5)C=C3
Compound: 3,4,8-Trimethyl-1H,2H,3H-imidazo[4,5-F]quinoxalin-2-imine
SMILES: N1(C2=C(N=C1N)C3=NC(=CN=C3C=C2C)C)C
Compound: (17Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enimidic acid
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: 3-(3,4-Dihydroxyphenyl)-2-{[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid
SMILES: OC(=O)C(NC(=O)C=CC1=CC=C(O)C=C1)CC2=CC(O)=C(O)C=C2
Compound: 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C2O)(O)(=O)=O
Compound: 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)CO)C7OC(C(O)C(O)C7O)CO
Compound: INDOMETHACIN glucuronide
SMILES: ClC1=CC=C(C(=O)N2C(=C(CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=O)C4=C2C=CC(OC)=C4)C)C=C1
Compound: 3-(2,10-Dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-2,5-dihydrofuran-2-one
SMILES: O1C(C2OC(CCC2)C(O)CCCCCCCC(O)CC3=CC(OC3=O)C)CCC1C(O)CCCCCCCCCCCC
Compound: Dihydroxychloranium
SMILES: [Cl+](O)O
Compound: 1,20-Eicosanediol
SMILES: OCCCCCCCCCCCCCCCCCCCCO
Compound: 3-(2,4-dihydroxy-5-methoxyphenyl)-2-oxopropanoic acid
SMILES: O(C=1C=C(CC(=O)C(O)=O)C(O)=CC1O)C
Compound: [(2R)-2,3-bis({[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCCNC)(O)=O
Compound: TG(I-22:0/21:0/i-18:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCCCCCCCCC
Compound: PGE1,11-deoxy
SMILES: O=C1C(C(CC1)/C=C/C(O)CCCCC)CCCCCCC(O)=O
Compound: 2-Hydroxy-3,5-dinitro-N-[(1Z)-(5-nitrofuran-2-yl)methylidene]benzene-1-carbohydrazonic acid
SMILES: OC1=C(C=C([N+]([O-])=O)C=C1[N+]([O-])=O)C(=O)N/N=C\C=2OC([N+]([O-])=O)=CC2
Compound: Acesulfame k
SMILES: [K+].S1(OC(=CC(=O)[N-]1)C)(=O)=O
Compound: Non-8-en-2-ol
SMILES: OC(CCCCCC=C)C
Compound: 2-(3,4-Dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC2=C1C(C(C(O)CC3=C(O)C=C(O)C=C3O)C4=CC(O)=C(O)C=C4)=C(O)C=C2O)C5=CC(O)=C(O)C=C5
Compound: 4-Methylnonacosane
SMILES: C(CCCCCCCCCCCCCCCCCCCCCCCCC)(CCC)C
Compound: (2-Methylpropyl)(propyl)amine
SMILES: N(CC(C)C)CCC
Compound: 2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(C=5C(C6OC=7C(CC6OC(=O)C8=CC(O)=C(O)C(O)=C8)=C(O)C=C(O)C7)=CC(O)=C(O)C5O)=C(O)C(O)=C(O)C4)CO
Compound: 2,3-Dimethylbicyclo[2.2.1]hept-2-ene
SMILES: C12CC(CC1)C(=C2C)C
Compound: 3-Hydroxycadaverine
SMILES: OC(CCN)CCN
Compound: Carboxycarbamoyl phenol
SMILES: OC=1C(=CC=CC1)C(=O)NC(O)=O
Compound: 1-chloro-2,3-Epoxypropanol
SMILES: ClC(O)C1OC1
Compound: 7-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C7OC(O)(C(OC7C6O)OCC(O)=O)C(O)=O)C(O)=O
Compound: Methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: O1C(C(O)C(O)C(O)C1OC/2OC=C(C(\C2=C/COC(=O)C)CC(OCCC3=CC=C(O)C=C3)=O)C(OC)=O)CO
Compound: Tritriacontane-8,10-diol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCC)CC(O)CCCCCCC
Compound: Tg(a-15:0/a-21:0/22:0)[rac]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC(CC)C
Compound: 9-Methylnonadecane
SMILES: C(CCCCCCCCCC)(CCCCCCCC)C
Compound: 2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol
SMILES: SC(C1CCC(=CC1)C)(C)C
Compound: TG(15:0/20:1(11Z)/20:1(11Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/18:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC
Compound: 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO
Compound: 4-Methyl-3Z,5-hexadienoic acid
SMILES: OC(=O)C\C=C(\C)/C=C
Compound: 2-[5,10-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one
SMILES: O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC=C4O)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C
Compound: 7-({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-hydroxy-7-oxoheptanoic acid
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC(O)CCCC(O)=O
Compound: 4E,7Z-Tridecadienyl acetate
SMILES: O(CCC/C=C/C/C=C\CCCCC)C(=O)C
Compound: 8-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C2=C(C3C(O)C(OC4=C3C=CC(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)=C(C6C(O)C(OC7=C6C=CC(O)=C7)C8=CC(O)=C(O)C=C8)C(O)=C2CC(O)C1C9=CC(O)=CC=C9
Compound: 1,2,5-Trimethyl-1H-pyrrole
SMILES: N1(C(=CC=C1C)C)C
Compound: 6-hydroxy-4-tridecanolide
SMILES: O1C(CC(O)CCCCCCC)CCC1=O
Compound: 3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid
SMILES: S(=O)(=O)(N(C1OC(C(O)C(O)C1O)C(O)=O)C2=NOC(=C2)C)C3=CC=C(N)C=C3
Compound: (+)-Blennin D
SMILES: O[C@@]12C(CC(C1)(C)C)[C@H](O)[C@@]3(C(=C[C@@H]2C)C(OC3)=O)[H]
Compound: {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC(O)(CC)C
Compound: 3-oxo-tridecanoic acid
SMILES: O=C(CCCCCCCCCC)CC(O)=O
Compound: PG(A-13:0/I-22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)CO)(O)=O
Compound: 7-Butyl-2-methyl-1,6-dioxaspiro[4.5]decane
SMILES: O1C2(OC(CC2)C)CCCC1CCCC
Compound: TG(15:0/16:1(9Z)/20:1(11Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: (1E)-7-(4-hydroxyphenyl)-1-phenylhept-1-ene-3,5-dione
SMILES: O=C(CCC1=CC=C(O)C=C1)CC(=O)/C=C/C2=CC=CC=C2
Compound: Zinc carbonate
SMILES: [Zn+2].[O-]C([O-])=O
Compound: Castillene A
SMILES: O1C(OC)(CC2=CC=CC=C2)C(=O)C3=C1C4=C(OC=C4)C=C3
Compound: 2-(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC5OC(C(O)C(O)C5O)CO)C(O)=C(O)C4)CO
Compound: Comptonin
SMILES: O1C(CC(=O)C2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3
Compound: Trisodium 5-oxido-4-[(e)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylate
SMILES: S(O)(=O)(=O)C1=CC=C(N2N=C(C(/N=N/C3=CC=C(S([O-])(=O)=O)C=C3)=C2[O-])C([O-])=O)C=C1.[Na+].[Na+].[Na+]
Compound: Dendryphiellic acid B
SMILES: OCC[C@H](C)/C=C/C=C/C(O)=O
Compound: (2R)-2-Hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (15Z)-tetracos-15-enoate
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 7E,10-undecadien-4-olide
SMILES: O1C(CCC1=O)CC/C=C/CC=C
Compound: 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)=C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C7OC(C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)=O
Compound: Insignin A
SMILES: O[C@@]12C3C([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@@H](CO[C@H]2O)C(=O)C)C
Compound: 6-(2-{8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl}-5-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(C3=CC4=C(OC3=O)C5=C(OC(C=C5)(C)C)C=C4)C=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: (+)-cucurbic acid
SMILES: CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O
Compound: (R)-4'-Hydroxy-3,4-dimethoxydalbergione
SMILES: O(C=1C(=O)C([C@@H](C2=CC=C(O)C=C2)C=C)=CC(=O)C1OC)C
Compound: [(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC=1OC(=CC1C)CCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCC)(OCCNC)(O)=O
Compound: 8-Prenylkaempferol 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]
SMILES: O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C
Compound: PE(14:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 3,9-hexadecadiynoic acid
SMILES: OC(=O)CC#CCCCCC#CCCCCCC
Compound: {[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-8-yl]methoxy}sulfonic acid
SMILES: S(OCC1(OC2=C(C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)C=C1)C)(O)(=O)=O
Compound: Ceriporic acid B
SMILES: OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C
Compound: PS(14:0/20:4(8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: {[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1(OC(C(O)C1O)CO)O)(O)(=O)=O
Compound: {[(2S,3S,4S,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES: ClC=1N=C2N([C@H]3O[C@H]([C@H](O)[C@@H]3F)COP(O)(O)=O)C=NC2=C(N1)N
Compound: 2',4',6'-Trihydroxy-4-methoxydihydrochalcone
SMILES: O=C(CCC1=CC=C(OC)C=C1)C2=C(O)C=C(O)C=C2O
Compound: 4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol
SMILES: O1[C@@H]([C@@H](O)[C@](C2=C1C=C(O)C=C2)(C3=C(O)C(OC)=C(O)C=C3)[H])C4=CC(O)=C(O)C=C4
Compound: 4-Hydroxy-1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-2,5-dihydro-1H-imidazol-2-one
SMILES: O1C(/C=N\N2CC(=O)NC2=O)=CC=C1[N+]([O-])=O
Compound: 7-(3-methyl-5-pentylfuran-2-yl)-heptanoic acid
SMILES: O1C(CCCCCCC(O)=O)=C(C=C1CCCCC)C
Compound: 3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid
SMILES: S(C(=O)C(C(O)C1=CC=CC=C1)CC(O)=O)CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]2O[C@@H](N3C4=NC=NC(N)=C4N=C3)[C@H](O)[C@@H]2OP(O)(O)=O)(O)=O)(O)=O)(C)C
Compound: Xeniolit A
SMILES: O1C[C@@]2([C@](CCC(=C[C@H](O)CC2=C)C)(/C(/C1=O)=C\C=C\C(O)(C)C)[H])[H]