MonarchInit/C3PO huggingface dataset:
Compound: I25
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O
Compound: 5-(hydroxymethyl)cytosine
SMILES: Nc1nc(=O)[nH]cc1CO
Compound: 5-carboxycytosine
SMILES: Nc1nc(=O)[nH]cc1C(O)=O
Compound: 5-formylcytosine
SMILES: Nc1nc(=O)[nH]cc1C=O
Compound: pikromycin(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: narbomycin(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: 5-O-beta-D-mycaminosyltylactone(1+)
SMILES: CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C
Compound: 5-O-beta-D-mycaminosyl-20-oxotylonolide(1+)
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]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1C
Compound: 5-O-mycaminosyltylonolide(1+)
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]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO
Compound: demethyllactenocin(1+)
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]([C@H]2O)[NH+](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](O)[C@H]1O
Compound: dTDP-beta-L-mycarose(2-)
SMILES: C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: demethylmacrocin(1+)
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)[NH+](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](O)[C@H]1O
Compound: macrocin(1+)
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)[NH+](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](O)[C@H]1OC
Compound: beta-D-Manp-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: cellobionate
SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O
Compound: 3-O-beta-D-glucosyl-D-glucuronate
SMILES: OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate
SMILES: CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O
Compound: 4-hydroxymethamphetamine
SMILES: CN[C@@H](C)Cc1ccc(O)cc1
Compound: dTDP-beta-L-vancosamine(1-)
SMILES: C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: vancomycin(1+)
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2
Compound: 7-deoxyloganate
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O
Compound: 7-deoxyloganetate
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O
Compound: 7-deoxyloganetin
SMILES: COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12
Compound: isoxazolin-5-one
SMILES: O=c1cc[nH]o1
Compound: beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion
SMILES: [NH3+][C@@H](Cn1ccc(=O)o1)C([O-])=O
Compound: 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion
SMILES: [NH3+][C@@H](Cc1c[nH]oc1=O)C([O-])=O
Compound: (2S,3S)-beta-methylphenylalanine zwitterion
SMILES: C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1
Compound: alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: O-Methylptelefolonium
SMILES: COc1cc(OC)c2[n+](C)c3OC(Cc3c(OC)c2c1)C(C)=C
Compound: 2-iminobutanoic acid
SMILES: CCC(=N)C(O)=O
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[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](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[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](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Compound: (9Z,12Z)-hexadecadienoyl-CoA
SMILES: CCC\C=C/C\C=C/CCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: A47934(2-)
SMILES: [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2
Compound: A41030A(1-)
SMILES: [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2
Compound: (11Z)-3-oxooctadecenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: 16-methoxytabersonine
SMILES: [H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: (3R,11Z)-3-hydroxyoctadecenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCC[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)n1cnc2c(N)ncnc12
Compound: (2E,11Z)-octadecadienoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCC\C=C\C(=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)n1cnc2c(N)ncnc12
Compound: (13Z)-3-oxoicosenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: (3R,13Z)-3-hydroxyicosenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCCC[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)n1cnc2c(N)ncnc12
Compound: (2E,13Z)-icosadienoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCCC\C=C\C(=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)n1cnc2c(N)ncnc12
Compound: (13Z)-icosenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: 1-O-(alpha-lactosyl)-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 1-O-(alpha-D-glucosyl)-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES: COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C
Compound: (R)-nisoldipine
SMILES: COC(=O)C1=C(C)NC(C)=C([C@@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C
Compound: (S)-nisoldipine
SMILES: COC(=O)C1=C(C)NC(C)=C([C@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C
Compound: pavine(1+)
SMILES: COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: argemonine(1+)
SMILES: COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: cyclanoline
SMILES: COc1ccc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1O
Compound: omega-hydroxytetracosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: Ac-Asp-Glu(3-)
SMILES: CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: 3,18-dihydroxyoctadecanoic acid
SMILES: OCCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: 3,12-dihydroxylauric acid
SMILES: OCCCCCCCCCC(O)CC(O)=O
Compound: Ac-Asp-Glu-Glu(4-)
SMILES: CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: 11-hydroxylauric acid
SMILES: CC(O)CCCCCCCCCC(O)=O
Compound: beta-citrylglutamate(4-)
SMILES: OC(CC([O-])=O)(CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: (+)-copalol
SMILES: C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO
Compound: 13-epi-manool
SMILES: C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
Compound: manool
SMILES: C[C@@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
Compound: ent-manool
SMILES: C[C@](O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C
Compound: (-)-ent-copalol
SMILES: C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO
Compound: syn-copalol
SMILES: C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO
Compound: 17(R),18(S)-EETeTr
SMILES: CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: (13S)-vitexifolin A
SMILES: C[C@](O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
Compound: 17(S),18(R)-EETeTr
SMILES: CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 19-HEPE
SMILES: CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 20-HEPE
SMILES: OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 20-oxoarachidonic acid
SMILES: OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC=O
Compound: (5Z,8Z,11Z,14Z)-icosatetraenedioic acid
SMILES: OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: trioctanoin
SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
Compound: 1,2-dioctanoyl-sn-glycerol
SMILES: CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
Compound: 2-hydroxybehenic acid
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: 3-[(1-carboxylatovinyl)oxy]benzoate(2-)
SMILES: [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O
Compound: 2,3-dioctanoyl-sn-glycerol
SMILES: OC[C@](COC(CCCCCCC)=O)(OC(=O)CCCCCCC)[H]
Compound: 2-hydroxyhexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: metacetamol
SMILES: CC(=O)Nc1cccc(O)c1
Compound: beta-D-galactosyl-N-(nervonoyl)sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 2-hydroxyarachidic acid
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: alpha-naphthoflavone
SMILES: O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Compound: (-)-Apoglaziovine
SMILES: COc1cc2CCN(C)[C@@H]3Cc4ccc(O)cc4-c(c1O)c23
Compound: 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC
Compound: alpha-N-(9-beta-D-ribofuranosylpurin-6-yl)glycinamide
SMILES: NC(=O)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 17beta-estradiol 3-benzoate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O
Compound: 1beta-glutathionylseleno-N-acetyl-D-galactosamine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 5-O-beta-D-mycaminosyl-20-oxotylonolide
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]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1C
Compound: 1beta-methylseleno-N-acetyl-D-galactosamine
SMILES: C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 5-O-mycaminosyltylonolide
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]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO
Compound: methylseleninic acid
SMILES: C[Se](O)=O
Compound: beta-naphthoflavone
SMILES: O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
Compound: (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate
SMILES: OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O
Compound: (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O
Compound: alpha-NAD(1-)
SMILES: NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: alpha-NADP(3-)
SMILES: NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: cellobionic acid
SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O
Compound: 3-O-beta-D-glucosyl-D-glucuronic acid
SMILES: OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-deoxyloganetic acid
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
Compound: L-adenosylselenohomocysteine
SMILES: N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Compound: 3-(5-oxoisoxazolin-2-yl)-L-alanine
SMILES: N[C@@H](Cn1ccc(=O)o1)C(O)=O
Compound: 3-(5-oxoisoxazolin-4-yl)-L-alanine
SMILES: N[C@@H](Cc1c[nH]oc1=O)C(O)=O
Compound: (2S,3S)-beta-methylphenylalanine
SMILES: C[C@H]([C@H](N)C(O)=O)c1ccccc1
Compound: bromhexine
SMILES: CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
Compound: 14-hydroxymyristate
SMILES: OCCCCCCCCCCCCCC([O-])=O
Compound: A41030A
SMILES: N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2
Compound: (3S)-hydroxytetradecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O
Compound: (2E)-tetradecenedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O
Compound: bromhexine(1+)
SMILES: C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1
Compound: 3-oxotetradecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O
Compound: N,N-dimethyl-L-alanine
SMILES: C[C@H](N(C)C)C(O)=O
Compound: 2-bromo-N-carbamoyl-3-methylbutanamide
SMILES: CC(C)C(Br)C(=O)NC(N)=O
Compound: (R)-bromisoval
SMILES: CC(C)[C@@H](Br)C(=O)NC(N)=O
Compound: (S)-bromisoval
SMILES: CC(C)[C@H](Br)C(=O)NC(N)=O
Compound: isopimarane
SMILES: CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1
Compound: tylosin(1+)
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)[NH+](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: 2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene
SMILES: COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: (R,R)-pavine
SMILES: COc1cc2C[C@H]3N[C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: (S,S)-pavine
SMILES: COc1cc2C[C@@H]3N[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: cetylpyridinium bromide
SMILES: [Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1
Compound: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide
SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Compound: (R)-closantel
SMILES: Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Compound: (S)-closantel
SMILES: Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Compound: trimethylselenonium
SMILES: C[Se+](C)C
Compound: (+)-argemonine
SMILES: COc1cc2C[C@H]3N(C)[C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: 2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene
SMILES: COc1cc2CC3N(C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: 4,8-dimethylnonanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCC(=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)n1cnc2c(N)ncnc12
Compound: 4,8-dimethylnonanoate
SMILES: CC(C)CCCC(C)CCC([O-])=O
Compound: Ac-Asp-Glu-Glu
SMILES: CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: beta-citrylglutamic acid
SMILES: OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O
Compound: 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one
SMILES: CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1
Compound: (R)-eperisone
SMILES: CCc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1
Compound: (S)-eperisone
SMILES: CCc1ccc(cc1)C(=O)[C@@H](C)CN1CCCCC1
Compound: rhodomycin D(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC
Compound: 4-O-methylrhodomycin D(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC
Compound: (2E)-hexadecenedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O
Compound: 10-carboxy-13-deoxydaunorubicin zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O
Compound: 10-carboxy-13-deoxycarminomycin zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O
Compound: (3R)-hydroxyhexadecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O
Compound: (3S)-hydroxyhexadecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O
Compound: 3-oxohexadecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O
Compound: O-adipoylcarnitine(1-)
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC([O-])=O
Compound: O-suberoylcarnitine(1-)
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC([O-])=O
Compound: tetradecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC([O-])=O
Compound: hexadecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O
Compound: O-lauroyl-L-carnitine
SMILES: CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: O-hexadecanedioyl-L-carnitine(1-)
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: fenbendazole
SMILES: COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
Compound: 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: flubendazole
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1
Compound: 1-palmitoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: (2S)-pristanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=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)n1cnc2c(N)ncnc12
Compound: 16alpha-hydroxypregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1NC(C)=O
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpN-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpNAc6,OMe2
SMILES: COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O
Compound: 3-[(1-carboxyvinyl)oxy]benzoic acid
SMILES: OC(=O)C(=C)Oc1cccc(c1)C(O)=O
Compound: beta-D-Tyvp2Me-(1->3)-beta-D-GalpNAc-OMe
SMILES: CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpN6,OMe2
SMILES: COC[C@H]1O[C@@H](OC)[C@H](N)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O
Compound: beta-D-Tyvp2Me-(1->3)-beta-D-GalpN6,OMe2
SMILES: COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O
Compound: Obaberine
SMILES: COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Compound: 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC
Compound: (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid
SMILES: OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: 1,2-diarachidonoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1,2-diarachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1,2-dilinoleoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: Obacunone
SMILES: C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1
Compound: 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: sinapic acid
SMILES: COc1cc(C=CC(O)=O)cc(OC)c1O
Compound: 6-sulfo-D-quinovose(1-)
SMILES: OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-deoxy-6-sulfo-D-fructofuranose(1-)
SMILES: OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O
Compound: 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-)
SMILES: O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O
Compound: 3-sulfolactaldehyde(1-)
SMILES: OC(CS([O-])(=O)=O)C=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 3-sulfopropanediol(1-)
SMILES: OCC(O)CS([O-])(=O)=O
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Obamegine
SMILES: COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(O)c(Oc1cc23)c67)ccc5O)cc4
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: dTDP-beta-L-evernitrose(2-)
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-)
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-N-hydroxy-beta-L-evernosamine(2-)
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-beta-L-evernosamine(1-)
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: ginsenoside F2
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside C-K
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: (20S)-ginsenoside Rh2
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside Re
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O
Compound: notoginsenoside R1
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: Oblongolide
SMILES: C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]1COC(=O)[C@]21C
Compound: ginsenoside F1
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C
Compound: ginsenoside Rg2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O
Compound: ginsenoside Rb2
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside Rb3
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside Rc
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: gypenoside XVII
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: gypenoside LXXV
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside C-Y
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: Obtusifolin 2-glucoside
SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2C(=O)c3cccc(O)c3C(=O)c12
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: GCK127
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 14-hydroxymyristic acid
SMILES: OCCCCCCCCCCCCCC(O)=O
Compound: (3S)-hydroxytetradecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC(O)=O
Compound: (2E)-tetradecenedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC(O)=O
Compound: GCK152
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-oxotetradecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(O)=O
Compound: alpha-NAD(+)
SMILES: NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: alpha-NADP(+)
SMILES: NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: alpha-NADH(2-)
SMILES: NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: alpha-NADPH(4-)
SMILES: NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 4-O-methylrhodomycin D
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC
Compound: Ochotensine
SMILES: COc1cc2c(CCN(C)[C@]22Cc3c(ccc4OCOc34)C2=C)cc1O
Compound: 3-iodo-5-nitrophenol
SMILES: Oc1cc(I)cc(c1)[N+]([O-])=O
Compound: crystal violet cation
SMILES: CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C
Compound: (2E)-hexadecenedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC(O)=O
Compound: 1-palmityl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-palmityl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: (3R)-hydroxyhexadecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC(O)=O
Compound: ochratoxin A
SMILES: C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
Compound: CDP-dipalmitoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 3-oxohexadecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(O)=O
Compound: alpha-L-Fucp-(1->3)-[4d-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp4Cl-(1->4)]-beta-D-GlcpNAc-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: 10-carboxy-13-deoxydaunorubicin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp4F-(1->4)]-beta-D-GlcpNAc-OMe
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](F)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: isotridecanoate
SMILES: CC(C)CCCCCCCCCC([O-])=O
Compound: 6-sulfo-D-quinovose
SMILES: OC1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: (3S)-hydroxyhexadecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC(O)=O
Compound: 16alpha,17beta-Estriol 17-(beta-D-glucuronide)
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: Ochrolifuanine A
SMILES: CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
Compound: (10E,12Z)-octadecadienoate
SMILES: CCCCC\C=C/C=C/CCCCCCCCC([O-])=O
Compound: (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O
Compound: (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O
Compound: (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
Compound: (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
Compound: tetradecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(O)=O
Compound: hexadecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(O)=O
Compound: (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
Compound: (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O
Compound: (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O
Compound: (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O
Compound: (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O
Compound: (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O
Compound: (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O
Compound: (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O
Compound: (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (9Z,12Z)-hexadecadienoate
SMILES: CCC\C=C/C\C=C/CCCCCCCC([O-])=O
Compound: (11Z,14Z)-icosadienoate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O
Compound: (17Z)-hexacosenoate
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O
Compound: (6Z,9Z,12Z,15Z)-octadecatetraenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O
Compound: (11Z,14Z,17Z)-icosatrienoate
SMILES: C(CCC([O-])=O)CCCCCC/C=C\C/C=C\C/C=C\CC
Compound: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O
Compound: all-cis-docosa-7,10,13,16-tetraenoate
SMILES: C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC
Compound: (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O
Compound: (9Z,12Z,15Z,18Z)-tetracosatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O
Compound: (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O
Compound: (11Z,14Z,17Z,20Z)-hexacosatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O
Compound: (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
Compound: (13Z,16Z,19Z,22Z)-octacosatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
Compound: (15Z,18Z,21Z,24Z)-triacontatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O
Compound: (17Z,20Z,23Z,26Z)-dotriacontatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O
Compound: (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O
Compound: (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (23Z,26Z,29Z,32Z)-octatriacontatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: O-hexadecanedioyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
Compound: (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: lead tetraacetate
SMILES: CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O
Compound: (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O
Compound: (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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)n1cnc2c(N)ncnc12
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: rosuvastatin calcium
SMILES: [Ca++].CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O
Compound: pristanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=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)n1cnc2c(N)ncnc12
Compound: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
SMILES: C[C@H](CCC[C@H](C)C(=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)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: 1,2-diarachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: tetraoleoyl cardiolipin(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phosphate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1'-dioleyl 2,2'-dilysocardiolipin(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (2S)-2-methylpentadecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCC[C@H](C)C(=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)n1cnc2c(N)ncnc12
Compound: 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: trioleoyl 2-monolysocardiolipin(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: octreotide
SMILES: [H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O
Compound: 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
SMILES: COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C
Compound: 6-deoxy-6-sulfo-D-fructofuranose
SMILES: OCC1(O)O[C@H](CS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: (R)-omeprazole
SMILES: COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C
Compound: 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate
SMILES: O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1CS(O)(=O)=O
Compound: esomeprazole(1-)
SMILES: COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C
Compound: 3-sulfolactaldehyde
SMILES: OC(CS(O)(=O)=O)C=O
Compound: 3-sulfopropanediol
SMILES: OCC(O)CS(O)(=O)=O
Compound: pristanate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O
Compound: dTDP-beta-L-evernitrose
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 11-hydroxy-Delta(9)-tetrahydrocannabinol
SMILES: CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(O)(=O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCCCCCCCC
Compound: 11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol
SMILES: CCCCCc1cc(O)c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(O)=O
Compound: (2R)-pristanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CCC[C@@H](C)C(=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)n1cnc2c(N)ncnc12
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILES: C1CN2CC(N=C2S1)c1ccccc1
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: octan-1-amine
SMILES: CCCCCCCCN
Compound: dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-N-hydroxy-beta-L-evernosamine
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dexamisole
SMILES: C1CN2C[C@H](N=C2S1)c1ccccc1
Compound: dTDP-beta-L-evernosamine
SMILES: CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: odoratol
SMILES: COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1
Compound: 1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (E)-2,3-didehydropristanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=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)n1cnc2c(N)ncnc12