MonarchInit/C3PO huggingface dataset:
Compound: GSK1016790A
SMILES: C=1C2=C(C=CC1)SC(=C2)C(=O)N[C@@H](CC(C)C)C(=O)N3CCN(CC3)C(=O)[C@H](CO)NS(C=4C=CC(=CC4Cl)Cl)(=O)=O
Compound: sn-1,2-diricinolein
SMILES: OC[C@H](OC(CCCCCCC/C=C\C[C@H](CCCCCC)O)=O)COC(CCCCCCC\C=C\C[C@@H](O)CCCCCC)=O
Compound: 1,2-dihexanoyl-sn-glycerol
SMILES: O(C(=O)CCCCC)[C@@H](CO)COC(=O)CCCCC
Compound: 1,2-dihexanoyl-3-oleoyl-sn-glycerol
SMILES: C(OC(CCCCC)=O)[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC)=O
Compound: 6-methylthioguanine
SMILES: C12=C(N=C(N=C1SC)N)NC=N2
Compound: GDP-6-deoxy-alpha-D-altrose
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](O)[C@H](O4)C)O)O)(O)=O)(O)=O)[C@H]([C@H]3O)O
Compound: 3-acetamido-4-hydroxybenzoate
SMILES: C1(=CC=C(C=C1NC(C)=O)C([O-])=O)O
Compound: 3-acetylamino-4-hydroxybenzaldehyde(1-)
SMILES: C1(=CC=C(C=C1NC(C)=O)C([H])=O)[O-]
Compound: bromfenac sodium salt
SMILES: [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1
Compound: diethylphosphate(1-)
SMILES: O(P(=O)([O-])OCC)CC
Compound: N-Ethyl-N-methyl-1,2-ethanediamine
SMILES: CCN(C)CCN
Compound: delta-cadinene
SMILES: CC(C)C1CCC(C)=C2CCC(C)=CC12
Compound: 2-Ethyl-N-(2-ethylhexyl)-N-methyl-1-hexanamine
SMILES: C(C(CCCC)CC)N(C)CC(CCCC)CC
Compound: 2-Hexyl-1-octanol
SMILES: CCCCCCC(CCCCCC)CO
Compound: 5-cyclohexylmethyl-2-Pyrrolidinone
SMILES: C1CCC(CC1)CC2CCC(=N2)O
Compound: 4,7-dimethylundecane
SMILES: CCCCC(C)CCC(C)CCC
Compound: alpha-adenosine
SMILES: C([C@@]1([H])[C@@]([H])([C@@]([H])([C@]([H])(N2C=NC3=C(N)N=CN=C32)O1)O)O)O
Compound: alanylalanine
SMILES: CC(N)C(=O)NC(C)C(O)=O
Compound: Benzimidazo[2,1-a]isoquinoline
SMILES: C1=CC=C2C(=C1)C=CN3C4=CC=CC=C4N=C23
Compound: onalespib
SMILES: C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C
Compound: 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(O)O)CO/C=C\CCCCCCCCCCCCCCCC
Compound: 3,5-dimethoxy-1,6-dihydroxyxanthone
SMILES: COc1cc(O)c2c(c1)oc1c(OC)c(O)ccc1c2=O
Compound: 3-acetamido-4-hydroxybenzoic acid
SMILES: C1(=CC=C(C=C1NC(C)=O)C(O)=O)O
Compound: tetrahydrosulfopterin
SMILES: C=12C(NC(=NC1NCC(N2)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O)N)=O
Compound: 5,10-methylenetetrahydrosulfopterin
SMILES: N12C3=C(NCC1CN(C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C2)N=C(NC3=O)N
Compound: 4'-hydroxyechinenone
SMILES: C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)O)(C)C)\C)\C)/C)/C
Compound: 1,4,13-trioxa-7,10,16,19-tetraazacycloheneicosane-6,9,17,20-tetrone
SMILES: O1CCOCC(NCC(NCCOCCNC(CNC(C1)=O)=O)=O)=O
Compound: (8Z,11Z)-urushiol III
SMILES: C1=CC=C(C(O)=C1O)CCCCCCC/C=C\C/C=C\CCC
Compound: L,L-homocystine zwitterion
SMILES: C([C@H](CCSSCC[C@@H](C(=O)[O-])[NH3+])[NH3+])([O-])=O
Compound: cisatracurium
SMILES: C=12[C@H]([N@+](CCC1C=C(OC)C(=C2)OC)(CCC(OCCCCCOC(CC[N@@+]3([C@@H](C4=C(C=C(OC)C(=C4)OC)CC3)CC5=CC(=C(OC)C=C5)OC)C)=O)=O)C)CC6=CC(=C(OC)C=C6)OC
Compound: 5-chlorocarbonyl-4-hydroxy-penta-2,4-dienoate
SMILES: O=C(C=C(C=CC([O-])=O)O)Cl
Compound: secnidazole
SMILES: CC(O)CN1C(C)=NC=C1[N+]([O-])=O
Compound: dialurate
SMILES: N1C(NC([C-](C1=O)O)=O)=O
Compound: methyl 4-nitrobenzyl carbonate
SMILES: C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O
Compound: 4-nitrobenzyl hydrogen ethylphosphonate
SMILES: C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O
Compound: 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate
SMILES: C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O
Compound: 3-oxochol-4,6-dien-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: dihydro-4-coumaroyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC=4C=CC(=CC4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: dihydroferuloyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC=4C=CC(=C(C4)OC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: rhizobitoxine(1+)
SMILES: OCC(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+]
Compound: dihydrorhizobitoxine
SMILES: OCC(COCC[C@@H](C(=O)[O-])[NH3+])[NH3+]
Compound: 6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid
SMILES: C=1(C=CC(=CC1)[N+]([O-])=O)COP(CCCCCC(O)=O)(=O)O
Compound: tetrachlorantraniliprole
SMILES: N1(N=C(C=C1C(NC=2C(=CC(=CC2C(=O)NC)Cl)Cl)=O)Br)C=3N=CC(=CC3Cl)Cl
Compound: 2,2'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane}
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C(O)=O)OCCSSCCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(O)=O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O)NC(C)=O)O)O)O)O)O)O
Compound: (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate
SMILES: O=C([O-])[C@@H]([N+]#[C-])CC=1C=CC(=CC1)O
Compound: (2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoate
SMILES: O=C([O-])/C(/[N+]#[C-])=C\C=1C=CC(=CC1)O
Compound: paerucumarin
SMILES: O1C(=O)C([N+]#[C-])=CC2=C1C=C(C(=C2)O)O
Compound: 4-[(E)-2-isocyanoethenyl]phenol
SMILES: C(\[N+]#[C-])=C/C1=CC=C(C=C1)O
Compound: rhabduscin
SMILES: C(\[N+]#[C-])=C/C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)NC(C)=O)O)O
Compound: (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate
SMILES: C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+]#[C-]
Compound: 18-hydroxyjacobine
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@]([C@@H](C2)C)(CO)O)=O)CC3)[H])=O
Compound: 3-[(E)-2-isocyanovinyl]indole
SMILES: C1(=CNC=2C1=CC=CC2)\C=C\[N+]#[C-]
Compound: 16alpha-hydroxy-beta-amyrin
SMILES: [C@@]12(C([C@@]3(CC(CC[C@@]3([C@@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C
Compound: 6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane}
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@H]4[C@@H]3O[C@](OC4)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]5[C@@H]([C@H]([C@H]6O[C@](OC[C@H]6O5)(C)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)N)O)NC(C)=O)O[C@H]9[C@@H]([C@H]([C@@](O9)([C@@H](CO)O)[H])O)O)NC(=O)C)O)O)NC(=O)C)O[C@H]%10[C@@H]([C@H]([C@@](O%10)([C@@H](CO)O)[H])O)O
Compound: 2,2'-dithiobis{1-[alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane}
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(O)=O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)C(O)=O)OCCSSCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(O)=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O
Compound: 2,4-diacetylphloroglucinol(1-)
SMILES: C1(=CC([O-])=C(C(=C1C(C)=O)O)C(=O)C)O
Compound: 6,6'-dithiodi[1-(alpha-D-galacturonosyloxy)hexane]
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)C(O)=O)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(O)=O)O)O)O)O
Compound: 6,6'-dithiodi[1-(2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy)hexane]
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)CCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(C)=O
Compound: 6,6'-dithiodi{1-[4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane}
SMILES: O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@H]4O[C@](OC[C@H]4O3)(C)C(=O)O)O)O)O
Compound: 1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylsphinganine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: cheilanthifoline
SMILES: O1C=2C=3CN4C(CC3C=CC2OC1)C=5C(CC4)=CC(O)=C(OC)C5
Compound: tetrahydrocolumbamine
SMILES: O(C=1C=2CN3C(CC2C=CC1OC)C=4C(CC3)=CC(OC)=C(O)C4)C
Compound: dihydrochelerythrine
SMILES: O1C=2C=C3C=4N(CC5=C(C4C=CC3=CC2OC1)C=CC(OC)=C5OC)C
Compound: N-methylcheilanthifoline
SMILES: O1C=2C=3C[N+]4(C(CC3C=CC2OC1)C=5C(CC4)=CC(O)=C(OC)C5)C
Compound: N-methyl-N-pentylnitrosamine
SMILES: N(N=O)(CCCCC)C
Compound: 4',4'-dihydroxyechinenone
SMILES: C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)(O)O)(C)C)\C)\C)/C)/C
Compound: 4-hydroxy-all-trans-beta-carotene
SMILES: C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
Compound: 4,4-dihydroxy-all-trans-beta-carotene
SMILES: C1(=C(C(CCC1(C)C)(O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
Compound: alpha-D-Ribose 5-phosphate(2-)
SMILES: O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: cis-11,12-methyleneoctadecanoic acid
SMILES: CCCCCCC1C[C@H]1CCCCCCCCCC(=O)O
Compound: cis-11,12-methyleneoctadecanoate
SMILES: CCCCCCC1C[C@H]1CCCCCCCCCC([O-])=O
Compound: cis-11,12-methyleneoctadecanoyl-CoA
SMILES: CCCCCCC1C[C@H]1CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34
Compound: cis-11,12-methyleneoctadecanoyl-CoA(4-)
SMILES: CCCCCCC1C[C@H]1CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34
Compound: cis-11,12-methyleneoctadecanoyl-carnitine
SMILES: CCCCCCC1C[C@H]1CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: cis-9,10-methylenehexadecanoic acid
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O
Compound: cis-9,10-methylenehexadecanoate
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCC([O-])=O
Compound: cis-9,10-methylenehexadecanoyl-CoA
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34
Compound: cis-9,10-methylenehexadecanoyl-CoA(4-)
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34
Compound: cis-9,10-methylenehexadecanoyl carnitine
SMILES: CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 20-hydroxyicosanoate
SMILES: C(CCCCCCCCCCCCCCO)CCCCC([O-])=O
Compound: 19-hydroxyicosanoic acid
SMILES: C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O
Compound: 19-hydroxyicosanoate
SMILES: C(CCCCCCCCCCCCCCC([O-])=O)CCC(C)O
Compound: 21-hydroxyhenicosanoate
SMILES: C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO
Compound: 20-hydroxyhenicosanoic acid
SMILES: OC(C)CCCCCCCCCCCCCCCCCCC(=O)O
Compound: 20-hydroxyhenicosanoate
SMILES: OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]
Compound: 3-Phosphoadenylylselenate(4-)
SMILES: [H][C@]1(COP([O-])(=O)O[Se]([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
Compound: 3-sulfinatopyruvate(2-)
SMILES: [O-]C(C(CS(=O)[O-])=O)=O
Compound: WAY-316606
SMILES: C1(=CC=CC=C1)S(C=2C=C(S(NC3CCNCC3)(=O)=O)C(=CC2)C(F)(F)F)(=O)=O
Compound: clarinoside
SMILES: C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Compound: (S)-3-hydroxyhexacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23
Compound: 3-mercaptolactate
SMILES: C([C@H](CS)O)(=O)[O-]
Compound: 3-mercaptolactic acid-cysteine disulfide
SMILES: N[C@@H](CSSCC(O)C(O)=O)C(O)=O
Compound: 3-mercaptolactate-cysteine disulfide
SMILES: [NH3+][C@@H](CSSCC(O)C([O-])=O)C([O-])=O
Compound: 4-Imidazolone-5-propanoate(1-)
SMILES: [O-]C(=O)CCC1NC=NC1=O
Compound: Adenylylselenate(2-)
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
Compound: betanidin quinone(2-)
SMILES: [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1/C=C/C3=CC(=[NH+][C@@H](C3)C([O-])=O)C([O-])=O
Compound: Cinnavalininate(2-)
SMILES: NC1=C(C([O-])=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C([O-])=O
Compound: dihomo-gamma-linolenyl carnitine
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: isopentadecanoyl carnitine
SMILES: CC(C)CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: isoheptadecanoyl carnitine
SMILES: CC(C)CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 7-methyloctanoyl carnitine
SMILES: CC(C)CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 7-methyloctanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 7-methyloctanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Formylisoglutamine(1-)
SMILES: NC(=O)C(CCC([O-])=O)NC=O
Compound: gamma-glutamyl-beta-cyanoalanine(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CC#N)C([O-])=O)C([O-])=O
Compound: Glu-Gly-Phe
SMILES: N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
Compound: hypotaurine(1-)
SMILES: NCCS([O-])=O
Compound: Lys-Tyr-Glu
SMILES: [C@@H](N)(C(=O)N[C@@H](CC=1C=CC(=CC1)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCCCN
Compound: Met-Ala-Met
SMILES: [C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC
Compound: pentaglutamyl folate
SMILES: NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1
Compound: pentaglutamyl folate(6-)
SMILES: NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)=CN=C2N1
Compound: D-5-phenylhydantoin
SMILES: [C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2
Compound: Rhodoquinone-9
SMILES: COC1=C(N)C(=O)C(C)=C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O
Compound: Rhodoquinonol-9
SMILES: COC1=C(O)C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=C(C)C(O)=C1N
Compound: tetracosanoyl carnitine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: Tetrahydrobiopterin-4a-carbinolamine
SMILES: [H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O
Compound: Timnodonyl carnitine
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: N-carbamoyl-D-phenylglycine(1-)
SMILES: NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O
Compound: 6-methylquinoline
SMILES: CC1=CC=C2N=CC=CC2=C1
Compound: N-(carbomethoxyacetyl)-4-S-chlorotryptophan
SMILES: COC(C/C(=N/C(CC1=CNC2=CC=CC(=C12)Cl)C(=O)O)/O)=O
Compound: Cinchonain Id 7-glucoside
SMILES: O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO
Compound: Safflomin C
SMILES: C1=CC(=CC=C1C(C=2C(=C(C(C(C2O)(O)C3C(C(C(C(O3)CO)O)O)O)=O)C(=O)/C=C/C4=CC=C(C=C4)O)O)CC(=O)O)O
Compound: 2-O-acetyl-trans-coutaric acid
SMILES: O(C(C(OC(=O)C)C(O)=O)C(O)=O)C(=O)/C=C/C1=CC=C(O)C=C1
Compound: 4',6'-dihydroxy-2'-methoxyacetophenone 6'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=C(OC)C=C(O)C2)C(=O)C)CO
Compound: ascorbyl palmitate
SMILES: O1[C@@](C(O)=C(O)C1=O)([C@@H](O)COC(=O)CCCCCCCCCCCCCCC)[H]
Compound: Viscutin 1
SMILES: O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)C1
Compound: 6-desmethoxyhormothamnione triacetate
SMILES: C12=C(C(=CC(=C2C(C(=C(O1)/C=C/C=3C=C(C=C(C3)OC(C)=O)OC(C)=O)C)=O)OC(C)=O)OC)OC
Compound: 6-desmethoxyhormothamnione
SMILES: C12=C(C(=CC(=C2C(C(=C(O1)/C=C/C=3C=C(C=C(C3)O)O)C)=O)O)OC)OC
Compound: epicatechin 5-O-beta-D-glucopyranoside-3-benzoate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC3C=C(O)C2)C5=CC(O)=C(O)C=C5)CO
Compound: 1,3,6,8-tetraazatricyclo[4,4,1,1(3,8)]dodecane
SMILES: N12CN3CN(CN(C1)CC3)CC2
Compound: Ins3P-(3P->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3O[C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)COP(O[C@H]5[C@H]([C@H]([C@@H]([C@H]([C@@H]5O)O)O)O)O)(=O)O)O)CO
Compound: osas#1
SMILES: [H]C(C)(CCCCC(O)=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: osas#10
SMILES: [H]C(C)(CCCCCCC(O)=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: osas#9
SMILES: [H]C(C)(CCC(O)=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: osas#1(1-)
SMILES: [H]C(C)(CCCCC([O-])=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: osas#10(1-)
SMILES: [H]C(C)(CCCCCCC([O-])=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: osas#9(1-)
SMILES: [H]C(C)(CCC([O-])=O)O[C@]1([H])OC([H])(C)[C@@]([H])(CC1([H])O)OC(=O)CCC(=O)NC[C@]([H])(O)C2=CC=C(O)C=C2
Compound: hbas#3(1-)
SMILES: C[C@H](CCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C2=CC=C(O)C=C2
Compound: icas#1(1-)
SMILES: C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2
Compound: icas#10(1-)
SMILES: C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2
Compound: icas#3(1-)
SMILES: C[C@H](CCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C2=CNC3=CC=CC=C23
Compound: icas#7(1-)
SMILES: C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C2=CNC3=CC=CC=C23
Compound: icas#9(1-)
SMILES: C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2
Compound: mbas#10(1-)
SMILES: C/C=C(\C)/C(=O)OC1CC(O)C(OC(C)CCCCCCC([O-])=O)OC1C
Compound: mbas#3(1-)
SMILES: C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C([O-])=O)O[C@H]1C
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]2OC([C@H]([C@@H]2O)O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO
Compound: alpha-aminopropiononitrile(1+)
SMILES: C(#N)C(C)[NH3+]
Compound: beta-D-glucosamine(1+)
SMILES: [C@H]1(O)[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1[NH3+]
Compound: (8Z,11Z,14Z,17Z)-icosatetraenoyl-carnitine
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Compound: alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO
Compound: alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO
Compound: alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO
Compound: alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO
Compound: L-lysyl levuloglandin E2 adduct
SMILES: N1(C(C(C/C=C\CCCC(=O)O)=C(C1=O)\C=C\[C@H](CCCCC)O)C)CCCC[C@@H](C(=O)O)N
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO
Compound: alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO
Compound: alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Compound: alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)]-alpha-D-Manp-(1->6)-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
Compound: alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)O)O)O)O)O)O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO)C[C@H]6O[C@@H]([C@H]([C@@H]6O)O)OC[C@H]7O[C@@H]([C@H]([C@@H]7O)O)OC[C@H]8OC([C@H]([C@@H]8O)O)O
Compound: alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO)C[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)OC[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)OC[C@H]%16OC([C@H]([C@@H]%16O)O)O
Compound: alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-{alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O)CO)C[C@H]%16O[C@@H]([C@H]([C@@H]%16O)O)OC[C@H]%17O[C@@H]([C@H]([C@@H]%17O)O)OC[C@H]%18OC([C@H]([C@@H]%18O)O)O
Compound: N-benzylhexadecanamide
SMILES: C1(CNC(CCCCCCCCCCCCCCC)=O)=CC=CC=C1
Compound: (E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3)CO
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf
SMILES: O([C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO[C@H]%13O[C@@H]([C@H]([C@@H]%13O)O)CO[C@H]%14O[C@@H]([C@H]([C@@H]%14O)O)CO[C@H]%15O[C@@H]([C@H]([C@@H]%15O)O[C@H]%16O[C@@H]([C@H]([C@@H]%16O[C@@H]%17O[C@@H]([C@H]([C@@H]%17O)O)CO)O)CO)CO[C@H]%18O[C@@H]([C@H]([C@@H]%18O[C@@H]%19O[C@@H]([C@H]([C@@H]%19O)O)CO)O)CO)C[C@H]%20O[C@@H]([C@H]([C@@H]%20O)O)OC[C@H]%21O[C@@H]([C@H]([C@@H]%21O)O)OC[C@H]%22OC([C@H]([C@@H]%22O)O)O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO
Compound: methdilazine hydrochloride
SMILES: C1=CC=C2C(=C1)SC=3C(N2CC4CN(CC4)C)=CC=CC3.Cl
Compound: dTDP-D-galactose
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: PC(17:0/17:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: TG(17:0/17:0/17:0)
SMILES: C([C@@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCC)[H])OC(CCCCCCCCCCCCCCCC)=O
Compound: N-hydroxy-L-pipecolic acid
SMILES: N1([C@@H](CCCC1)C(=O)O)O
Compound: SKLB-677
SMILES: C=1C(=CC=C(C1F)OC2=C3C(=NC=N2)NN=C3)NC(NC4=NOC(=C4)C(C)(C)C)=O
Compound: N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine hydrochloride
SMILES: O(C=1C=C(CCN(CCC)CCC)C=CC1OC)CCC2=CC=CC=C2.[H]Cl
Compound: 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILES: O1C(CCN2CCN(CC2)C3=CC=C(OC)C=C3)C4=C(CC1)C=C(C=C4)C(=O)NC
Compound: 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.HCl
SMILES: O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C.Cl
Compound: GANT61
SMILES: C1(=CC=CC=C1CN2C(N(CCC2)CC=3C(=CC=CC3)N(C)C)C=4C=CN=CC4)N(C)C
Compound: cardionogen-1
SMILES: S1C=2N(N=C1C3CCCCC3)C(=NN2)C=4OC=CC4
Compound: HS_dp08_0004
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HS_dp08_0003
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HS_dp08_0002
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HS_dp08_0001
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: PC(19:0/19:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PE(15:0/15:0)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: TG(15:0/15:0/15:0)
SMILES: C([C@@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)[H])OC(CCCCCCCCCCCCCC)=O
Compound: 10S,17S-DiHDoHE
SMILES: C(O)(=O)CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O
Compound: 11beta-13,14-dihydro-15-keto-PGF2alpha
SMILES: [C@H]1([C@H]([C@H](C[C@@H]1O)O)C/C=C\CCCC(O)=O)CCC(CCCCC)=O
Compound: 11beta-PGE2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 5-iPF2alpha-VI
SMILES: C(O)(=O)CCCC(/C=C/[C@H]1[C@H]([C@@H](C[C@@H]1O)O)C/C=C\CCCCC)O
Compound: 5S-HEPE
SMILES: C(=C\C=C\[C@H](CCCC(O)=O)O)\C/C=C\C/C=C\C/C=C\CC
Compound: LY-310762 hydrochloride
SMILES: FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1.Cl
Compound: 1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea
SMILES: S1N=C(C=C1NC(=O)NC2=CC3=C(N(C=C3)C)C=C2)C
Compound: LY-310762
SMILES: FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1
Compound: LY-310762(1+)
SMILES: FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1
Compound: 6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide;dihydrochloride
SMILES: ClC1=CC=2N(CCC2C=C1C)C(=O)NC=3C=CC(OC4=C(N=CC=C4)C)=NC3[H].Cl[H].Cl[H]
Compound: GJ14
SMILES: C=1C=C(C=CC1)C(C=2C=CC=CC2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C=3C=CC=CC3)C(=O)N
Compound: RF9
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(N)=O)[C@@H](NC(=O)C23CC4CC(C2)CC(C3)C4)CCCNC(=N)N
Compound: tetra-trans,hexa-cis-undecaprenyl diphosphate(3-)
SMILES: C(/C=C(/CC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)\C)C\C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(OP(=O)([O-])[O-])([O-])=O)/C)/C)/C)/C)/C)\C
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO
Compound: 4-nitrophenyl sulfate
SMILES: C1=C(C=CC(=C1)[N+](=O)[O-])OS([O-])(=O)=O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf
SMILES: [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)]-Ins
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O
Compound: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)O)O)O)O
Compound: (1-Ribosylimidazole)-4-acetate
SMILES: O1[C@@H](N2C=C(N=C2)CC(=O)O)[C@H](O)[C@H](O)[C@H]1CO
Compound: 12-epi-fischerindole G
SMILES: C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@]([C@@H](C[C@@]4(C3(C)C)[H])Cl)(C)C=C)[N+]#[C-])[H]
Compound: 4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
SMILES: [C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H]
Compound: alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-)
SMILES: [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-]
Compound: alpha-D-GalpA-(1->4)-D-GalpA
SMILES: [C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O
Compound: cob(II)inamide
SMILES: C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-2]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C
Compound: cyclooctat-9-en-5,7-diol
SMILES: [H][C@@]1(C)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O
Compound: 2,3,6-trichloro-4-hydroxyphenolate
SMILES: C=1(C(=C(C=C(C1Cl)O)Cl)[O-])Cl
Compound: 2,6-dichloro-4-hydroxyphenolate
SMILES: C=1(C(=CC(=CC1Cl)O)Cl)[O-]
Compound: d4-trimethyl silyl propionic acid
SMILES: C[Si](C(C(C(O)=O)([2H])[2H])([2H])[2H])(C)C
Compound: pilocarpine hydrochloride
SMILES: C(C=1N(C=NC1)C)[C@@H]2[C@@H](C(=O)OC2)CC.Cl
Compound: N-phenylacetylphenylalanine
SMILES: OC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)CC2=CC=CC=C2
Compound: ethyl 2-hydroxyisovalerate
SMILES: CCOC(C(C(C)C)O)=O
Compound: 16,16-dimethylprostaglandin E2
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](C(CCCC)(C)C)O
Compound: (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate
SMILES: [O-]C(/C=C\C(\N)=C/C(C([O-])=O)=O)=O
Compound: nocamycin E(2-)
SMILES: [C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C([O-])=O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]
Compound: nocamycin I(1-)
SMILES: [C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]
Compound: deamido-NAD zwitterion
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O
Compound: 1,6-didemethyltoxoflavin
SMILES: N1=CN=C2C(=N1)NC(NC2=O)=O
Compound: tetramic acid
SMILES: C1C(NC=C1O)=O
Compound: (2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal
SMILES: C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O
Compound: validoxylamine B(1+)
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O
Compound: 2-O-[alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl]-D-glycerate
SMILES: [C@@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@H](CO)C([O-])=O)CO[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: validoxylamine B
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O
Compound: 2-O-[6-O-octanoyl-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl]-D-glycerate
SMILES: [C@@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@H](CO)C([O-])=O)CO[C@@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)COC(CCCCCCC)=O)O
Compound: (S)-2,5,5-trimethylthiazolidine-4-carboxylic acid
SMILES: CC1N[C@@H](C(O)=O)C(C)(C)S1
Compound: dodecyl dodecanoate
SMILES: C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O
Compound: diodone
SMILES: C1(=CN(C=C(C1=O)I)CC(=O)O)I
Compound: rubimaillin
SMILES: C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C
Compound: orthosulfamuron
SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1
Compound: UDP-4-dehydro-beta-L-rhamnose
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@@H](C([C@@H](O3)C)=O)O)O)(=O)[O-])(=O)[O-]
Compound: fazarabine
SMILES: [C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N
Compound: (1S)-1-phenylethanaminium
SMILES: C1=CC=CC=C1[C@H](C)[NH3+]
Compound: (S)-N-acetyl-1-phenylethylamine
SMILES: C1=CC=CC=C1[C@H](C)NC(C)=O
Compound: (R)-N-acetyl-1-phenylethylamine
SMILES: C1=CC=CC=C1[C@@H](C)NC(C)=O
Compound: (1R)-1-phenylethanaminium
SMILES: C1=CC=CC=C1[C@@H](C)[NH3+]
Compound: fluctuadin
SMILES: [C@]12(CCC=C([C@H]([C@@H]([C@]3([C@@]([C@]1(O2)[H])(OC(C3=C)=O)[H])[H])OC(C(C)=C)=O)OC(=O)C)C(OC)=O)C
Compound: longipilin acetate
SMILES: [C@]12(CCC=C([C@H]([C@@H]([C@]3([C@@]([C@]1(O2)[H])(OC(C3=C)=O)[H])[H])OC(/C(/C)=C\C)=O)OC(=O)C)C(OC)=O)C
Compound: polymatin B
SMILES: C=1(CCC=C([C@H]([C@@H]([C@]2([C@@](C1)(OC(C2=C)=O)[H])[H])OC(/C(/C)=C\C)=O)OC(=O)C)C(OC)=O)C
Compound: grandiflorenic acid
SMILES: OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)CC3)(CCC1)C)[H])C
Compound: quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
SMILES: O(C1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC2=C1)C4=CC=C(O)C(O)=C4)C5C(C(C(C(CO)O5)O)O)O
Compound: 2,5-dicaffeoylaltraric acid
SMILES: O[C@@H]([C@@H](O)[C@@](O)(C(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)[C@@](O)(C(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O
Compound: 3,5-dicaffeoylaltraric acid
SMILES: O[C@]([C@H](O)[C@@](O)(C(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)([C@H](O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: quercetin-3-O-arabinoside
SMILES: O1[C@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@@H](O)[C@H](O)[C@H](O)C1
Compound: 4,5-di-O-caffeoylquinic acid
SMILES: O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
Compound: quercetin-3-O-(6''-O-caffeoyl)-galactoside
SMILES: C=1C=2OC(=C(C(C2C(O)=CC1O)=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)COC(/C=C/C4=CC(=C(C=C4)O)O)=O)C=5C=C(C(=CC5)O)O
Compound: alpha-methyl-L-phenylalanine
SMILES: C([C@](CC1=CC=CC=C1)(N)C)(=O)O
Compound: 2,4,5-tricaffeoylaltraric acid
SMILES: O[C@@]([C@@H](O)[C@@](O)(C(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)([C@@](O)(C(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
Compound: 8,8"-methylene-bisquercetin
SMILES: C12=C(C(=CC(=C2C(C(=C(O1)C=3C=CC(=C(C3)O)O)O)=O)O)O)CC=4C5=C(C(=CC4O)O)C(C(=C(O5)C=6C=CC(=C(C6)O)O)O)=O
Compound: ent-12-oxo-kaura-9(11),16-dien-18-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)C(C3)=O)(CCC1)C)[H])C
Compound: 3-methoxy-alpha-methyl-L-tyrosine
SMILES: C1=C(O)C(=CC(C[C@](C(=O)O)(C)N)=C1)OC
Compound: ent-12-hydroxy-kaura-9(11),16-dien-18-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@](C=3[C@@]4(CC2)C[C@H](C(C4)=C)[C@@H](C3)O)(CCC1)C)[H])C
Compound: grandiflorolic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H](C([C@@H]4O)=C)CC3)[H])(CCC1)C)[H])C
Compound: alpha-methylnoradrenaline
SMILES: [C@@H]([C@@H](N)C)(O)C1=CC(O)=C(C=C1)O
Compound: ent-15alpha-acetoxy-kaur-16-en-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H](C([C@@H]4OC(=O)C)=C)CC3)[H])(CCC1)C)[H])C
Compound: ent-16alpha-hydroxy-kauran-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H]([C@](C4)(C)O)CC3)[H])(CCC1)C)[H])C
Compound: ent-15-O-iso-valeroxy-kaur-16-en-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H](C([C@@H]4OC(CC(C)C)=O)=C)CC3)[H])(CCC1)C)[H])C
Compound: ent-15-O-iso-butiroxy-kaur-16-en-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H](C([C@@H]4OC(C(C)C)=O)=C)CC3)[H])(CCC1)C)[H])C
Compound: ent-15-O-senecioxy-kaur-16-en-19-oic acid
SMILES: OC(=O)[C@]1([C@@]2([C@]([C@]3([C@@]4(CC2)C[C@H](C([C@@H]4OC(C=C(C)C)=O)=C)CC3)[H])(CCC1)C)[H])C
Compound: metyltetraprole
SMILES: N1(N=NN(C1=O)C)C=2C(=C(C=CC2)C)COC3=NN(C=C3)C=4C=CC(=CC4)Cl
Compound: ronidazole
SMILES: C=1(N(C(=NC1)COC(=O)N)C)[N+]([O-])=O
Compound: dimetridazole
SMILES: C=1(N(C(=NC1)C)C)[N+]([O-])=O
Compound: 17beta-hydroxy-5-androsten-3-one
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C
Compound: (methylsulfanyl)acetaldehyde
SMILES: [H]C(CSC)=O
Compound: N-(1-phenylethyl)acetamide
SMILES: C1=CC=CC=C1C(C)NC(C)=O
Compound: (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid
SMILES: OC(/C=C\C(\N)=C/C(C(O)=O)=O)=O
Compound: nocamycin E
SMILES: [C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]
Compound: diafenthiuron-S-oxide
SMILES: O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C
Compound: alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-D-Glc-(1->3)-[LD-Hep-(1->7)]-alpha-LD-Hep4P-(1->3)-alpha-LD-Hep4PPEtN-(1->5)-alpha-D-Kdo
SMILES: [C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O
Compound: di-(N-succinimidyl) adipate
SMILES: N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O
Compound: cholestane-3,7,12,25-tetrol-3-glucuronide
SMILES: O[C@H]1[C@]2(C(C3C([C@@]4(C(C[C@@H]3O)CC(O[C@@H]5O[C@@H]([C@@H](O)[C@@H](O)[C@H]5O)C(O)=O)CC4)C)C1)CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])C
Compound: (E)-hex-2-en-1-ol
SMILES: C(C/C=C/CO)C
Compound: (E)-hex-2-enyl acetate
SMILES: C(C/C=C/COC(C)=O)C
Compound: neryl acetate
SMILES: C(=C\COC(C)=O)(\CCC=C(C)C)/C
Compound: (R)-3-hydroxyisobutyrate
SMILES: [C@H](C([O-])=O)(CO)C
Compound: (R)-methylmalonate semialdehyde
SMILES: [C@H](C([O-])=O)(C=O)C
Compound: isoxaflutole
SMILES: CS(C=1C=C(C=CC1C(C=2C=NOC2C3CC3)=O)C(F)(F)F)(=O)=O
Compound: 2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione
SMILES: C=1(C=CC(=CC1S(C)(=O)=O)C(F)(F)F)C(C(C(C2CC2)=O)C#N)=O
Compound: D-apiofuranose
SMILES: O1C[C@]([C@H](C1O)O)(O)CO
Compound: D-apionolactone
SMILES: O1C[C@]([C@H](C1=O)O)(O)CO
Compound: 3,5-dimethoxytoluene
SMILES: C1(=CC(=CC(=C1)OC)C)OC
Compound: germacrene D-4-ol
SMILES: C1CC=C(CCC(C=CC1(O)C)C(C)C)C
Compound: methyl {[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidenetetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate
SMILES: N12CCCCN1C(N(C2=S)C=3C(=CC(=C(C3)SCC(=O)OC)Cl)F)=O