MonarchInit/C3PO huggingface dataset:
Compound: veratrone
SMILES: COc1ccccc1OC(CO)C(=O)c1ccc(OC)c(OC)c1
Compound: veratrone acetate
SMILES: COc1ccccc1OC(COC(C)=O)C(=O)c1ccc(OC)c(OC)c1
Compound: veratryl alcohol methyl ether
SMILES: COCc1ccc(OC)c(OC)c1
Compound: veratryl glycerol
SMILES: COc1ccc(cc1OC)C(O)C(O)CO
Compound: veratrylglycerol beta-guaiacyl ether
SMILES: COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1
Compound: loperamide(1+)
SMILES: CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Compound: N-[(15Z)-tetracosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: cis-resveratrol 3-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one
SMILES: Cc1nc(CCC2OC(=O)C2CCCCCCCC=C)cs1
Compound: propyl decanoate
SMILES: CCCCCCCCCC(=O)OCCC
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-[(9Z)-tetradecenoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC
Compound: (3R,4R)-A2-58-06
SMILES: Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1
Compound: (3S,4S)-A2-58-06
SMILES: Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1
Compound: (2R)-2,6-dimethylheptanoyl-CoA(4-)
SMILES: CC(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: (2S)-2,6-dimethylheptanoyl-CoA(4-)
SMILES: CC(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-[(9Z,12Z)-octadecadienoyl]-2-icosanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 2-oxohexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(=O)C(O)=O
Compound: stattic
SMILES: [O-][N+](=O)c1ccc2C=CS(=O)(=O)c2c1
Compound: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES: CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (R)-fluoxetine
SMILES: CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (S)-fluoxetine
SMILES: CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (R)-fluoxetine(1+)
SMILES: C[NH2+]CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: carboxyphosphate(2-)
SMILES: O(C([O-])=O)P([O-])(=O)O
Compound: (S)-fluoxetine(1+)
SMILES: C[NH2+]CC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (R)-fluoxetine hydrochloride
SMILES: Cl.CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (S)-fluoxetine hydrochloride
SMILES: Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Compound: (-)-chimonanthine
SMILES: [H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])Nc1ccccc21
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-MurNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H](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)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[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]4O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[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@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
Compound: vanadyl sulfate dihydrate
SMILES: O.O.O=[V++].[O-]S([O-])(=O)=O
Compound: vanadyl sulfate trihydrate
SMILES: O.O.O.O=[V++].[O-]S([O-])(=O)=O
Compound: vanadyl sulfate hexahydrate
SMILES: O.O.O.O.O.O.O=[V++].[O-]S([O-])(=O)=O
Compound: eslicarbazepine acetate
SMILES: CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc12
Compound: flexirubin
SMILES: CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc1ccc(O)c(C)c1
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-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[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[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)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@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: seldomycin 5
SMILES: CO[C@@H]1CO[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)C[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@H]1N
Compound: 4,4-dimethyl-5alpha-cholest-8-en-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Compound: 4alpha-hydroxymethyl-4beta-methyl-5alpha-8-cholesten-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3
Compound: 4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3
Compound: 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O
Compound: palmitoyllipid A(4-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: lipid IVB(4-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 4alpha-methyl-5alpha-cholest-8-en-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3
Compound: 4alpha-methyl-5alpha-cholest-8-en-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3
Compound: acid fuchsin
SMILES: [Na+].[Na+].Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\c1ccc(N)c(c1)S([O-])(=O)=O
Compound: 4alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3
Compound: 4alpha-formyl-5alpha-cholest-8-en-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3
Compound: 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O
Compound: 5alpha-cholest-8-en-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3
Compound: lanost-8-ene-3beta,30-diol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Compound: lipid IIB(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: acid fuchsin (free acid form)
SMILES: Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1\C=CC(=N)C(=C1)S(O)(=O)=O)\c1ccc(N)c(c1)S(O)(=O)=O
Compound: 3beta-hydroxylanost-8-en-32-al
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Compound: acid fuchsin(2-)
SMILES: Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\c1ccc(N)c(c1)S([O-])(=O)=O
Compound: acid green 5
SMILES: [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O
Compound: quetiapine
SMILES: OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12
Compound: acid green 5(1+)
SMILES: CCN(Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O
Compound: acid green 5(2-)
SMILES: CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O
Compound: naphthol green B
SMILES: [Na+].[Na+].[Na+].[Fe+3].[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O
Compound: 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid
SMILES: ON=C1C(=O)C=Cc2cc(ccc12)S(O)(=O)=O
Compound: 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate
SMILES: [O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O
Compound: quetiapine fumarate
SMILES: [H+].[H+].[O-]C(=O)\C=C\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)}-beta-D-Galp-(1->4)-D-Glcp
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]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcppNAc-(1->3)}-beta-D-Gal-(1->4)-D-Glcp
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]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: rosaramicin
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@H]2[C@@H]1C
Compound: 35-aminobacteriohopane-30,31,32,33,34-pentol
SMILES: C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
Compound: 35-amino-3-methylbacteriohopane-30,31,32,33,34-pentol
SMILES: C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C)C(C)(C)[C@@H]3CC[C@@]12C
Compound: 35-aminobacteriohopane-31,32,33,34-tetrol
SMILES: C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
Compound: 35-amino-3-methylbacteriohopane-31,32,33,34-tetrol
SMILES: C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C)C(C)(C)[C@@H]3CC[C@@]12C
Compound: 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-)
SMILES: OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (7R)-6-deoxy-D-manno-oct-7-ulosuronate
SMILES: O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O
Compound: 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion
SMILES: [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O
Compound: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
SMILES: Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S(O)(=O)=O)S(O)(=O)=O
Compound: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate
SMILES: Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: acid red 4
SMILES: [Na+].COc1ccccc1N=Nc1cc(c2ccccc2c1O)S([O-])(=O)=O
Compound: lipid A 1-(2-aminoethyl diphosphate)(3-)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O
Compound: lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)OP([O-])(=O)OCC[NH3+]
Compound: lipid A 4'-(2-aminoethyl diphosphate)(3-)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)OP([O-])(=O)OCC[NH3+]
Compound: 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILES: COc1ccccc1\N=N\c1cc(c2ccccc2c1O)S(O)(=O)=O
Compound: 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate
SMILES: COc1ccccc1\N=N\c1cc(c2ccccc2c1O)S([O-])(=O)=O
Compound: quillaic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one
SMILES: CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Compound: 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILES: Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(O)(=O)=O)S(O)(=O)=O)c(C)c1
Compound: 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILES: Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: acid red 29
SMILES: [Na+].[Na+].Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid
SMILES: Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: juvenile hormone I carboxylate
SMILES: CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O
Compound: quinacrine
SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Compound: 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate
SMILES: Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: acid red 44
SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
SMILES: Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S(O)(=O)=O)S(O)(=O)=O
Compound: 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
SMILES: Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: erythrosin
SMILES: OC(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C(O)=C2I
Compound: erythrosin(2-)
SMILES: [O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I
Compound: (R)-2-hydroxy-4-methylpentanoyl-CoA(4-)
SMILES: CC(C)C[C@@H](O)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: quinalphos
SMILES: CCOP(=S)(OCC)Oc1cnc2ccccc2n1
Compound: 4-methylpent-2-enoyl-CoA(4-)
SMILES: CC(C)C=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: bisanhydrobacterioruberin
SMILES: CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O
Compound: monoanhydrobacterioruberin
SMILES: CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O
Compound: tulipalin B
SMILES: O[C@H]1COC(=O)C1=C
Compound: 6-tuliposide B
SMILES: OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 5-epi-valiolone 7-phosphate(2-)
SMILES: O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O
Compound: TDP-beta-L-rhamnose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O
Compound: TDP-actinospectose
SMILES: C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1
Compound: quinapril
SMILES: C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2
Compound: 7-methyl-GTP(3-)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: trans-caffeoyl-CoA(4-)
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\c1ccc(O)c(O)c1
Compound: dihydrocaffeoyl-CoA(4-)
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)CCc1ccc(O)c(O)c1
Compound: 9-methyldecan-1-ol
SMILES: CC(CCCCCCCCO)C
Compound: 3-oxochol-4-en-24-oyl-CoA
SMILES: C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: quinapril hydrochloride
SMILES: C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2.Cl
Compound: 3-oxochola-4,22-dien-24-oyl-CoA
SMILES: C[C@H](C=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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3-oxocholesta-4,24-dien-26-oyl-CoA
SMILES: C[C@H](CCC=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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: N-myristoylglycine
SMILES: CCCCCCCCCCCCCC(=O)NCC(O)=O
Compound: (Z)-N-cyclopropyl-11-methyldodec-2-enamide
SMILES: CC(CCCCCCC/C=C\C(=O)NC1CC1)C
Compound: (Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide
SMILES: CC(CCCCCCC/C=C\C(=O)NS(C)(=O)=O)C
Compound: (Z)-N-hydroxy-11-methyldodec-2-enamide
SMILES: CC(CCCCCCC/C=C\C(=O)NO)C
Compound: (Z)-14-methylpentadec-2-enoic acid
SMILES: C(CCCCCC/C=C\C(=O)O)CCCC(C)C
Compound: (Z)-tetradec-2-enoic acid
SMILES: C(CCCCCC/C=C\C(=O)O)CCCC
Compound: (Z)-13-methyltetradec-2-enoic acid
SMILES: C(CCCCCC/C=C\C(=O)O)CCC(C)C
Compound: N-[(Z)-11-methyldodec-2-enoyl]piperidine
SMILES: CC(CCCCCCC/C=C\C(=O)N1CCCCC1)C
Compound: 9-methyldecanal
SMILES: CC(CCCCCCCC=O)C
Compound: ethyl 11-methyldodec-2-enoate
SMILES: CC(CCCCCCCC(=C(C(=O)OCC)[H])[H])C
Compound: ethyl dodec-2-enoate
SMILES: C(CCCCCCCC(=C(C(=O)OCC)[H])[H])C
Compound: (E)-11-methyldodec-2-enoic acid
SMILES: CC(CCCCCCC/C=C/C(=O)O)C
Compound: N-[(Z)-dodec-2-enoyl]pyrrolidine
SMILES: C(CCCCCCC/C=C\C(=O)N1CCCC1)C
Compound: N-[(Z)-dodec-2-enoyl]piperidine
SMILES: C(CCCCCCC/C=C\C(=O)N1CCCCC1)C
Compound: (Z)-N-cyclopropyldodec-2-enamide
SMILES: C(CCCCCCC/C=C\C(=O)NC1CC1)C
Compound: N-[(Z)-dodec-2-enoyl]morpholine
SMILES: C(CCCCCCC/C=C\C(=O)N1CCOCC1)C
Compound: SU1498
SMILES: CC(C)c1cc(\C=C(/C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
Compound: SU5614
SMILES: Cc1cc(C)c(\C=C2/C(=O)Nc3ccc(Cl)cc23)[nH]1
Compound: quinestrol
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC3CCCC3)ccc21
Compound: 3,4-dimethylindole-2-carboxylate
SMILES: Cc1c([nH]c2cccc(C)c12)C([O-])=O
Compound: dihydrobisanhydrobacterioruberin
SMILES: CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O
Compound: isopentenyldehydrorhodopin
SMILES: C([C@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)CC=C(C)C)(C)(C)O
Compound: dihydroisopentenyldehydrorhodopin
SMILES: C([C@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)CC=C(C)C)(C)(C)O
Compound: 6-hydroxy-N-methylmyosmine(1+)
SMILES: C[NH+]1CCC=C1c1ccc(O)nc1
Compound: 3-hexenedioic acid
SMILES: OC(=O)CC=CCC(O)=O
Compound: S-[(2E,6E)-farnesyl]-L-cysteine methyl ester
SMILES: COC(=O)[C@@H](N)CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: quinethazone
SMILES: C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)C(NC(N2)CC)=O
Compound: (2R)-2-methyltetradecanoyl-CoA
SMILES: CCCCCCCCCCCC[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: (+)-(1S,2S)-norcoronamic acid
SMILES: C[C@H]1C[C@@]1(N)C(O)=O
Compound: propamidine isethionate
SMILES: OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1
Compound: (2R)-2,6-dimethylheptanoyl-CoA
SMILES: CC(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: (2S)-2,6-dimethylheptanoyl-CoA
SMILES: CC(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: hexamidine
SMILES: NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1
Compound: florfenicol
SMILES: CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl
Compound: Biebrich scarlet
SMILES: [Na+].[Na+].Oc1ccc2ccccc2c1N=Nc1ccc(cc1S([O-])(=O)=O)N=Nc1ccc(cc1)S([O-])(=O)=O
Compound: Biebrich scarlet (acid form)
SMILES: Oc1ccc2ccccc2c1N=Nc1ccc(cc1S(O)(=O)=O)N=Nc1ccc(cc1)S(O)(=O)=O
Compound: Biebrich scarlet(2-)
SMILES: Oc1ccc2ccccc2c1N=Nc1ccc(cc1S([O-])(=O)=O)N=Nc1ccc(cc1)S([O-])(=O)=O
Compound: woodstain scarlet
SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid
SMILES: Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S(O)(=O)=O)S(O)(=O)=O
Compound: 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate
SMILES: Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: phloxine B
SMILES: [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein
SMILES: OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: MgADP
SMILES: [Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-)
SMILES: [O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: beta-D-Gal-(1->4)-alpha-D-Man
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Compound: rose bengal free acid
SMILES: OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12
Compound: azocarmine G
SMILES: [Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)cc1
Compound: azocarmine G(1-)
SMILES: [O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)cc1
Compound: azocarmine G free acid
SMILES: OS(=O)(=O)c1ccc(cc1)\N=c1\cc2n(-c3ccccc3)c3ccccc3nc2c2ccc(cc12)S(O)(=O)=O
Compound: azocarmine B
SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)c(c1)S([O-])(=O)=O
Compound: azocarmine B(2-)
SMILES: [O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)c(c1)S([O-])(=O)=O
Compound: azocarmine B free acid
SMILES: OS(=O)(=O)c1ccc(\N=c2\cc3n(-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S(O)(=O)=O)c(c1)S(O)(=O)=O
Compound: naphthol yellow S
SMILES: [Na+].[Na+].[O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O
Compound: flavianate
SMILES: [O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O
Compound: flavianic acid
SMILES: Oc1c(cc([N+]([O-])=O)c2ccc(cc12)S(O)(=O)=O)[N+]([O-])=O
Compound: 1-icosanoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-icosanoyl-2-[(5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl]-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: lissamine flavine FF
SMILES: [Na+].Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O
Compound: lissamine flavine FF(1-)
SMILES: Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O
Compound: lissamine flavine FF free acid
SMILES: Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S(O)(=O)=O
Compound: 1-hexadecanoyl-2-docosanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
Compound: metanil yellow
SMILES: [Na+].[O-]S(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1
Compound: PF-670462
SMILES: Cl.Cl.Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1
Compound: PF-4800567
SMILES: Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1
Compound: 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate
SMILES: [O-]S(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1
Compound: 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid
SMILES: OS(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1
Compound: 1-octadecanoyl-2-docosanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
Compound: palmitoyllipid A
SMILES: [C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: lipid IVB
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: lipid IIB
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 1-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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: ethyl gallate
SMILES: CCOC(=O)c1cc(O)c(O)c(O)c1
Compound: ethyl glucuronide
SMILES: CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 2-[(9Z)-hexadecenoyl]glycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
Compound: (E)-2-methylpentadec-2-enoyl-CoA
SMILES: CCCCCCCCCCCC\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
Compound: O-[N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl]-L-serine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC[C@H](N)C(O)=O)[C@@H]1NC(C)=O
Compound: O-[N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl]-L-threonine
SMILES: C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](N)C(O)=O
Compound: estra-1(10),4-diene-2,3,17-trione
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(=O)C=C34)[C@@H]1CCC2=O
Compound: estra-1,5(10)-diene-3,4,17-trione
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O
Compound: O-fumarylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\C(O)=O
Compound: 5-chlorooctyl acetate
SMILES: CCCC(Cl)CCCCOC(C)=O
Compound: (2E)-1,4-dimethoxybut-2-en-1-yl acetate
SMILES: COC\C=C\C(OC)OC(C)=O
Compound: 2-(carboxyethoxy)propanal
SMILES: CC(OC(C)C(O)=O)C=O
Compound: 2-(3-pyridyl)-3-(4-toluenesulfonamido)propylazetidine
SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCC1)c1cccnc1
Compound: 2-(pentyloxy)ethyl acetate
SMILES: CCCCCOCCOC(C)=O
Compound: 1-ethoxy-1-pentoxyethane
SMILES: CCCCCOC(C)OCC
Compound: 1-(2-phenylethyl)imidazolidine-2,4,5-trione
SMILES: O=C1NC(=O)C(=O)N1CCc1ccccc1
Compound: 3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal
SMILES: C\C=C/OCC(C)CC=O
Compound: ethyl 3-methylbutyl butanedioate
SMILES: CCOC(=O)CCC(=O)OCCC(C)C
Compound: 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O
Compound: ethyl 2-phenylethyl dimethylmalonate
SMILES: CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1
Compound: (22E,24S)-24-methylcholesta-5,7,14,22-tetraen-3beta-ol
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 2-methylbutyl 2-acetyloxyacetate
SMILES: CCC(C)COC(=O)COC(C)=O
Compound: 3-methylthiopropyl acetate
SMILES: CSCCCOC(C)=O
Compound: ethyl 4-oxobutanoate
SMILES: CCOC(=O)CCC=O
Compound: PF-670462 free base
SMILES: Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1
Compound: PF-670462 free base(2+)
SMILES: [H+].[H+].Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1
Compound: ethyl 2-phenylethyl butylphosphonate
SMILES: CCCCP(=O)(OCC)OCCc1ccccc1
Compound: 2-(2-ethoxy-1-methoxyethyl)furan
SMILES: CCOCC(OC)c1ccco1
Compound: 4beta-methylzymosterol-4-carbaldehyde
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3
Compound: 3-ethyl-1,5-octadiene
SMILES: CCC=CCC(CC)C=C
Compound: 4alpha-hydroxymethyl-4beta-methylzymosterol
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3
Compound: Quinoline-3-carboxamides
SMILES: NC(=O)c1cn(-c2ccc(F)cc2)c2cc(ccc2c1=O)-c1ccncc1
Compound: (1-methylbutyl)cyclopentane
SMILES: CCCC(C)C1CCCC1
Compound: butyl dec-9-enoate
SMILES: CCCCOC(=O)CCCCCCCC=C
Compound: 3,3-dimethoxy-1-phenylpropane-1,2-dione
SMILES: COC(OC)C(=O)C(=O)c1ccccc1
Compound: 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C(O)=O
Compound: 3-ethoxypropyl acetate
SMILES: CCOCCCOC(C)=O
Compound: diethyl 2-hydroxypentanedioate
SMILES: CCOC(=O)CCC(O)C(=O)OCC
Compound: 4-(1-hydroxyethyl)-gamma-butanolactone
SMILES: CC(O)C1COC(=O)C1
Compound: Se-butyl pentaneselenoate
SMILES: CCCC[Se]C(=O)CCCC
Compound: 1,1,5-trimethyl-1,2-dihydronaphthalene
SMILES: Cc1cccc2c1C=CCC2(C)C
Compound: ethyl 5-hexenoate
SMILES: CCOC(=O)CCCC=C
Compound: 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate
SMILES: OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: formylthiophene
SMILES: O=Cc1cccs1
Compound: ethyl isobutyrate
SMILES: CCOC(=O)C(C)C
Compound: 4,6,8-trimethylazulene
SMILES: Cc1cc(C)c2cccc2c(C)c1
Compound: trans-feruloyl-CoA(4-)
SMILES: COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O
Compound: (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid
SMILES: O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Compound: 5-ethoxydihydro-2(3H)-furanone
SMILES: CCOC1CCC(=O)O1
Compound: 2-(dichloromethyl)tetrahydrofuran
SMILES: ClC(Cl)C1CCCO1
Compound: 3-decanone
SMILES: CCCCCCCC(=O)CC
Compound: Quinquangulin
SMILES: COc1cc(O)c2c(O)c3c(cc2c1C)oc(C)cc3=O
Compound: 4-chlorobutanol
SMILES: OCCCCCl
Compound: tridecan-7-ol
SMILES: CCCCCCC(O)CCCCCC
Compound: ethyl 3-nonenoate
SMILES: CCCCCC=CCC(=O)OCC
Compound: 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid
SMILES: NC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Compound: 4-hydroxy-2-methylacetophenone
SMILES: CC(=O)c1ccc(O)cc1C
Compound: 1-decene
SMILES: CCCCCCCCC=C
Compound: 7-amino-4-hydroxy-2-naphthalenesulfonic acid
SMILES: Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O
Compound: 2-isopropyl-1,3-dioxolane
SMILES: CC(C)C1OCCO1
Compound: sec-butyl butyrate
SMILES: CCCC(=O)OC(C)CC
Compound: diethyl glutarate
SMILES: CCOC(=O)CCCC(=O)OCC
Compound: Quinupristin
SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1
Compound: ethyl 3,3,4-trimethylpentanoate
SMILES: CCOC(=O)CC(C)(C)C(C)C
Compound: N-methylacetamide
SMILES: CNC(C)=O
Compound: dec-1-yne
SMILES: CCCCCCCCC#C
Compound: 2-phenylethyl pentanoate
SMILES: CCCCC(=O)OCCc1ccccc1
Compound: ethyl (2E)-2-decenoate
SMILES: CCCCCCC\C=C\C(=O)OCC
Compound: ethyl 2-octenoate
SMILES: CCCCCC=CC(=O)OCC
Compound: 3-methylheptyl acetate
SMILES: CCCCC(C)CCOC(C)=O
Compound: 6-pentyloxan-2-one
SMILES: CCCCCC1CCCC(=O)O1
Compound: benzocyclobutene
SMILES: C1Cc2ccccc12
Compound: dodec-10-yn-1-ol
SMILES: CC#CCCCCCCCCCO
Compound: Quinupristin-dalfopristin
SMILES: CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1
Compound: 2-methylbutyl decanoate
SMILES: O(CC(C)CC)C(CCCCCCCCC)=O
Compound: 17beta-hydroxy-5beta-androst-1-en-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 6-methyl-2-heptanyl acetate
SMILES: CC(C)CCCC(C)OC(C)=O
Compound: 17beta-hydroxy-5beta-estran-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
Compound: ethyl (2Z)-but-2-enoate
SMILES: CCOC(=O)\C=C/C
Compound: 2-methyl-4-propyl-1,3-oxathiane
SMILES: CCCC1CCOC(C)S1
Compound: 2-phenylethyl pivalate
SMILES: CC(C)(C)C(=O)OCCc1ccccc1
Compound: N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc}
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O
Compound: ethyl 9-decenoate
SMILES: CCOC(=O)CCCCCCCC=C
Compound: lipid A 1-(2-aminoethyl diphosphate)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O
Compound: Quisqualic acid
SMILES: N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Compound: 3,8-dimethyldeca-4,6-diyne-3,8-diol
SMILES: CCC(C)(O)C#CC#CC(C)(O)CC
Compound: 1,3-oxathiane
SMILES: C1COCSC1
Compound: (1,2,3-trimethyl-2-cyclopropen-1-yl)benzene
SMILES: C=1C=CC=CC1C2(C(=C2C)C)C
Compound: 3-methylbutyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCCC(C)C
Compound: diethylene glycol diacetate
SMILES: CC(=O)OCCOCCOC(C)=O
Compound: 1,4-diacetoxybutane
SMILES: CC(=O)OCCCCOC(C)=O
Compound: acridine orange free base
SMILES: CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C
Compound: acridine red 3B
SMILES: C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC.Cl
Compound: (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O
Compound: (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O
Compound: (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O
Compound: acridine red 3B(1+)
SMILES: C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=[NH+]/C)NC
Compound: alcian yellow
SMILES: [Cl-].[Cl-].CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)N=Nc1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C
Compound: alcian yellow cation
SMILES: CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)\N=N\c1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C
Compound: alizarin blue
SMILES: Oc1c(O)c2ncccc2c2C(=O)c3ccccc3C(=O)c12
Compound: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: alizarin red S
SMILES: [Na+].Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O
Compound: LY-411575
SMILES: C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O
Compound: (R)-(+)-propranolol
SMILES: CC(C)NC[C@@H](O)COc1cccc2ccccc12
Compound: 1,3-diacetoxypropane
SMILES: CC(=O)OCCCOC(C)=O
Compound: 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
SMILES: Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O
Compound: pentyl acetate
SMILES: CCCCCOC(C)=O
Compound: 4-oxopentanal
SMILES: CC(=O)CCC=O
Compound: propyl hexanoate
SMILES: CCCCCC(=O)OCCC
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: alizarin cyanin BBS
SMILES: [Na+].[Na+].Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: diethyl malate
SMILES: CCOC(=O)CC(O)C(=O)OCC
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: N-ethylacetamide
SMILES: CCNC(C)=O
Compound: 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate
SMILES: Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
SMILES: Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: pentyl propanoate
SMILES: CCCCCOC(=O)CC
Compound: propyl octanoate
SMILES: CCCCCCCC(=O)OCCC
Compound: chromoxane cyanin R
SMILES: [Na+].[Na+].[Na+].CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O
Compound: 11-cyclopentylundecanoic acid
SMILES: OC(=O)CCCCCCCCCC1CCCC1
Compound: (2S)-2-heptanol
SMILES: CCCCC[C@H](C)O
Compound: 3-methyl-1-butyne
SMILES: CC(C)C#C
Compound: butyl octanoate
SMILES: CCCCCCCC(=O)OCCCC
Compound: 3-methylpentanol
SMILES: CCC(C)CCO
Compound: 1,1'-(propane-1,2-diyl)dibenzene
SMILES: CC(Cc1ccccc1)c1ccccc1
Compound: 1-butoxy-1-ethoxyethane
SMILES: CCCCOC(C)OCC
Compound: 4,5-dimethyl-2-pentadecyl-1,3-dioxolane
SMILES: CCCCCCCCCCCCCCCC1OC(C)C(C)O1
Compound: 3,4-bis(methoxycarbonyl)benzoic acid
SMILES: C1=CC(=CC(C(OC)=O)=C1C(OC)=O)C(O)=O
Compound: 2-decanyl propionate
SMILES: CCCCCCCCC(C)OC(=O)CC
Compound: chromoxane cyanin R(3-)
SMILES: CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O
Compound: diethyl fumarate
SMILES: CCOC(=O)\C=C\C(=O)OCC
Compound: chromoxane cyanin R free acid
SMILES: CC1=C\C(C=C(C(O)=O)C1=O)=C(\c1cc(C)c(O)c(c1)C(O)=O)c1ccccc1S(O)(=O)=O
Compound: 3-oxobutyl acetate
SMILES: CC(=O)CCOC(C)=O
Compound: N-icosanoylglycinate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O
Compound: 2-ethylhexyl acetate
SMILES: CCCCC(CC)COC(C)=O
Compound: chrome violet CG
SMILES: [Na+].[Na+].[Na+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O
Compound: 1alpha,2beta,25-trihydroxy vitamin D3
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C
Compound: aurintricarboxylate
SMILES: Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O
Compound: aurintricarboxylic acid
SMILES: OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Compound: aluminon
SMILES: [NH4+].[NH4+].[NH4+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O
Compound: UK 63598
SMILES: CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O
Compound: UK 65662
SMILES: CC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O
Compound: UK 63052
SMILES: CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O
Compound: YTM-T
SMILES: COc1cc2[nH]c(cc2cc1O)C(=O)n1ccc2c3cc([nH]c3c(O)cc12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)SC
Compound: Me-YTM-T
SMILES: C12=C3C(=C(C(=C1NC(=C2)C(SC)=O)OC)O)N(CC3)C(=O)C4=CC5=C(N4)C(=CC6=C5C(=CN6C(=O)C7=CC8=C(N7)C=C(C(=C8)O)OC)C)O
Compound: bicyclo[2.2.2]octane-2,6-dione
SMILES: O=C1CC2CCC1C(=O)C2
Compound: [(S)-3-oxocyclohexyl]acetic acid
SMILES: OC(=O)C[C@H]1CCCC(=O)C1
Compound: p-nitrobenzyl chloride
SMILES: [O-][N+](=O)c1ccc(CCl)cc1
Compound: S-(4-nitrobenzyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Compound: S-[2-hydroxy-3-(4-nitrophenoxy)propyl]glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(O)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Compound: phenethyl isobutyrate
SMILES: CC(C)C(=O)OCCc1ccccc1
Compound: N-docosanoylglycinate
SMILES: C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC
Compound: dibenzyl ether
SMILES: C(OCc1ccccc1)c1ccccc1
Compound: N-tetracosanoylglycinate
SMILES: C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC
Compound: phenethyl butyrate
SMILES: CCCC(=O)OCCc1ccccc1
Compound: N-hexacosanoylglycinate
SMILES: C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC
Compound: 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 4-butyl-gamma-butyrolactone
SMILES: CCCCC1COC(=O)C1
Compound: 2-phenylethyl formate
SMILES: O=COCCc1ccccc1
Compound: isoamyl propanoate
SMILES: CCC(=O)OCCC(C)C
Compound: lipid A 4'-(2-aminoethyl diphosphate)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)OP(O)(=O)OCCN
Compound: isobutyl hexanoate
SMILES: CCCCCC(=O)OCC(C)C
Compound: isoamyl butyrate
SMILES: CCCC(=O)OCCC(C)C
Compound: lipid A 1,4'-bis(2-aminoethyl diphosphate)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)OP(O)(=O)OCCN
Compound: juvenile hormone I acid
SMILES: CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(O)=O
Compound: ethyl octanoate
SMILES: CCCCCCCC(=O)OCC
Compound: ethyl laurate
SMILES: CCCCCCCCCCCC(=O)OCC
Compound: ethyl 3-hydroxytridecanoate
SMILES: CCCCCCCCCCC(O)CC(=O)OCC
Compound: butyl butanoate
SMILES: CCCCOC(=O)CCC
Compound: ethyl decanoate
SMILES: O(C(CCCCCCCCC)=O)CC
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[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]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: methyl octanoate
SMILES: CCCCCCCC(=O)OC
Compound: (R)-2-hydroxy-4-methylpentanoyl-CoA
SMILES: CC(C)C[C@@H](O)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: 2-octanone
SMILES: CCCCCCC(C)=O
Compound: 11-cis-retinoate
SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O
Compound: 4-methylpent-2-enoyl-CoA
SMILES: CC(C)C=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: methyl gamma-D-aspartate
SMILES: C(=O)(O)[C@@H](CC(OC)=O)N
Compound: lithocholyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(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: 3-pyridinol
SMILES: Oc1cccnc1
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-Galp-(1->4)-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)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: tetratriacontane
SMILES: C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(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]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)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(O)O[C@@H]5CO)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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[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](O)[C@H](O)[C@@H]1O
Compound: 5-epi-valiolone 7-phosphate
SMILES: O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP(O)(O)=O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[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)-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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: trans-caffeoyl-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\c1ccc(O)c(O)c1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: dihydrocaffeoyl-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)CCc1ccc(O)c(O)c1