MonarchInit/C3PO huggingface dataset:
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)C[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O)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]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: N-docosanoylglycine
SMILES: C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCC
Compound: L-ribonic acid
SMILES: O[C@@H]([C@@H](O)CO)[C@H](O)C(O)=O
Compound: 2-(D-glucosyloxy)benzoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=CC=CC2)C(O)=O)CO
Compound: N-tetracosanoylglycine
SMILES: C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCC
Compound: N-hexacosanoylglycine
SMILES: C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCCCC
Compound: lithocholyl-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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[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: ranitidine hydrochloride
SMILES: [H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O
Compound: D-threonolactone
SMILES: O1C[C@@H](O)[C@H](O)C1=O
Compound: (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid
SMILES: C(=C\C=C(\C(O)=O)/O)\CC(O)=O
Compound: (4Z)-2-oxohept-4-enedioic acid
SMILES: C(=C\CC(C(O)=O)=O)\CC(O)=O
Compound: (S)-4-hydroxy-2-oxoheptanedioic acid
SMILES: C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O
Compound: 16alpha-hydroxydehydroepiandrosterone 3-sulfate
SMILES: C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]
Compound: (3S)-3-hydroxyicosanoyl-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(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
SMILES: C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O
Compound: (4E,6E)-3-hydroxydeca-4,6-dienoic acid
SMILES: CCC/C=C/C=C/C(CC(O)=O)O
Compound: (4E,6E)-3-hydroxydeca-4,6-dienoate
SMILES: CCC/C=C/C=C/C(CC([O-])=O)O
Compound: (3S)-3-hydroxytetracosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: Ranunculin
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (3S)-3-hydroxydocosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (3S)-3-hydroxyoleoyl-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(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C(O)=O)[H])[H])C)[H])C
Compound: GR 65630
SMILES: C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C
Compound: Rapanone
SMILES: CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)COS(O)(=O)=O)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(C)=O
Compound: (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-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)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc6S
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(O)(=O)=O)O)NC(C)=O
Compound: disodium cytidine 5'-monophosphate
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N.[Na+].[Na+]
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
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](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O)NC(C)=O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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)C)O)O)O)NC(C)=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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)C)O)O)O)NC(C)=O)NC(C)=O)O
Compound: beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O
Compound: 3-(m-hydroxyphenyl)propanoyl-CoA(4-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3,3',5-trihydroxybibenzyl
SMILES: OC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1
Compound: ethionamide S-oxide
SMILES: C1=C(C=C(N=C1)CC)C(=S=O)N
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(C)=O)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)NC(=O)C)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H](C(O[C@@H]%14CO[C@H]%15[C@H]([C@@H]([C@@H]([C@@H](O%15)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O
Compound: 2-ethylhexyl sulfate(1-)
SMILES: O(CC(CCCC)CC)S([O-])(=O)=O
Compound: 2-ethylhexanal
SMILES: O=CC(CCCC)CC
Compound: 3-methylmalate(2-)
SMILES: C(C(C(=O)[O-])O)(C([O-])=O)C
Compound: beta-D-GalpNAc6S-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(O)(=O)=O)O)O)NC(C)=O)O)NC(=O)C)O
Compound: beta-D-Galp6P-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)NC(=O)C)O
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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)NC(C)=O)O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-alpha-D-(1->2)-Manp
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=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)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[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]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O
Compound: D-ribitol 1-phosphate(2-)
SMILES: OC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O
Compound: sodium glycochenodeoxycholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C.[Na+]
Compound: sodium glycodeoxycholate
SMILES: [Na+].C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C
Compound: 17-phenyl-18,19,20-trinor-prostaglandin E2
SMILES: O[C@H]1[C@@H]([C@@H](C/C=C\CCCC(=O)O)C(C1)=O)/C=C/[C@@H](O)CCC2=CC=CC=C2
Compound: 17-phenyl-18,19,20-trinor-prostaglandin D2
SMILES: O=C1[C@@H]([C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O)/C=C/[C@@H](O)CCC2=CC=CC=C2
Compound: 1-methyl-N,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]imidazol-2-amine
SMILES: [Si](N([Si](C)(C)C)C=1N(C(O[Si](C)(C)C)=CN1)C)(C)(C)C
Compound: methionine sulfone zwitterion
SMILES: C(=O)([C@@H]([NH3+])CCS(C)(=O)=O)[O-]
Compound: N-acetylmethionine sulfone(1-)
SMILES: C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)[O-]
Compound: L-methionine sulfoximine zwitterion
SMILES: [O-]C(=O)[C@H](CCS(=N)(=O)C)[NH3+]
Compound: N-acetyl-L-methionine sulfoximine(1-)
SMILES: [O-]C(=O)[C@H](CCS(=N)(=O)C)NC(C)=O
Compound: 2''-O-glutaryl-ADP-D-ribose(3-)
SMILES: O1C(O)[C@H](OC(CCCC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-succinyl-ADP-D-ribose(3-)
SMILES: O1C(O)[C@H](OC(CCC(=O)[O-])=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-malonyl-ADP-D-ribose(3-)
SMILES: O1C(O)[C@H](OC(CC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: (S)-4-hydroxy-1-pyrroline-2-carboxylate
SMILES: N1=C(C[C@@H](C1)O)C([O-])=O
Compound: framycetin(6+)
SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]
Compound: 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C([O-])=O)CO
Compound: ketocytochalasin
SMILES: [H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]11[C@H](C=C(C)[C@H]2C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C1=O
Compound: iso-precytochalasin
SMILES: [H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)C\C=C(C)\C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C
Compound: cytochalasin Z16
SMILES: [H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C
Compound: cis-3-hydroxy-D-proline zwitterion
SMILES: [C@@H]1([C@H](CC[NH2+]1)O)C([O-])=O
Compound: 4-pregnen-20,21-diol-3-one
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]
Compound: 1,4-naphthoquinone-2-carboxylate
SMILES: C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C([O-])=O
Compound: 2-phytyl-1,4-dihydroxynaphthalene
SMILES: C=12C(O)=CC(=C(C1C=CC=C2)O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C
Compound: 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion
SMILES: C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C
Compound: 4,6-dioxoheptanoic acid
SMILES: CC(CC(CCC(O)=O)=O)=O
Compound: 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: 9-ribosyl-trans-zeatin 5'-phosphate(2-)
SMILES: N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C
Compound: 9-ribosyl-trans-zeatin 5'-diphosphate(3-)
SMILES: N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C
Compound: 9-ribosyl-trans-zeatin 5'-triphosphate(4-)
SMILES: N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate
SMILES: C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC
Compound: (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: ((13)C5,(15)N)-valine
SMILES: O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]
Compound: D-(1-(13)C)glucitol
SMILES: C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC
Compound: 4a,5-dihydroriboflavin
SMILES: Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC
Compound: (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: cis-4,5-bis(trimethylsiloxy)-1,2-dithiane
SMILES: S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1
Compound: hexadecamethylcyclooctasiloxane
SMILES: [Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
Compound: 1,1,1-propanetricarboxylate
SMILES: CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]
Compound: p-tolyl beta-D-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C(O)=O
Compound: (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC
Compound: tetradecamethylcycloheptasiloxane
SMILES: [Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
Compound: (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC
Compound: (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[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)CO)O)O)O)NC(=O)C)O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)NC(C)=O)O)NC(C)=O)O)O
Compound: 3-(m-hydroxyphenyl)propanoyl-CoA
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 3-aminobutyrate
SMILES: CC(CC(=O)[O-])N
Compound: 6-ketopiperidine-2-carboxylic acid
SMILES: O=C(O)C1CCCC(=O)N1
Compound: 3,5-dioxooctanedioic acid
SMILES: C(CC(CC(CCC(O)=O)=O)=O)(O)=O
Compound: (S)-(-)-citronellol
SMILES: C[C@H](CCO)CCC=C(C)C
Compound: Asp-Gly-Glu
SMILES: C(=O)([C@@H](N)CC(O)=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O
Compound: aspartyl-glycyl-glutamic acid
SMILES: C(=O)(C(N)CC(O)=O)NCC(=O)NC(C(=O)O)CCC(=O)O
Compound: Asp-Gly-Glu(3-)
SMILES: C(=O)([C@@H](N)CC([O-])=O)NCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-]
Compound: 3-phosphoglycerate(2-)
SMILES: P(OCC(O)C([O-])=O)([O-])(=O)O
Compound: 3-oxooleoyl-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(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (7Z)-hexadecenoyl-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(CCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 3,7-diamino-5-phenylphenazin-5-ium
SMILES: [N+]1(=C2C(=NC3=C1C=C(C=C3)N)C=CC(=C2)N)C4=CC=CC=C4
Compound: Reduced-(S)-usnate
SMILES: CC(=O)[C@@H]1C(O)=CC2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O
Compound: ethyl violet
SMILES: C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1.[Cl-]
Compound: ethyl violet cation
SMILES: C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1
Compound: Sudan IV
SMILES: C1=CC=CC(=C1C)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC=C3O)C=CC=C4)C
Compound: naphthalene blue black CS
SMILES: C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N.[Na+].[Na+].[Na+]
Compound: naphthalene blue black CS (acid form)
SMILES: C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N
Compound: remifentanil
SMILES: CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
Compound: 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
SMILES: C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O)NC(C)=O)O)NC(C)=O)O
Compound: remikiren
SMILES: CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Compound: CDP-3,6-dideoxy-alpha-D-mannose(2-)
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)[O-])(=O)[O-]
Compound: UDP-beta-L-iduronate(3-)
SMILES: O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C([O-])=O
Compound: cylindrospermopsin zwitterion
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=[NH+]C3)[H])C)OS([O-])(=O)=O)[H]
Compound: cylindrospermopsin
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]
Compound: 7-epi-cylindrospermopsin
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@@H](C4=CC(NC(N4)=O)=O)O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]
Compound: Repaglinide
SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O
Compound: deoxycylindrospermopsin
SMILES: [C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]
Compound: prenyl phosphate(2-)
SMILES: [O-]P(=O)([O-])OCC=C(C)C
Compound: [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-)
SMILES: O1C(=CC(=C1)COP(OP([O-])(=O)[O-])(=O)[O-])C[NH3+]
Compound: (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine(1+)
SMILES: C(CNC(CC[C@@H](C(=O)[O-])[NH3+])=O)C1=CC=C(C=C1)OCC2=COC(=C2)C[NH3+]
Compound: Resazurin
SMILES: Oc1ccc2[n+]([O-])c3ccc(=O)cc3oc2c1
Compound: 1-(4-bromobutyl)-2-piperidinone
SMILES: BrCCCCN1CCCCC1=O
Compound: 1,2,4-butanetriol
SMILES: OCCC(CO)O
Compound: (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-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(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-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(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (2E,5Z)-tetradecadienoyl-CoA
SMILES: S(C(=O)\C=C\C/C=C\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA
SMILES: S(C(=O)C[C@H](C/C=C\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: (5Z)-3-oxotetradecenoyl-CoA
SMILES: S(C(=O)CC(C/C=C\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: (3E)-tetradecenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (2E,4E)-tetradecadienoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (2E,7Z)-hexadecadienoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (3S,7Z)-3-hydroxyhexadecenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: resiniferatoxin
SMILES: C=1(C=C(C(=CC1)O)OC)CC(OCC2=C[C@@]3([C@]4([C@]5([C@](C2)(C(=O)C(=C5)C)O)[H])O[C@]6(O[C@@]([C@@]3(O6)[H])(C(=C)C)C[C@H]4C)CC=7C=CC=CC7)[H])=O
Compound: (7Z)-3-oxohexadecenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 6-deoxy-6-sulfoglucono-1,5-lactone(1-)
SMILES: [C@H]1(O)C(=O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: 6-deoxy-6-sulfo-D-gluconate(2-)
SMILES: C([C@@H]([C@H]([C@@H]([C@@H](CS([O-])(=O)=O)O)O)O)O)([O-])=O
Compound: 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-)
SMILES: C(C(C[C@@H]([C@@H](CS([O-])(=O)=O)O)O)=O)([O-])=O
Compound: N-hexanoylphytosphingosine
SMILES: C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)CO)O
Compound: N-hexanoylphytosphingosine 1-phosphate(2-)
SMILES: C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP([O-])(=O)[O-])O
Compound: 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
Compound: D-3-sulfolactaldehyde(1-)
SMILES: [O-]S(C[C@@H](C(=O)[H])O)(=O)=O
Compound: Resiniferonol
SMILES: C[C@@H]1C[C@](O)([C@H](O)[C@@H]2C=C(CO)C[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12O)C(C)=C
Compound: 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
Compound: 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
Compound: geranyl phosphate(2-)
SMILES: CC(=CCC/C(=C/COP([O-])(=O)[O-])/C)C
Compound: 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
Compound: 7alpha-hydroxy-3-oxochol-4-en-24-oic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C
Compound: resmethrin
SMILES: CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
Compound: 3-oxochola-4,6-dien-24-oic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C
Compound: 2-ethylhexyl sulfate
SMILES: O(CC(CCCC)CC)S(O)(=O)=O
Compound: 2,3-epoxy-2,3-dihydrobenzoyl-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)C4=CC=CC5C4O5)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@@H]3C=C(C(=O)[C@H](O3)C)O)([O-])=O)([O-])=O)[C@H](C1)O
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (R)-12-hydroxysqualene
SMILES: C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid
SMILES: C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC
Compound: Retamine
SMILES: O[C@H]1CCCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]12
Compound: N-glycoloyl-D-glucosamine 6-phosphate
SMILES: C1(O[C@@H]([C@H]([C@@H]([C@H]1NC(CO)=O)O)O)COP(O)(=O)O)O
Compound: (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC
Compound: D-ribitol 1-phosphate
SMILES: OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O
Compound: N-acetylmethionine sulfone
SMILES: C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O
Compound: N-acetyl-L-methionine sulfoximine
SMILES: OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O
Compound: 2-hydro-beta-NADP(4-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O
Compound: 2-hydro-beta-NAD(2-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O
Compound: 6-hydro-beta-NADP(4-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O
Compound: 6-hydro-beta-NAD(2-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O
Compound: 2''-O-glutaryl-ADP-D-ribose
SMILES: O1C(O)[C@H](OC(CCCC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O
Compound: (3,4-dimethoxyphenyl)methyloxidanyl
SMILES: C=1C=C(C=C(C1OC)OC)C[O]
Compound: 2''-O-succinyl-ADP-D-ribose
SMILES: O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O
Compound: 2''-O-malonyl-ADP-D-ribose
SMILES: O1C(O)[C@H](OC(CC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O
Compound: 2,5-dihydroxybenzoyl-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)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (S)-4-hydroxy-1-pyrroline-2-carboxylic acid
SMILES: N1=C(C[C@@H](C1)O)C(O)=O
Compound: 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C(O)=O)CO
Compound: tripropionin
SMILES: O(CC(COC(CC)=O)OC(=O)CC)C(CC)=O
Compound: cis-3-hydroxy-D-proline
SMILES: [C@@H]1([C@H](CCN1)O)C(O)=O
Compound: 1,4-naphthoquinone-2-carboxylic acid
SMILES: C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O
Compound: 3-hydroxy-O,5-dimethyl-L-tyrosine
SMILES: C1=C(C(=C(C=C1C[C@@H](C(O)=O)N)O)OC)C
Compound: 4-azaleucine
SMILES: OC(C(CN(C)C)N)=O
Compound: 3-chloroalanine
SMILES: C(=O)(C(CCl)N)O
Compound: (S)-2-methylbutanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: brilliant cresyl blue
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.[Zn-2](Cl)(Cl)(Cl)Cl
Compound: tetrachlorozincate(2-)
SMILES: [Zn-2](Cl)(Cl)(Cl)Cl
Compound: brilliant cresyl blue(1+)
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC
Compound: 2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane
SMILES: COCCOCCOCCOCCO[Si](C)(C)C
Compound: brilliant green
SMILES: C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O
Compound: 7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
SMILES: O1C2(CCC1=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2
Compound: brilliant green cation
SMILES: C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC
Compound: bis(trimethylsilyl)isovanillate
SMILES: [Si](OC=1C=C(C(O[Si](C)(C)C)=O)C=CC1OC)(C)(C)C
Compound: nuclear fast red
SMILES: C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S([O-])(=O)=O)O)=O.[Na+]
Compound: nuclear fast red free acid
SMILES: C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S(O)(=O)=O)O)=O
Compound: diethyl(propyl)amine
SMILES: N(CCC)(CC)CC
Compound: nuclear fast red(1-)
SMILES: C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S([O-])(=O)=O)O)=O
Compound: methyl 1-methyl-5-oxo-L-prolinate
SMILES: [C@H]1(CCC(N1C)=O)C(=O)OC
Compound: Celestin blue B
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(CC)CC.[Cl-]
Compound: N,N-dipropylformamide
SMILES: O=C(N(CCC)CCC)[H]
Compound: Celestin blue B(1+)
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(CC)CC
Compound: 2-oxido-5-methylquinone
SMILES: C1(C=C(C(C=C1C)=O)[O-])=O
Compound: Sirius red 4B
SMILES: C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(C=5C=CC=CC5)=O.[Na+].[Na+]
Compound: Sirius red 4B (acid form)
SMILES: C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S(O)(=O)=O)S(O)(=O)=O)NC(C=5C=CC=CC5)=O
Compound: Sirius red 4B(2-)
SMILES: C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(C=5C=CC=CC5)=O
Compound: Pontamine sky blue 5B (acid form)
SMILES: C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(O)(=O)=O)N)S(O)(=O)=O)OC)S(O)(=O)=O)C=C(C=C2N)S(O)(=O)=O
Compound: Pontamine sky blue 5B(4-)
SMILES: C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O
Compound: Chrome fast yellow 8GL
SMILES: C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)[O-])O)=O)S([O-])(=O)=O)N.[Na+].[Na+]
Compound: Chrome fast yellow 8GL (acid form)
SMILES: C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)O)O)=O)S(O)(=O)=O)N
Compound: Chrome fast yellow 8GL(2-)
SMILES: C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)[O-])O)=O)S([O-])(=O)=O)N
Compound: 2,3-Dihydroxy-3-methylpentanoate
SMILES: CCC(C)(O)C(O)C(O)=O
Compound: benazeprilat
SMILES: C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2
Compound: benazepril(1+)
SMILES: C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2
Compound: Congo corinth
SMILES: C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S([O-])(=O)=O)S([O-])(=O)=O)C=CC=C2.[Na+].[Na+]
Compound: Congo corinth (acid form)
SMILES: C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S(O)(=O)=O)S(O)(=O)=O)C=CC=C2
Compound: Congo corinth(2-)
SMILES: C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S([O-])(=O)=O)S([O-])(=O)=O)C=CC=C2
Compound: Hoffman's violet
SMILES: C(\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\C=C/C(/C=C3)=N\CC.Cl
Compound: methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate
SMILES: C(=O)(CCC=1C=CC(OCC(CNC(C)C)O)=CC1)OC
Compound: Hoffman's violet free base
SMILES: C(\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\C=C/C(/C=C3)=N\CC
Compound: Hoffman's violet(1+)
SMILES: C(\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\C=C/C(/C=C3)=N\CC.[H+]
Compound: Sirius scarlet GG
SMILES: C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S([O-])(=O)=O)C)N.[Na+]
Compound: Retronecine
SMILES: OCC1=CCN2CC[C@@H](O)[C@@H]12
Compound: Sirius scarlet GG (acid form)
SMILES: C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S(O)(=O)=O)C)N
Compound: 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate
SMILES: C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S([O-])(=O)=O)C)N
Compound: lead(II) chloride
SMILES: [Pb](Cl)Cl
Compound: Oil red O
SMILES: C1=C(C(=CC(=C1C)N=NC2=C3C(=CC=C2O)C=CC=C3)C)N=NC4=C(C=CC(=C4)C)C
Compound: 3,5-dichlorophenol
SMILES: C1=C(C=C(C=C1O)Cl)Cl
Compound: osmium tetroxide
SMILES: O=[Os](=O)(=O)=O
Compound: Sudan black B
SMILES: C1=C(C2=C(C(=C1)N=NC3=C4C5=C(C=C3)NC(NC5=CC=C4)(C)C)C=CC=C2)N=NC6=CC=CC=C6
Compound: N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine
SMILES: C(CN(CC1=NC=CC=C1)CC2=NC=CC=C2)N(CC3=NC=CC=C3)CC4=NC=CC=C4
Compound: FluoZin-3
SMILES: OC(=O)CNC1=C(OCCOC2=CC(OC)=CC=C2N(CC(=O)O)CC(=O)O)C=C(C=C1)C3=C4C=C(F)C(=O)C=C4OC5=CC(O)=C(F)C=C35
Compound: TTT-3002
SMILES: N12C=3C=4N(C=5C=CC=CC5C4C6=C(C3C7=C1C=CC=C7)C(NC6)=O)[C@@]8(O[C@]2(C[C@]8(N)C(=O)NC)[H])C
Compound: Retrorsine
SMILES: C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
SMILES: N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O
Compound: (2E,6E)-farnesyl monophosphate(2-)
SMILES: C(\C)(/CCC=C(C)C)=C\CC\C(=C\COP([O-])(=O)[O-])\C
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-)
SMILES: [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O
Compound: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-)
SMILES: O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO
Compound: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)
SMILES: [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C([O-])=O)O[C@@H]([C@H]([C@@]2(O[C@](O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(C[C@H](O)[C@H]2NC(=O)C)C([O-])=O)[H])O)CO
Compound: epoxypheophorbide a(2-)
SMILES: C=12NC3(C(C4=NC(=CC=5NC=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C-](C(C6C5C)=O)C(=O)OC)C(=C4C)CC)O3)C(=C2C)C=C
Compound: epoxypheophorbide a(1-)
SMILES: CCC1=C(C)C2=N\C1=C/C1=C(C)C3=C(N1)\C([C-](C(=O)OC)C3=O)=C1/[NH+]=C(/C=C3\NC4(OC24)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC([O-])=O
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O
Compound: alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-)
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O
Compound: CDP-3,6-dideoxy-alpha-D-mannose
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)O)(=O)O
Compound: trans-rhaponticin
SMILES: COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O
Compound: UDP-beta-L-iduronic acid
SMILES: O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)O)(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O
Compound: prenyl phosphate
SMILES: OP(=O)(O)OCC=C(C)C
Compound: 2'-deoxytubercidin
SMILES: [C@@H]1(C[C@H](O)[C@H](O1)CO)N2C=3N=CN=C(C3C=C2)N
Compound: [5-(aminomethyl)-3-furyl]methyl diphosphate
SMILES: O1C(=CC(=C1)COP(OP(O)(=O)O)(=O)O)CN
Compound: (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine
SMILES: C(CNC(CC[C@@H](C(=O)O)N)=O)C1=CC=C(C=C1)OCC2=COC(=C2)CN
Compound: PD 0325901
SMILES: C1(=CC=C(C(=C1NC=2C(=CC(=CC2)I)F)F)F)C(NOC[C@@H](CO)O)=O
Compound: Rhein
SMILES: OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Compound: 6-deoxy-6-sulfoglucono-1,5-lactone
SMILES: [C@H]1(O)C(=O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O
Compound: nifurtoinol
SMILES: N1(C(CN(C1=O)/N=C/C=2OC(=CC2)[N+]([O-])=O)=O)CO
Compound: sulfametrole
SMILES: S(=O)(=O)(NC1=NSN=C1OC)C2=CC=C(N)C=C2
Compound: Rhexifoline
SMILES: COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12
Compound: sulfisoxazole diolamine
SMILES: S(=O)(=O)(NC=1ON=C(C1C)C)C2=CC=C(N)C=C2.OCCNCCO
Compound: Rhipocephalin
SMILES: CC(=O)O\C=C\C(C(C\C=C(C)\C=C\C=C(C)C)OC(C)=O)=C\OC(C)=O
Compound: 6-deoxy-6-sulfo-D-gluconic acid
SMILES: C([C@@H]([C@H]([C@@H]([C@@H](CS(O)(=O)=O)O)O)O)O)(O)=O
Compound: letosteine
SMILES: S1C(NC(C1)C(=O)O)CCSCC(OCC)=O
Compound: azaribine
SMILES: N=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(C)=O)COC(C)=O
Compound: aranotin
SMILES: S1S[C@@]23N(C(=O)[C@]14N(C2=O)[C@]5(C(C4)=COC=C[C@@H]5OC(=O)C)[H])[C@]6(C(C3)=COC=C[C@@H]6O)[H]
Compound: antelmycin
SMILES: O1[C@]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N)[C@H]2O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)([C@@H](N)[C@H](O)[C@@H](O)[C@@H]1N3C(=O)N=C(N)C=C3)[H]
Compound: Sirius red F3B
SMILES: [Na+].[Na+].[Na+].C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O.[Na+].[Na+].[Na+]
Compound: rhodamine 123
SMILES: [Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12
Compound: Sirius red F3B (acid form)
SMILES: C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S(O)(=O)=O)N=NC=4C=CC(=CC4)S(O)(=O)=O)S(O)(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S(O)(=O)=O)N=NC=8C=CC(=CC8)S(O)(=O)=O)C(=C6)S(O)(=O)=O)O)=O
Compound: Sirius red F3B(6-)
SMILES: C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O
Compound: Durazol blue 4R
SMILES: C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S([O-])(=O)=O)O)S([O-])(=O)=O)C)S([O-])(=O)=O)NC=6C=CC=CC6.[Na+].[Na+].[Na+]
Compound: Durazol blue 4R (acid form)
SMILES: C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S(O)(=O)=O)O)S(O)(=O)=O)C)S(O)(=O)=O)NC=6C=CC=CC6
Compound: ethyl green
SMILES: C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3.[Br-].[Cl-]
Compound: ethyl green(1+)
SMILES: C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3
Compound: 5-hydroxyimidazole-4-carboxamide
SMILES: N1=CNC(=C1C(=O)N)O
Compound: Fast green FCF(2-)
SMILES: C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC
Compound: Fast green FCF(1+)
SMILES: C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S(O)(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S(O)(=O)=O)/CC)N(CC5=CC=CC(=C5)S(O)(=O)=O)CC
Compound: gallein
SMILES: OC1=CC=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1O)=C(C(=CC5)O)O
Compound: Gallamin blue
SMILES: [Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C
Compound: 9-hydroxyellipticine
SMILES: C1=2C(=C3C(C=NC=C3)=C(C)C2C4=C(N1)C=CC(=C4)O)C
Compound: FR171456
SMILES: [C@]123C(C[C@@H]([C@@]([C@@]1(C(C[C@]4([C@]2([C@@H](C[C@]5([C@]4(CC[C@@]5([C@@H](CCC(C(C)C)=C)C)[H])[H])C)O)C3)O)=O)[H])(C)C(O)=O)O)=O
Compound: Gallamin blue(1+)
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C
Compound: rhodanine
SMILES: O=C1CSC(=S)N1
Compound: alpha-D-glucose-1,2-((13)C2)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[13C@@H](O)[13C@H]1O)CO
Compound: azaperone
SMILES: C1=C(C=CC(=C1)C(CCCN2CCN(CC2)C3=CC=CC=N3)=O)F
Compound: (S)-lorglumide sodium
SMILES: ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]
Compound: (R)-lorglumide sodium
SMILES: ClC1=C(C=C(C(=O)N[C@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]
Compound: N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine
SMILES: ClC1=C(C=C(C(=O)NC(CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl
Compound: (S)-lorglumide
SMILES: ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl
Compound: (S)-lorglumide(1-)
SMILES: ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl
Compound: (R)-lorglumide(1-)
SMILES: ClC1=C(C=C(C(=O)N[C@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl