MonarchInit/C3PO huggingface dataset:
Compound: guanosine 3',5'-bis(diphosphate)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O
Compound: Pisumsaponin II
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C=O)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O
Compound: Momordin IIa
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)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(OC)=O
Compound: 2-hexenyl isovalerate
SMILES: [H]C(CCC)=C([H])COC(=O)CC(C)C
Compound: Dihydroisomorphine-3-glucuronide
SMILES: O1C2C34C(C(N(CC3)C)CC5=C4C1=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5)CC[C@H]2O
Compound: GSK2879552
SMILES: OC(=O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1
Compound: (3R,6Z)-nerolidol
SMILES: CC(C)=CCC\C(C)=C/CC[C@@](C)(O)C=C
Compound: (3S,6Z)-nerolidol
SMILES: CC(C)=CCC\C(C)=C/CC[C@](C)(O)C=C
Compound: lanperisone
SMILES: C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F
Compound: 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILES: CC(CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F
Compound: lanperisone(1+)
SMILES: C[C@H](C[NH+]1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F
Compound: Hydroxycitric acid
SMILES: OC(C(O)C(O)=O)(CC(O)=O)C(O)=O
Compound: Cyanidin 3-O-arabinoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO
Compound: [3-(3-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC=3C(C(=O)C2O)=CC=CC3)C=CC1)(O)(=O)=O
Compound: Caffeoyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)/C=C/C3=CC(O)=C(O)C=C3
Compound: 3-Feruloylquinic acid
SMILES: O([C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: Pelargonidin 3-O-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO
Compound: Sinapoyl glucose
SMILES: O[C@@H]([C@H](O)[C@@H](O)C(=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
Compound: 1-O-(2-methoxy-4Z-hexadecenyl)-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCC(OC)C/C=C\CCCCCCCCCCC)([O-])=O
Compound: Pelargonidin 3-O-arabinoside
SMILES: O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1
Compound: Feruloyl glucose
SMILES: O[C@@H]([C@H](O)[C@@H](O)C(=O)C(=O)/C=C/C1=CC(OC)=C(O)C=C1)[C@H](O)CO
Compound: Equol 4'-O-glucuronide
SMILES: O1[C@@H](OC2=CC=C([C@@H]3CC4=C(OC3)C=C(O)C=C4)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Peonidin 3-O-galactoside
SMILES: [Cl-].O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO
Compound: Coumaroyl feruloylputrescine
SMILES: O=C(N(CCCCN)C(=O)/C=C/C1=CC=C(O)C=C1)/C=C/C2=CC(OC)=C(O)C=C2
Compound: Peonidin 3-O-arabinoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO
Compound: Caffeoylisocitric acid
SMILES: OC(C(CC(O)=O)C(O)=O)(C(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O
Compound: {4-[(1E)-3-(4-hydroxy-2-methoxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(\C=C\CC2=C(OC)C=C(O)C=C2)C=C1)(O)(=O)=O
Compound: Malvidin 3-O-arabinoside
SMILES: O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1
Compound: 2-Feruloylhydroxycitric acid
SMILES: OC(C(OC(=O)/C=C/C1=CC(OC)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O
Compound: [4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2CC3=C(OC2)C=C(O)C=C3)C=C1)(O)(=O)=O
Compound: Apigenin glucoside arabinoside
SMILES: O1C([C@H](O)[C@@H](O)[C@@H]1CO)C=2C(O)=C(C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(O)=C4C2OC(=CC4=O)C5=CC=C(O)C=C5
Compound: Apigenin 7-sulfate
SMILES: S(OC=1C=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: Vitexin glucoside
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@](O[C@@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: PC(17:1(9Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: Chrysoeriol glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)C(O)=O
Compound: ent-5-epi-5-F2t-IsoP
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCC(O)=O)C/C=C\CCCCC
Compound: Dimethoxycinnamic acid
SMILES: O(C(C1=CC=CC=C1)=C(OC)C(O)=O)C
Compound: 6-methylsalicylic acid
SMILES: Cc1cccc(O)c1C(O)=O
Compound: 6-{3-[3-(2,5-dihydroxyphenyl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(CCC(=O)C3=C(O)C=CC(O)=C3)C=CC2)C(O)=O
Compound: Tricin diglucuronoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)C(O)=O)C5OC(C(O)C(O)C5O)C(O)=O
Compound: Apigenin 5-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)COC(=O)CC(O)=O
Compound: Dillenetin glucoside-glucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(O)C3=O)C4=CC(OC)=C(OC)C=C4)C=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)C2)CO
Compound: Cucujolide IV
SMILES: O1[C@@H](CCCC=CCC=CCC1=O)C
Compound: Luteolin rutinoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate
SMILES: S(OC(=O)CCC1=CC(O)=CC(O)=C1)(O)(=O)=O
Compound: Isorhamnetin rutinoside
SMILES: O1C([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: Diosmetin glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C=CC2OC)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO
Compound: {4-[1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C(C(=O)C2=C(O)C=C(O)C=C2O)C)C=C1)(O)(=O)=O
Compound: [3-(2,5-dihydroxyphenyl)-3-oxo-1-phenylpropoxy]sulfonic acid
SMILES: S(OC(CC(=O)C1=C(O)C=CC(O)=C1)C2=CC=CC=C2)(O)(=O)=O
Compound: Diosmetin rutinoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C
Compound: Dinorlithocholic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)C(O)=O)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Coumaroyl-feruloylglycerol
SMILES: OC(C(O)CO)(C(=O)/C=C/C1=CC(OC)=C(O)C=C1)C(=O)/C=C/C2=CC=C(O)C=C2
Compound: Dioxooctadecadienoic acid
SMILES: O=C(CCCCCC)C=CC=CC(=O)CCCCCC(O)=O
Compound: Prolyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C1NCCC1
Compound: Naringenin 4'-O-glucuronide
SMILES: O1[C@@H](OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Oxo-dihydroxy-octadecadienoic acid
SMILES: OC(C(O)/C=C/C(=O)CCCCCCCC(O)=O)C/C=C\CC
Compound: Epoxy-hydroxy-octadecenoic acid
SMILES: O1[C@H]([C@@H]1/C=C\CCCCC)[C@@H](O)CCCCCCCC(O)=O
Compound: 6-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC2=CC(O)=C(O)C=C2)C(O)=O
Compound: 3-oxo-5beta-cholanic acid
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2
Compound: Hydroperoxy-eicosadienoic acid
SMILES: O(O)C(=CC=CCCCCCCCCCCCCCCC)C(O)=O
Compound: Pinnatifinoside A
SMILES: O1[C@]2([C@H](O)[C@@H](O)[C@@H]1CO)C3=C(OC2)C=C(O)C4=C3OC(=CC4=O)C5=CC=C(O)C=C5
Compound: Dihydroxy-octadecadienoic acid
SMILES: OC(C=CCCCCCCCCCCCCC)=C(O)C(O)=O
Compound: PC(15:1(9Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: Dihydroxy-octadecatrienoate
SMILES: O[C@@H]([C@H](O)/C=C\C=C\CCCCC(O)=O)/C=C\CCCCC
Compound: Guaidiol
SMILES: O[C@@]1([C@@]2([C@@]([C@@](O)(CC[C@H](C2)C(C)=C)C)(CC1)[H])[H])C
Compound: 2-hydroperoxyoctadeca-2,4,6-trienoic acid
SMILES: O(O)C(=CC=CC=CCCCCCCCCCCC)C(O)=O
Compound: Oxo-(pentenyl)cyclopentaneoctanoic acid
SMILES: O=C1[C@H]([C@H](CC1)CCCCCCCC(O)=O)CC=CCC
Compound: Palmitoylglycerol-phosphate
SMILES: P(OC(C(=O)CCCCCCCCCCCCCCC)C(O)CO)(O)(O)=O
Compound: 3-(indol-3-yl)pyruvate
SMILES: [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12
Compound: fluciclovine
SMILES: N[C@]1(C[C@H](F)C1)C(O)=O
Compound: PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(19:1(9Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)([O-])=O
Compound: (-)-Cladielline
SMILES: O1[C@@]2([C@]3([C@@]([C@]1(CC(=CCCC2(O)C)C)[H])(C(CC[C@@H]3C(C)C)=C)[H])[H])[H]
Compound: LysoPE(20:3(11Z,14Z,17Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PC(18:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(18:2(2E,4E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)\C=C\C=C\CCCCCCCCCCCCC)([O-])=O
Compound: Germacrenone
SMILES: OC(C1CCC(C(=O)CC=C(CC1)C)C)(C)C
Compound: Scyphostatin A
SMILES: O1[C@@H]2[C@@](O)(C[C@H](NC(=O)/C=C/C=C/C=C/C=C/[C@@H](C[C@@H](C/C(=C/[C@@H](CC)C)/C)C)C)CO)C(=O)C=C[C@H]12
Compound: 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO
Compound: 1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid
SMILES: CC1=CC=CC(O)(C1O)C(O)=O
Compound: 3beta-Hydroxychola-5,16-dien-24-oic Acid
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=CC4)[C@@H](CCC(O)=O)C)C)[H])(CC2)[H])[H])(CC1)C
Compound: Alanyl-Gamma-glutamate
SMILES: O=C(NC(=O)C(N)C)CCC(N)C(O)=O
Compound: 3alpha,9alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@@]12[C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC1=O)C)[H])(CC[C@]4([C@@]2(CC[C@@H](O)C4)C)[H])[H]
Compound: Noravicholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H](CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 6-Maleimidocaproic acid
SMILES: O=C1N(CCCCCC(O)=O)C(=O)C=C1
Compound: 3alpha-Hydroxy-5beta-chola-7,9(11)-dien-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])=CC2)(CC1)C)[H]
Compound: RSL5
SMILES: [H][C@]1(CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC)[C@@]2([H])C1=C(F)C=CC=C1)C1=CC=C(Cl)C=C1
Compound: FIN56
SMILES: ON=C1C2=C(C=CC(=C2)S(=O)(=O)NC2CCCCC2)C2=C1C=C(C=C2)S(=O)(=O)NC1CCCCC1
Compound: pentachlorophenol
SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: FINO2
SMILES: CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1
Compound: alpha-L-Fucp-(1->2)-alpha-L-FucpO[CH2]6NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O
Compound: DPI2
SMILES: CCC1=CC=C(\C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)C=C1
Compound: alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-FucpO[CH2]6NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N-methylmesoporphyrin(2-)
SMILES: CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C
Compound: 4-(hydroxymethyl)-2-propylfuran-3-carboxylic acid
SMILES: CCCC1=C(C(O)=O)C(CO)=CO1
Compound: 1,1',2-trilinoleoyl-2'-palmitoleoyl-cardiolipin(2-)
SMILES: [C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 9-riburonosylhypoxanthine
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O
Compound: jenamidine B
SMILES: CC(O)\C=C(/C)C1=CC(=O)N2CCCC(=O)C2(O)N1
Compound: Jenamidine A
SMILES: C/C(=C\C(C)O)/C1=CC(N2CCC(CC2N1)=O)=O
Compound: Jenamidine C
SMILES: C(/C(=C\CC)/C1=CC(N2CCCC(C2(N1)O)=O)=O)O
Compound: enterolactone 3''-glucuronide
SMILES: C1=CC(=CC(=C1)O)C[C@]2([C@](CC=3C=CC=C(C3)O[C@]4([C@@]([C@]([C@@]([C@@](C(=O)O)(O4)[H])(O)[H])(O)[H])(O)[H])[H])(COC2=O)[H])[H]
Compound: 4-Methylcatechol 2-O-sulfate
SMILES: S(OC=1C=C(C=CC1O)C)(O)(=O)=O
Compound: Phenylalanyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CC2=CC=CC=C2)C(O)=O
Compound: 4-Aminophenol sulfate
SMILES: S(O)(O)(=O)=O.OC1=CC=C(N)C=C1
Compound: N-Acetyl-S-(N-allylthiocarbamoyl)cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)C(=S)NCC=C
Compound: 4-Fluorocinnamic acid
SMILES: FC1=CC=C(C=C1)/C=C/C(O)=O
Compound: Hydroxyprolyl-Leucine
SMILES: OC1CC(NC1)C(=O)NC(CC(C)C)C(O)=O
Compound: 4-Methylcatechol 1-O-sulfate
SMILES: S(OC1=C(O)C=C(C=C1)C)(O)(=O)=O
Compound: Vasicinolone
SMILES: OC1CCN2C1=NC3=C(C2=O)C=C(O)C=C3
Compound: Heptenoylglycine
SMILES: O=C(NCC(O)=O)C=CCCCC
Compound: Indoleacryloylglycine
SMILES: O=C(NCC(O)=O)C=CC=1NC=2C(C1)=CC=CC2
Compound: Hydroxyprolyl-Isoleucine
SMILES: OC1CC(NC1)C(=O)NC(C(CC)C)C(O)=O
Compound: 3-Hydroxynonanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCC
Compound: 1-Methyl-pyrogallol-3-O-sulphate
SMILES: S(OC=1C(O)=C(OC)C=CC1)(O)(=O)=O
Compound: 4-Hydroxylidocaine
SMILES: O=C(NC1=C(C=C(O)C=C1C)C)CN(CC)CC
Compound: 4-acetamidobutanoic acid
SMILES: CC(=O)NCCCC(O)=O
Compound: Pyroglutamylleucine
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@H]1NC(=O)CC1
Compound: Agaridoxin
SMILES: OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)CCC(=O)N
Compound: 6-Amino-5-formamido-1,3-dimethyluracil
SMILES: O=C1N(C(N)=C(NC=O)C(=O)N1C)C
Compound: Sulforaphane-N-Acetylcysteine
SMILES: S(=O)(CCCCNC(SCC(NC(=O)C)C(O)=O)=S)C
Compound: 4-methylglutamic acid
SMILES: CC(CC(N)C(O)=O)C(O)=O
Compound: Ascorbic acid 3-sulfate
SMILES: S(OC=1[C@](OC(=O)C1O)([C@@H](O)CO)[H])(O)(=O)=O
Compound: Aldosine
SMILES: OC(=O)C1NC(CCC1)C=2CCC(NC2)C(O)=O
Compound: Indoleacetylglutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CC=1NC=2C(C1)=CC=CC2
Compound: Protocatechuic acid 4-O-beta-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C(O)=O)CO
Compound: mevaldic acid
SMILES: CC(O)(CC=O)CC(O)=O
Compound: Grandisine C
SMILES: O1[C@]2([C@]([C@]3(N(CC2)CCC3)[H])(C(=O)C4=C1C[C@@H](O)C[C@@H]4C)[H])[H]
Compound: Valyl-Valine
SMILES: O=C(NC(C(C)C)C(O)=O)C(N)C(C)C
Compound: N-Methyltaurine
SMILES: S(O)(=O)(=O)CCNC
Compound: Urothion
SMILES: S1C(C(O)CO)=C(SC)C=2N=C3C(=NC12)N=C(NC3=O)N
Compound: Hydroxyisovalerylcarnitine
SMILES: OC([N+](C)(C)C)C(O)(C(=O)CC(C)C)CC([O-])=O
Compound: Sialosonic acid
SMILES: O[C@H]([C@H](O)[C@@H](O)CC(=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Dihydrocaffeic acid 3-O-glucuronide
SMILES: O1[C@@H](OC=2C=C(CCC(O)=O)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: beta-Glucopyranosyl anthranilate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=2C(N)=CC=CC2)CO
Compound: Dihydro isoferulate 3-O-sulfate
SMILES: S(OC=1C=C(CCC(O)=O)C=CC1OC)(O)(=O)=O
Compound: Trimethyltyrosine
SMILES: OC(=O)[C@@](N(C)C)(CC1=CC=C(O)C=C1)C
Compound: 2-dehydro-3-deoxy-L-arabinonic acid
SMILES: OC[C@H](O)CC(=O)C(O)=O
Compound: Succinylserine
SMILES: OC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: Pyridosine
SMILES: OC(=O)[C@@H](N)CCCCN1C(=CC(=O)C(O)=C1)C
Compound: Dihydrocaffeic acid 3-sulfate
SMILES: S(OC=1C=C(CCC(O)=O)C=CC1O)(O)(=O)=O
Compound: S-propylcysteine
SMILES: S(CC(N)C(O)=O)CCC
Compound: 2-[4-(sulfooxy)phenyl]acetic acid
SMILES: S(OC1=CC=C(CC(O)=O)C=C1)(O)(=O)=O
Compound: alpha-Glutamyl-Tyrosine
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)C(N)CCC(O)=O
Compound: 3-Sulfooxybutanoic acid
SMILES: S(OC(CC(O)=O)C)(O)(=O)=O
Compound: 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
SMILES: S(OC=1C=C(CC(O)=O)C=CC1O)(O)(=O)=O
Compound: N-Acetylisoputreanine
SMILES: OC(=O)CCCNCCCNC(=O)C
Compound: 2-[3-(sulfooxy)phenyl]acetic acid
SMILES: S(OC=1C=C(CC(O)=O)C=CC1)(O)(=O)=O
Compound: N-adenylyl-L-phenylalanine
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O
Compound: N,N-Dimethyllysine
SMILES: OC(=O)[C@@H](N(C)C)CCCCN
Compound: Galactose 6-sulfate
SMILES: S(OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)(O)(=O)=O
Compound: N,N,N-Trimethyllysine
SMILES: OC(=O)C(N)CCCC[N+](C)(C)C
Compound: 4-methoxy-3-(sulfooxy)benzoic acid
SMILES: S(OC1=C(OC)C=CC(=C1)C(O)=O)(O)(=O)=O
Compound: 4-O-alpha-Galactopyranuronosyl-galacturonic acid
SMILES: O1[C@H](O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C(O)=O
Compound: Caffeic acid 4-O-sulfate
SMILES: S(OC1=C(O)C=C(C=C1)/C=C/C(O)=O)(O)(=O)=O
Compound: Dihydromaleimide beta-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2NC(=O)C=C2)CO
Compound: Methylgallic O-sulfate
SMILES: S(OC=1C(OC)=C(O)C=C(C1)C(O)=O)(O)(=O)=O
Compound: Protocatechiuc acid 4-O-sulfate
SMILES: S(OC1=C(O)C=C(C=C1)C(O)=O)(O)(=O)=O
Compound: hydroxymalonate(2-)
SMILES: OC(C([O-])=O)C([O-])=O
Compound: UAB126
SMILES: OC(=O)\C=C\C1=CC=C(C=C1)C1=C2C=CC=CC2=CC=C1
Compound: FMN-N(5)-peroxide(2-)
SMILES: C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)OO)=O)=O
Compound: ML162
SMILES: COC1=C(Cl)C=C(C=C1)N(C(C(=O)NCCC1=CC=CC=C1)C1=CC=CS1)C(=O)CCl
Compound: cortisol
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: BAY11-7085
SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)\C=C\C#N
Compound: iFSP1
SMILES: CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N
Compound: ML-210
SMILES: CC1=C(C(=NO1)C(=O)N1CCN(CC1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O
Compound: 1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COCCCCCCCCC=CCCCCCCCC)(O)=O
Compound: m-Chloro-hippuric acid
SMILES: ClC=1C=C(C(=O)NCC(O)=O)C=CC1
Compound: D-buthionine-(S,R)-sulfoximine
SMILES: CCCCS(=N)(=O)CC[C@@H](N)C(O)=O
Compound: S-butyl-DL-homocysteine (S,R)-sulfoximine
SMILES: CCCCS(=N)(=O)CCC(N)C(O)=O
Compound: 3,3',5-triiodo-L-thyronine sulfate(1-)
SMILES: C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C=C2)=C(C1)I)I
Compound: L-thyroxine sulfate(1-)
SMILES: [NH3+][C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS([O-])(=O)=O)C(I)=C2)C(I)=C1)C([O-])=O
Compound: 3,3',5'-triiodo-L-thyronine sulfate(1-)
SMILES: C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C(=C2)I)=CC1)I
Compound: 3,3'-diiodo-L-thyronine zwitterion
SMILES: C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(O)C=C2)=CC1)I
Compound: 3,3'-diiodo-L-thyronine sulfate(1-)
SMILES: C=1(C[C@@H](C(=O)[O-])[NH3+])C=C(C(OC2=CC(I)=C(OS([O-])(=O)=O)C=C2)=CC1)I
Compound: fluciclovine ((14)C)
SMILES: N[14C@]1(C[C@H](F)C1)C(O)=O
Compound: dimethyl diselenide
SMILES: C[Se][Se]C
Compound: 3-hydroxy-L-glutamate(2-)
SMILES: N[C@@H](C(O)CC([O-])=O)C([O-])=O
Compound: UDP-N-acetyl-alpha-D-quinovosamine(2-)
SMILES: [C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H](COP(OP([O-])(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O)NC(C)=O)=O)([O-])=O)[C@H]([C@H]1O)O
Compound: 1-arsono-3-phospho-D-glycerate(4-)
SMILES: P(=O)([O-])(OC[C@@H](O)C(=O)O[As](=O)([O-])[O-])[O-]
Compound: GDP-N-formyl-alpha-D-perosamine(2-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@H]([C@H](NC([H])=O)[C@H](O4)C)O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: alpha-D-GlcpNH2-(1->7)-alpha-LD-Hepp-(1->2)-[alpha-LD-Hepp-(1->6)]-alpha-LD-Hepp-(1->3)-[alpha-D-Glcp-(1->6)]-[beta-D-Glcp-(1->4)]-alpha-LD-Hepp-(1->5)-4,7-anhydro-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H](CO)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@H](O)C(O)=O)O[C@H](CO)[C@@H]4O)O[C@]([H])([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@]([H])([C@@H](O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: (2S)-3-sulfopropanediol(1-)
SMILES: OC[C@H](O)CS([O-])(=O)=O
Compound: 3-oxopropane-1-sulfonate
SMILES: [H]C(=O)CCS([O-])(=O)=O
Compound: 2-nonylfuran
SMILES: CCCCCCCCCC1=CC=CO1
Compound: 4-hydroxy-2-oxopentanoic acid
SMILES: CC(O)CC(=O)C(O)=O
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)C[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: N-glycoloyl-alpha-neuraminate
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: (R)-mandelic acid
SMILES: O[C@@H](C(O)=O)c1ccccc1
Compound: beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man-(1-6)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man-(1-3)]-beta-D-Man-(1-4)-beta-D-GlcNAc-(1-4)-[alpha-L-Fuc-(1-6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: methyl 3-(4-hydroxyphenyl)propionate
SMILES: COC(=O)CCC1=CC=C(O)C=C1
Compound: brachialactone
SMILES: [H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2
Compound: 1,9-decanediol
SMILES: CC(O)CCCCCCCCO
Compound: methyl (Z)-7-hexadecenoate
SMILES: CCCCCCCC\C=C/CCCCCC(=O)OC
Compound: N-nitroso-N-methyl-4-aminobutyric acid
SMILES: CN(CCCC(O)=O)N=O
Compound: tylosin
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: L-lysyl-5'-AMP(1+)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC([C@H](CCCC[NH3+])[NH3+])=O)[O-])[C@@H](O)[C@H]3O
Compound: 2-(morpholin-4-yloxy)ethanol
SMILES: OCCON1CCOCC1
Compound: N-acetyl-L-aspartic acid-1,2,3,4-(13)C4
SMILES: CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O
Compound: UDP
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: di-mu-iodobis(ethylenediamine)diplatinum(II)
SMILES: C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2
Compound: 2-oxodecanotate
SMILES: CCCCCCCCC(=O)C([O-])=O
Compound: 2-oxohexadecanoate
SMILES: CCCCCCCCCCCCCCC(=O)C([O-])=O
Compound: beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man-(1-6)-[beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man-(1-3)]-beta-D-Man-(1-4)-beta-D-GlcNAc-(1-4)-[alpha-L-Fuc-(1-6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13NC(C)=O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man-(1-6)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man-(1-3)]-beta-D-Man-(1-4)-beta-D-GlcNAc-(1-4)-[alpha-L-Fuc-(1-6)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13NC(C)=O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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: magnesium-25(2+)
SMILES: [Mg+2]
Compound: N(6)-dimethylallyladenine
SMILES: CC(C)=CCNc1ncnc2[nH]cnc12
Compound: phosphorus-31(3+)
SMILES: [P+3]
Compound: phosphorus-31(5+)
SMILES: [P+5]
Compound: sulfur-34(2+)
SMILES: [S+2]
Compound: sulfur-34(4+)
SMILES: [S+4]
Compound: sulfur-34(6+)
SMILES: [S+6]
Compound: GDP-6-deoxy-alpha-D-mannose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: manganese-55(2+)
SMILES: [Mn+2]
Compound: manganese-55(7+)
SMILES: [Mn+7]
Compound: cobalt-59(2+)
SMILES: [Co+2]
Compound: nickel-60(2+)
SMILES: [Ni+2]
Compound: zinc-66(2+)
SMILES: [Zn+2]
Compound: strontium-88(2+)
SMILES: [Sr+2]
Compound: molybdenum-98(3+)
SMILES: [Mo+3]
Compound: molybdenum(6+)
SMILES: [Mo+6]
Compound: cadmium-111(2+)
SMILES: [Cd+2]
Compound: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid
SMILES: O[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C
Compound: di-mu-iodobis(ethylenediamine)diplatinum(II) nitrate
SMILES: [O-][N+]([O-])=O.[O-][N+]([O-])=O.C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2
Compound: L-aspartic acid-1,4-(13)C2
SMILES: N[C@@H](C[13C](O)=O)[13C](O)=O
Compound: D-aspartic acid-1,4-(13)C2
SMILES: N[C@H](C[13C](O)=O)[13C](O)=O
Compound: aspartic acid-1,4-(13)C2
SMILES: NC(C[13C](O)=O)[13C](O)=O
Compound: turmeronol
SMILES: OC=1C([C@@H](CC(=O)C=C(C)C)C)=CC=CC1
Compound: (1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILES: O(C=1C=C(C=CC1O)/C=C/C(=O)\C=C\C=C\C2=CC(OC)=C(O)C=C2)C
Compound: 4-fluoro-4'-hydroxybenzophenone
SMILES: OC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1
Compound: curlone
SMILES: O=C(CC(C1CCC(C=C1)=C)C)C=C(C)C
Compound: 7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxy phenyl)-4,6-heptadien-3-one
SMILES: O=C(CCC1=CC=C(O)C=C1)C=CC=CC2=CC(OC)=C(O)C=C2
Compound: 1-dimethylisopropylsilyloxy-3-methylbut-2-ene
SMILES: [Si](OCC=C(C)C)(C(C)C)(C)C
Compound: Valine-d8
SMILES: OC(=O)[C@@](N([2H])[2H])(C(C([2H])([2H])[2H])(C[2H])[2H])[2H]
Compound: 2-methoxyhydroquinone
SMILES: O(C1=C(O)C=CC(O)=C1)C
Compound: alpha-D-glucose 6-phosphate
SMILES: O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Phenylalanine-d8
SMILES: OC(=O)[C@@](N([2H])[2H])(C(C1=C(C(=C(C=C1)[2H])[2H])[2H])([2H])[2H])[2H]
Compound: tetrahydrodemethoxycurcumin
SMILES: COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=C(O)C=C2)=C1
Compound: tetrahydroxycurcumin
SMILES: OC1=C(O)C=C(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1
Compound: 1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
SMILES: O(C=1C=C(C=CC1O)C=CC(=O)C=CC=CC2=CC(OC)=C(O)C=C2)C
Compound: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: OC=1C=C(/C=C/C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=CC1O
Compound: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: O(C=1C=C(C=CC1O)C=CC(=O)CC(=O)C=CC2=CC(O)=C(O)C=C2)C
Compound: Tumerone
SMILES: O=C(CC(C=1CCC(=CC1)C)C)C=C(C)C
Compound: 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
SMILES: [H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: 1,7-bis(4-hydroxy-3,5-dimethoxyphenyl)-1,6-heptadiene-3,5-dione
SMILES: O(C1=CC(=CC(OC)=C1O)C=CC(=O)CC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)C
Compound: 1,7-bis(3,4-dimeth oxyphenyl)-1,6-heptadiene-3,5-dione
SMILES: O(C=1C=C(C=CC1OC)C=CC(=O)CC(=O)C=CC2=CC(OC)=C(OC)C=C2)C
Compound: L-ribulose 5-phosphate
SMILES: OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O
Compound: 1,7-bis(4-hydroxyphenyl)-3,5-heptanediol
SMILES: OC(CC(O)CCC1=CC=C(O)C=C1)CCC2=CC=C(O)C=C2
Compound: 1,7-bis(3,5-diethyl-4-hydroxyphenyl)-1,6-heptadiene-3,5-dione
SMILES: OC1=C(CC)C=C(C=C1CC)C=CC(=O)CC(=O)C=CC2=CC(=C(O)C(CC)=C2)CC
Compound: 1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadiene-3-one
SMILES: O(C=1C=C(C=CC1O)C=CC(=O)C=CC2=CC=C(O)C=C2)C
Compound: 1,2,3,4-tetra phenylbutane-2,3-diol
SMILES: OC(C(O)(CC1=CC=CC=C1)C2=CC=CC=C2)(CC3=CC=CC=C3)C4=CC=CC=C4
Compound: 1,7-bis(3,4-dimethoxy phenyl)-4,4-dimethyl-1,6-heptadiene-3,5-dione
SMILES: O=C(C(C)(C)C(=O)C=CC1=CC(OC)=C(OC)C=C1)C=CC2=CC(OC)=C(OC)C=C2
Compound: Kumatakenin
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)=C(O)C=C(OC)C2
Compound: 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-5-hydroxy-1,4,6-heptatriene-3-one
SMILES: O(C=1C=C(C=CC1O)/C=C/C(O)=CC(=O)\C=C\C2=CC=CC=C2)C
Compound: (1E,6E)-1-(3,4-Dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: O(C=1C=C(C=CC1OC)/C=C/C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C
Compound: 1,7-Bis(4-hydroxyphenyl)-1-heptene-3,5-dione
SMILES: O=C(CCC1=CC=C(O)C=C1)CC(=O)/C=C/C2=CC=C(O)C=C2
Compound: 5,7-Dihydroxy-4-methylcoumarin
SMILES: O1C=2C(C(=CC1=O)C)=C(O)C=C(O)C2
Compound: 3-hydroxy-3-methyl-2-oxobutanoic acid
SMILES: CC(C)(O)C(=O)C(O)=O
Compound: 1,7-Bis(4-hydroxyphenyl)-5-hydroxy-1-heptene-3-one
SMILES: OC(CCC1=CC=C(O)C=C1)CC(=O)/C=C/C2=CC=C(O)C=C2
Compound: Kaempferol 3-rutinoside 7-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC3O)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: 1,7-Bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: O(C1=C(OC)C=C(C=C1OC)C=CC(=O)CC(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)C
Compound: N-[(E)-{[(Z)-2-amino-1,2-dicyanoethenyl]imino}methyl]phenylalanine
SMILES: N\C(C#N)=C(/N=C/NC(CC1=CC=CC=C1)C(O)=O)\C#N
Compound: 2-{5-amino-4-[cyano(imino)methyl]-1H-imidazol-1-yl}-3-phenylpropanoic acid
SMILES: NC1=C(N=CN1C(CC1=CC=CC=C1)C(O)=O)C(=N)C#N
Compound: 2-oxooctanoate
SMILES: CCCCCCC(=O)C([O-])=O
Compound: Noracymethadol
SMILES: O(C(C(CC(NC)C)(C1=CC=CC=C1)C2=CC=CC=C2)CC)C(=O)C
Compound: (2R)-3-(Phosphonooxy)-1,2-propanediyl bis(22-methyltetracosanoate)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: 3-[(19Z)-15,16-Dihydroxy-19-dotriaconten-1-yl]-5-methyl-2(5H)-furanone
SMILES: OC(CCCCCCCCCCCCCCC1=CC(OC1=O)C)C(O)CC/C=C\CCCCCCCCCCCC
Compound: Pentylbenzene
SMILES: C(CCC)CC1=CC=CC=C1
Compound: 1-STEAROYL-2-DOCOSAHEXANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: (2R)-3-(Phosphonooxy)-1,2-propanediyl ditetracosanoate
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Kaur-16-ene
SMILES: C123C(C4(C(CC1)C(CCC4)(C)C)C)CCC(C2)C(C3)=C
Compound: ACar 18:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC/C=C\CCCCCC
Compound: 2-Ethyl-4,5-dimethylthiazole
SMILES: S1C(=NC(=C1C)C)CC
Compound: ACar 18:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCC/C=C/C=C/CCCCC
Compound: TG(18:2(9Z,12Z)/20:0/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 3-Allylcyclohexene
SMILES: C1(CCCC=C1)CC=C
Compound: Emblicanin B
SMILES: O1[C@]2([C@@](OC(=O)C=3C(C=4C(C(OC2)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)(C=5OC(=O)C=6C(C=7C(C(OC5C1=O)=O)=CC(O)=C(O)C7O)=C(O)C(O)=C(O)C6)[H])[H]
Compound: ACar 10:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC/C=C/CCCCC
Compound: (3E,7Z)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
SMILES: C(/C(=C\CC/C(/C)=C/C=C)/C)CC=C(C)C
Compound: 3-[(17Z)-13,14-Dihydroxy-17-triaconten-1-yl]-5-methyl-2(5H)-furanone
SMILES: OC(CCCCCCCCCCCCC1=CC(OC1=O)C)C(O)CC/C=C\CCCCCCCCCCCC
Compound: (2S)-1-Hydroxy-3-[(11Z)-11-icosenoyloxy]-2-propanyl eicosanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)CO
Compound: 11-(3-Methyl-5-pentyl-2-furyl)undecanoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C=C1CCCCC)C
Compound: (2R)-2-(Palmitoyloxy)-3-(phosphonooxy)propyl stearate
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 3-(Phosphonooxy)-1,2-propanediyl dioctadecanoate
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
SMILES: N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O
Compound: Erythrinasinate A
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C/C1=CC(O)=C(OC)C=C1
Compound: (4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)/C=C/CCCCC
Compound: 5-Ethyl-3,8-dimethyl-1,7-dihydroazulene
SMILES: C1=2C(C(=CC1)C)=CC(=CCC2C)CC
Compound: 2-Oxononadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCCC)C(O)=O
Compound: (5E,9Z)-farnesyl acetone
SMILES: O=C(CC\C=C(\CC/C=C(\CCC=C(C)C)/C)/C)C
Compound: (2R)-1-(Docosanoyloxy)-3-(phosphonooxy)-2-propanyl tetracosanoate
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: (2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILES: O[C@@H]1[C@@H](C2N(C(CC2)C1)C)C(O)=O
Compound: (5Z,8Z)-1,5,8-Heptadecatriene
SMILES: C(CCC/C=C/C/C=C/CCC=C)CCCC
Compound: octadecatrienoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C=CC=CC=CCCCCCCCCCCC
Compound: (2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid
SMILES: O=C(N)[C@@H](NC=O)CCCCN
Compound: carbamoyl phosphate
SMILES: NC(=O)OP(O)(O)=O
Compound: 1-Methyl-4-[(8E)-10-methyl-6-methylene-8-undecen-2-yl]benzene
SMILES: C(CCCC(C/C=C/C(C)C)=C)(C1=CC=C(C=C1)C)C
Compound: ACar 26:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCC\C=C\CCCCCCCCCCCCCC
Compound: 8-Dotriacontenoic acid
SMILES: OC(=O)CCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCCCC
Compound: ACar 16:1
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC/C=C\CCCCCCCC
Compound: Etiracetam
SMILES: O=C1N(CCC1)C(CC)C(=O)N
Compound: Cholest-5-en-3beta-yl (11Z,14Z-eicosadienoate)
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 12,14-Nonacosanedione
SMILES: O=C(CCCCCCCCCCCCCCC)CC(=O)CCCCCCCCCCC
Compound: 1,2-Dioleoyl-3-stearoyl-rac-glycerol
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: ACar 24:0
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: ACar 20:4
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC
Compound: 3-Hydroxy-3'-oxo-beta,epsilon-carotene
SMILES: O[C@H]1CC(C(C(=C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(CC(=O)C=C2C)(C)C)\C)\C)(C)C
Compound: ACar 20:3
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: eicosadienoylcarnitine
SMILES: OC(C[N+](C)(C)C)(CC([O-])=O)C(=O)C=CC=CCCCCCCCCCCCCCCC
Compound: TG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[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\CCCCC
Compound: 2-Ammonio-3-disulfanylpropanoate
SMILES: S(S)CC(N)C(O)=O
Compound: SM(d14:0/28:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: 1-Eicosadienoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine
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)CCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(20:0/22:5)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(18:2/18:3)
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: SM(d14:0/27:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PE(18:1/20:5)
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\CCCCC)(OCCN)(O)=O
Compound: 11-deoxyprostaglandin E1
SMILES: O=C1[C@@H]([C@H](CC1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O)=O
Compound: PE(19:0/18:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Cholest-5-en-3-yl beta-D-glucopyranosiduronic acid
SMILES: O(C1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: alpha-Glucoheptitol
SMILES: OC(C(O)C(O)CO)C(O)C(O)CO
Compound: PE(17:0/18:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: 2-Hydroxy-N-(1,3,4-trihydroxy-2-octadecanyl)docosanamide
SMILES: OC(C(O)C(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCC
Compound: Watasenia luciferin
SMILES: OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1
Compound: 1,1'-[1,11-Undecanediylbis(oxy)]dibenzene
SMILES: O(CCCCCCCCCCCOC1=CC=CC=C1)C2=CC=CC=C2
Compound: PC(19:0/18:1)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: PC(24:1/20:4)
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)CCCCCCCCC/C=C\CCCCCCCCCC)([O-])=O
Compound: PE(19:0/22:5)
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: (2S)-3-Hydroxy-2-(octanoyloxy)propyl decanoate
SMILES: O([C@H](COC(=O)CCCCCCCCC)CO)C(=O)CCCCCCC
Compound: PE(22:0/20:4)
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: SM(d14:0/26:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PE(19:0/18:1)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(19:0/20:4)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: SM(d14:0/20:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid
SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
Compound: 1-Palmitoyl-2-hydroxy-sn-glycero-3-PE
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(18:0e/22:6)
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Khellactone, Cis-(-)-
SMILES: O1C([C@@H](O)[C@@H](O)C2=C1C=CC3=C2OC(=O)C=C3)(C)C
Compound: 4-Hydroxy-7-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILES: O1C=2C(OC1)=C(O)C(=CC2OC)C(O)=O
Compound: (3r,4s)-Tofacitinib
SMILES: O=C(N1C[C@H](N(C2=NC=NC=3NC=CC23)C)[C@H](CC1)C)CC#N
Compound: Olean-12-ene-3,16,22,28-tetrol
SMILES: O[C@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@@]5(C(CC4)C([C@@H](O)CC5)(C)C)C)(CC3)[H])C)(C1)C)(CC(C[C@@H]2O)(C)C)[H])CO
Compound: SM(d14:0/22:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: 4-ethylphenylsulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=C(CC)C=C1
Compound: SM(d14:0/24:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: Carboxylic acid celecoxib
SMILES: S(=O)(=O)(N)C1=CC=C(N2N=C(C=C2C3=CC=C(C=C3)C(O)=O)C(F)(F)F)C=C1
Compound: CTP
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: PC(19:0/18:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: PE(19:1/18:2)
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PI(17:0/20:4)
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\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: PE(19:0/20:3)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(14:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: benzylpenicilloyl-butylamine(1-)
SMILES: [H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC
Compound: cis-3-hexenylacetate
SMILES: [O-]C(=O)CCC/C=C\CC
Compound: 2(5H)-Furanone,5-ethyl
SMILES: O1C(CC)C=CC1=O
Compound: 3-methyl-3-heptanol
SMILES: OC(CCCC)(CC)C
Compound: cis-3-hexenyl butyrate
SMILES: O(CC/C=C\CC)C(=O)CCC
Compound: 2'-hydroxyformononetin
SMILES: COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O
Compound: dihydroactinidiolide
SMILES: O1C2(C(C(CCC2)(C)C)=CC1=O)C
Compound: (5Z)-5-octenoic acid
SMILES: CC\C=C/CCCC(O)=O
Compound: isodomoic acid A
SMILES: C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
Compound: setiptiline(1+)
SMILES: C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1
Compound: benzylpenicilloyl-butylamine sodium
SMILES: [Na+].[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC
Compound: setiptiline maleate
SMILES: OC(=O)\C=C/C(O)=O.CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1
Compound: dizocilpine(1+)
SMILES: [H][C@]12CC3=C(C=CC=C3)[C@](C)([NH2+]1)C1=C2C=CC=C1
Compound: dizocilpine maleate
SMILES: OC(=O)\C=C/C(O)=O.[H][C@]12CC3=C(C=CC=C3)[C@](C)(N1)C1=C2C=CC=C1
Compound: iron tetraphenylporphyrin
SMILES: C1=CC2=C(C3=[N]4C(C=C3)=C(C3=CC=C5N3[Fe]43N2C1=C(C1=[N]3C(C=C1)=C5C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
Compound: 5-hydroxybenzimidazolylcob(I)amide
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: cis-3-hexene
SMILES: CC\C=C/CC