MonarchInit/C3PO huggingface dataset:
Compound: Officinalisnin I
SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ethylenebis(dithiocarbamate)
SMILES: [S-]C(=S)NCCNC([S-])=S
Compound: (E)-2-methylpentadec-2-enoyl-CoA(4-)
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: alpha-NADH
SMILES: NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: alpha-NADPH
SMILES: NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: rosuvastatin(1-)
SMILES: CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO
Compound: spectinomycin(2+)
SMILES: C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Compound: 2,4,6-trinitroxylene
SMILES: Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: SR12813
SMILES: CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
Compound: oltipraz
SMILES: Cc1c(ssc1=S)-c1cnccn1
Compound: Ohioensin-A
SMILES: Oc1ccc-2c(c1)[C@@H]1Oc3ccccc3[C@H]3CC(=O)c4c(O)cc(O)c-2c4[C@@H]13
Compound: musk xylene
SMILES: Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: 1,8-dihydroxy-4-nitroxanthen-9-one
SMILES: Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O
Compound: methyl hexanoate
SMILES: CCCCCC(=O)OC
Compound: ethoxyquin
SMILES: CCOc1ccc2NC(C)(C)C=C(C)c2c1
Compound: diisopropyl methylphosphonate
SMILES: CC(C)OP(C)(=O)OC(C)C
Compound: CL-20
SMILES: [O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 1-palmitoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
Compound: 1-stearoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
Compound: okanin
SMILES: Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O
Compound: beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN
SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2C(N)=O)[C@H](O)[C@@H](O)[C@@H]1NC=O
Compound: alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN
SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC=O)[C@@H](C)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](NC(C)=O)[C@@H](O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O
Compound: 2-oleoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: olanzapine
SMILES: N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C
Compound: neopikromycin(1+)
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: novapikromycin(1+)
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: methymycin(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: neomethymycin(1+)
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: novamethymycin(1+)
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: etidronic acid(2-)
SMILES: CC(O)(P(O)([O-])=O)P(O)([O-])=O
Compound: 1-palmityl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: CDP-dipalmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC
Compound: isotridecanoic acid
SMILES: CC(C)CCCCCCCCCC(O)=O
Compound: Olaxoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Compound: bicyclo[3.3.0]oct-2-ene
SMILES: C1CC2CC=CC2C1
Compound: ramiprilat
SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[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]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]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
Compound: (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
Compound: (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
Compound: (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[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]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@@H]3[C@@H](O)CO)O[C@@H]2CO)[C@@H]1O
Compound: (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O
Compound: (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O
Compound: (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
Compound: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo
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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO
Compound: tricaproin
SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
Compound: 2,3-dihexanoyl-sn-glycerol
SMILES: CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
Compound: tricaprin
SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Compound: trilaurin
SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Compound: Oleanoglycotoxin-A
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: 2,3-didodecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC
Compound: trimyristin
SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Compound: 2,3-dimyristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC
Compound: tripalmitin
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 2,3-dipalmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 2,3-distearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: 2-amino-2-phenylacetonitrile
SMILES: NC(C#N)c1ccccc1
Compound: D-alpha-phenylglycine zwitterion
SMILES: [NH3+][C@@H](C([O-])=O)c1ccccc1
Compound: 2-aminopentanenitrile
SMILES: CCCC(N)C#N
Compound: 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate
SMILES: CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1
Compound: (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O
Compound: (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)=O
Compound: (R)-citalopram(1+)
SMILES: C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: escitalopram(1+)
SMILES: C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
SMILES: C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: (3S)-3-hydroxy-L-lysine(1+)
SMILES: [NH3+]CCC[C@H](O)[C@H]([NH3+])C([O-])=O
Compound: (4R)-4-hydroxy-L-lysine(1+)
SMILES: [NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O
Compound: (3S)-3-hydroxy-L-ornithine(1+)
SMILES: [NH3+]CC[C@H](O)[C@H]([NH3+])C([O-])=O
Compound: (11Z)-icos-11-en-1-ol
SMILES: CCCCCCCC\C=C/CCCCCCCCCCO
Compound: tetracosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCO
Compound: dotriacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: tetratriacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: (13Z)-docosen-1-ol
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCO
Compound: tetradecan-1-ol
SMILES: CCCCCCCCCCCCCCO
Compound: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: (E)-4-hydroxynon-2-enal dimethyl acetal
SMILES: CCCCCC(O)\C=C\C(OC)OC
Compound: 4-bromophenyl phenyl ether
SMILES: Brc1ccc(Oc2ccccc2)cc1
Compound: (R)-citalopram hydrobromide
SMILES: Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: escitalopram hydrobromide
SMILES: Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: 4-amino-2,6-dinitrotoluene
SMILES: Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O
Compound: beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt
SMILES: CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(=O)CC)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(=O)CC)[C@H](O)[C@H]1O)C(O)=O
Compound: (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C([O-])=O
Compound: nitroflurbiprofen
SMILES: C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2
Compound: 1-palmitylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
SMILES: CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Compound: alpha-(4-hydroxyphenyl)-N-tert-butylnitrone
SMILES: CC(C)(C)[N+](\[O-])=C\c1ccc(O)cc1
Compound: 15-methylhexadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCO
Compound: 13-methyltetradecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCO
Compound: alpha-D-Glcp-(1->2)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: 11-methyldodecan-1-ol
SMILES: CC(C)CCCCCCCCCCO
Compound: p-coutaric acid
SMILES: OC(C(OC(=O)C=Cc1ccc(O)cc1)C(O)=O)C(O)=O
Compound: beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: dextrobupivacaine hydrochloride (anhydrous)
SMILES: Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
Compound: 1-undecene
SMILES: CCCCCCCCCC=C
Compound: 2,5-dimethylundecane
SMILES: CCCCCCC(C)CCC(C)C
Compound: dihexadecanoyl phosphatidate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC
Compound: beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc
SMILES: C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O
Compound: beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc
SMILES: C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)C(N)=O)[C@H](O)[C@H]5NC(C)=O)C(N)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O
Compound: levobupivacaine hydrochloride hydrate
SMILES: O.Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: dextrobupivacaine hydrochloride hydrate
SMILES: O.Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
Compound: 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium
SMILES: CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C
Compound: 2-iminopropanoate
SMILES: CC(=N)C([O-])=O
Compound: levobupivacaine(1+)
SMILES: CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: dextrobupivacaine(1+)
SMILES: CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
Compound: C32 phosphomycoketide
SMILES: CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O
Compound: HexCer(d18:1/16:0)
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tetracosanoyl hexosylceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-oleylglycerone 3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: 1-dodecylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: 1-tetradecylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: pentadecan-1-ol
SMILES: CCCCCCCCCCCCCCCO
Compound: 1-pentadecylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: oleuropein
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=C(C3)O)O)=C/C
Compound: heptadecan-1-ol
SMILES: CCCCCCCCCCCCCCCCCO
Compound: 1-heptadecylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: 1-octadecylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: (9Z,12Z,15Z)-octadecatrien-1-ol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCO
Compound: 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O
Compound: alpha-D-mannosyl phosphomycoketide
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: C32 mycoketide
SMILES: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO
Compound: beta-D-mannosyl C30-phosphomycoketide
SMILES: CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: C30 phosphomycoketide
SMILES: CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O
Compound: (3S)-3-hydroxy-L-lysine
SMILES: NCCC[C@H](O)[C@H](N)C(O)=O
Compound: (4R)-4-hydroxy-L-lysine
SMILES: NCC[C@@H](O)C[C@H](N)C(O)=O
Compound: beta-D-mannosyl C35-phosphodolichol
SMILES: CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: C35-phosphodolichol
SMILES: CC(CCOP(O)(O)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: beta-D-mannosyl (4S)-4-methylheptacosyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (3S)-3-hydroxy-L-ornithine
SMILES: NCC[C@H](O)[C@H](N)C(O)=O
Compound: ginsenoside Mx
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ginsenoside Mc
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: 1-oleoylglycerone 3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O
Compound: 1-linoleoylglycerone 3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O
Compound: 1-arachidonoylglycerone 3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O
Compound: (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O
Compound: 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate
SMILES: COc1ccccc1OCC(O)COC(N)=O
Compound: (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O
Compound: (R)-methocarbamol
SMILES: COc1ccccc1OC[C@@H](O)COC(N)=O
Compound: (S)-methocarbamol
SMILES: COc1ccccc1OC[C@H](O)COC(N)=O
Compound: (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 1,3,5-octatriene
SMILES: CCC=CC=CC=C
Compound: 1-tetradecene
SMILES: CCCCCCCCCCCCC=C
Compound: 1-pentadecene
SMILES: CCCCCCCCCCCCCC=C
Compound: 1-hexadecene
SMILES: CCCCCCCCCCCCCCC=C
Compound: 2,2,4,6,6-pentamethylheptane
SMILES: CC(CC(C)(C)C)CC(C)(C)C
Compound: oligomycin B
SMILES: CC[C@@H]1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C
Compound: 2,4,6,10-tetramethylpentadecane
SMILES: CCCCCC(C)CCCC(C)CC(C)CC(C)C
Compound: 3-ethyltoluene
SMILES: CCc1cccc(C)c1
Compound: 5-phenylundecane
SMILES: CCCCCCC(CCCC)c1ccccc1
Compound: 6-phenylundecane
SMILES: CCCCCC(CCCCC)c1ccccc1
Compound: 5-phenyldodecane
SMILES: CCCCCCCC(CCCC)c1ccccc1
Compound: 6-phenyldodecane
SMILES: CCCCCCC(CCCCC)c1ccccc1
Compound: 3-methyl-2-butanol
SMILES: CC(C)C(C)O
Compound: oligomycin C
SMILES: CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C
Compound: 3-methyl-2-pentanol
SMILES: CCC(C)C(C)O
Compound: (9Z,12Z)-hexadecadienoic acid
SMILES: CCC\C=C/C\C=C/CCCCCCCC(O)=O
Compound: (17Z)-hexacosenoic acid
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(O)=O
Compound: (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Compound: (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
Compound: (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
Compound: oligomycin D
SMILES: [C@@H]1([C@H](CC[C@]2(O1)C[C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(O)C)=O)=O)C)C[C@H](O)C
Compound: (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
Compound: (13Z,16Z,19Z,22Z)-octacosatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
Compound: (15Z,18Z,21Z,24Z)-triacontatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O
Compound: (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O
Compound: (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)=O
Compound: trans-9-octadecenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
Compound: (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O
Compound: ebselen
SMILES: O=c1n([se]c2ccccc12)-c1ccccc1
Compound: (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: trans-2-pentadecenoyl-CoA(4-)
SMILES: CCCCCCCCCCCC\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: (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: undecanoyl-CoA(4-)
SMILES: CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-undecenoyl-CoA(4-)
SMILES: CCCCCCCC\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: (2E,9Z)-hexadecadienoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCC\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: trans-2-heptadecenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC\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: (2E,9E)-octadecadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C\CCCCC\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: (2E,9Z)-octadecadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCC\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: ent-crizotinib
SMILES: C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Compound: SCH51344
SMILES: COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1
Compound: (2S)-2-methylpentadecanoyl-CoA
SMILES: CCCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,9Z,12Z)-octadecatrienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCC\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: (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=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: 1,1'-dioleyl 2,2'-dilysocardiolipin
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: trioleoyl 2-monolysocardiolipin
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: rac-crizotinib
SMILES: CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Compound: 2,3,7,8-tetrabromodibenzodioxine
SMILES: Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br
Compound: zirconium tetrachloride
SMILES: Cl[Zr](Cl)(Cl)Cl
Compound: trovafloxacin mesylate
SMILES: CS(O)(=O)=O.N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: trovafloxacin(1+)
SMILES: [NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: tropisetron hydrochloride
SMILES: Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Compound: tropisetron(1+)
SMILES: C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Compound: tranilast
SMILES: COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC
Compound: (5Z,8Z,11Z,14Z)-icosatetraen-1-ol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO
Compound: (8Z,11Z,14Z)-icosatrien-1-ol
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO
Compound: 1-hexadecyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O
Compound: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILES: NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (S)-tosufloxacin
SMILES: N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (2S)-2-acetamido-4-aminobutanoic acid
SMILES: CC(=O)N[C@@H](CCN)C(O)=O
Compound: (R)-tosufloxacin
SMILES: N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: 2-[(diphenylmethyl)sulfinyl]acetamide
SMILES: NC(=O)CS(=O)C(c1ccccc1)c1ccccc1
Compound: 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium
SMILES: [NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (2S)-2-acetamido-4-aminobutanoic acid zwitterion
SMILES: CC(=O)N[C@@H](CC[NH3+])C([O-])=O
Compound: armodafinil
SMILES: NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
Compound: (S)-modafinil
SMILES: NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1
Compound: 2-oleoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O
Compound: (S)-tosufloxacin(1+)
SMILES: [NH3+][C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (R)-tosufloxacin(1+)
SMILES: [NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)]-L-glycero-alpha-D-manno-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
Compound: (S)-tosufloxacin tosylate hydrate
SMILES: O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: 16alpha-hydroxyestrone
SMILES: [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Compound: (3R,5S)-fluvastatin(1-)
SMILES: CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (3S,5R)-fluvastatin(1-)
SMILES: CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (3R,5S)-fluvastatin sodium
SMILES: [Na+].CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (3S,5R)-fluvastatin sodium
SMILES: [Na+].CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (R)-tosufloxacin tosylate hydrate
SMILES: O.Cc1ccc(cc1)S([O-])(=O)=O.[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: tosufloxacin tosylate
SMILES: Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (S)-tosufloxacin tosylate
SMILES: Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (R)-tosufloxacin tosylate
SMILES: Cc1ccc(cc1)S(O)(=O)=O.N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)
SMILES: [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O
Compound: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: terbinafine hydrochloride
SMILES: Cl.CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
Compound: terbinafine(1+)
SMILES: C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
Compound: 7-hydroxyisoflavone(1-)
SMILES: [O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O
Compound: senecionine(1+)
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23
Compound: norajmaline(1+)
SMILES: CC[C@@H]1[C@@H](O)[NH+]2C3C[C@]45[C@H](O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51
Compound: 1,3-dipalmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
Compound: 5-oxido-6-methylpyridinium-3,4-dicarboxylate
SMILES: Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-]
Compound: 2',3,4,4',6'-pentahydroxychalcone(1-)
SMILES: Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1
Compound: 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitoyl-3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
Compound: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
Compound: alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-GlcpNAc-(1->2)-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)OP(O)(=O)OCCN
Compound: alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@H](CO)OP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-GlcpNAc-(1->2)-3,6-diPEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp
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]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@H](CO)OP(O)(=O)OCCN)[C@@H](O)[C@@H]1OP(O)(=O)OCCN
Compound: trans-2-pentadecenoyl-CoA
SMILES: CCCCCCCCCCCC\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: 1-piperideine-2-carboxylic acid zwitterion
SMILES: [O-]C(=O)C1=[NH+]CCCC1
Compound: isonocardicin A(2-)
SMILES: N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\[O-])=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O
Compound: 2-aminomuconic 6-semialdehyde zwitterion
SMILES: [NH3+]\C(=C\C=C/C=O)C([O-])=O
Compound: Para-LP-01
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
Compound: dihydrophloroglucinol(1-)
SMILES: OC1CC([O-])=CC(=O)C1
Compound: sulochrin(1-)
SMILES: COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-]
Compound: apiin(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: 2'-O-methyllicodione(1-)
SMILES: COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1
Compound: protoaphin aglucone(1-)
SMILES: C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12
Compound: 2',4,4',6'-tetrahydroxychalcone(1-)
SMILES: Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2[O-])cc1
Compound: 2-oleoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: 2,3',4,6-tetrahydroxybenzophenone(1-)
SMILES: Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-]
Compound: novapikromycin
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
SMILES: CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(O)=O
Compound: (R)-nafenopin
SMILES: CC(C)(Oc1ccc(cc1)[C@H]1CCCc2ccccc12)C(O)=O
Compound: (S)-nafenopin
SMILES: CC(C)(Oc1ccc(cc1)[C@@H]1CCCc2ccccc12)C(O)=O
Compound: novamethymycin
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: (3R)-3-carboxy-3-hydroxypropanoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(O)=O
Compound: perindopril arginine
SMILES: N[C@@H](CCCNC(N)=N)C(O)=O.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC
Compound: 4-oxoproline zwitterion
SMILES: [O-]C(=O)C1CC(=O)C[NH2+]1
Compound: 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-)
SMILES: Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O
Compound: nocardicin A(2-)
SMILES: [NH3+][C@H](CCOc1ccc(cc1)C(=N\[O-])\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O
Compound: emodin(1-)
SMILES: Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1
Compound: pyrroloquinoline quinol(4-)
SMILES: Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O
Compound: L-3-oxoalanine zwitterion
SMILES: [NH3+][C@@H](C=O)C([O-])=O
Compound: pulcherriminate(2-)
SMILES: CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-]
Compound: 2,4-divinyl protochlorophyllide a(1-)
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: Olivacine
SMILES: Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12
Compound: primary fluorescent chlorophyll catabolite(1-)
SMILES: [H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C([C@@H](C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)N1
Compound: luteolin 7-O-beta-D-glucosiduronate(2-)
SMILES: O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O
Compound: queuine(1+)
SMILES: Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1
Compound: epoxyqueuine(1+)
SMILES: Nc1nc2[nH]cc(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1
Compound: 1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(C)=O
Compound: 1-palmityl-2-acetyl-3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(C)=O
Compound: 1-palmityl-2-acetyl-3-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(C)=O
Compound: 1-hexadecyl-2-acetyl-3-decanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC)OC(C)=O
Compound: 1-palmityl-2-acetyl-3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(C)=O
Compound: 1-palmityl-2-acetyl-3-lauroyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O
Compound: 1-palmityl-2-acetyl-3-capryloyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(C)=O
Compound: 1,2-dioleoyl-3-linoleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-3-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-3-lauroyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2'-hydroxyformononetin(1-)
SMILES: COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O
Compound: formononetin(1-)
SMILES: COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O
Compound: L-mimosine zwitterion
SMILES: C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)O
Compound: Olopatadine
SMILES: CN(C)CC\C=C1/c2ccccc2COc2ccc(CC(O)=O)cc12
Compound: 3-mercaptohexanol
SMILES: CCCC(S)CCO
Compound: (3beta,5alpha)-ergosta-8,22-dien-3-ol
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
Compound: peloruside A
SMILES: CC[C@H](CO)\C=C(\C)[C@H]1C[C@@H](C[C@@H](O)C(C)(C)[C@]2(O)O[C@@H](C[C@H](OC)[C@@H]2O)C[C@H](OC)[C@@H](O)C(=O)O1)OC
Compound: CTBT
SMILES: Clc1ccc2c(c1)nnc1nnnn21
Compound: 1-arachidonoyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-arachidonyl-2-palmityl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-hexadecyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCO[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: oxiconazole(1+)
SMILES: Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: olsalazine
SMILES: OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O
Compound: nitromethane
SMILES: C[N+]([O-])=O
Compound: S-nitroso-N-acetyl-D-penicillamine
SMILES: CC(=O)N[C@@H](C(O)=O)C(C)(C)SN=O
Compound: diethylamine NONOate
SMILES: CCNCC.CCN(CC)N(O)N=O
Compound: 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-)
SMILES: COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O
Compound: licodione(1-)
SMILES: Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1
Compound: xanthoaphin(1-)
SMILES: C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31
Compound: NONOate(1-)
SMILES: CCN(CC)N([O-])N=O
Compound: 1,1-diethyl-2-hydroxy-3-oxotriazane
SMILES: CCN(CC)N(O)N=O
Compound: oxymetazoline(1+)
SMILES: Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C
Compound: sodium dihydrogen arsenate
SMILES: [Na+].O[As](O)([O-])=O
Compound: apigenin 7-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-decanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O
Compound: 17-O-acetylnorajmaline(1+)
SMILES: CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O
Compound: 1-decanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: bergaptol(1-)
SMILES: [O-]c1c2ccoc2cc2oc(=O)ccc12
Compound: tenovin-6
SMILES: CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
Compound: Ondansetron
SMILES: Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Compound: cadmium nitrate
SMILES: [Cd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
SMILES: COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: dexverapamil
SMILES: COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: ossamycin
SMILES: CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)\C=C\[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4CC[C@@H]([C@H](C)O4)N(C)C)[C@@H](O)[C@](C)(O)CCCCC\C=C\[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
Compound: (S)-verapamil
SMILES: COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: dexverapamil(1+)
SMILES: COc1ccc(CC[NH+](C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: dexverapamil hydrochloride
SMILES: Cl.COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: Ondansetron hydrochloride
SMILES: C=12C=3C(=CC=CC3)N(C1CCC(C2=O)CN4C(=NC=C4)C)C.Cl.O.O
Compound: adenosine 2'-phosphate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O
Compound: (S)-verapamil hydrochloride
SMILES: Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Compound: bongkrekic acid
SMILES: CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC(O)=O)=C/C(O)=O)C(\C)=C/C=C(\C)C(O)=O
Compound: 1-palmitoyl-2-(10-hydroperoxy-8E-octadecenoyl)-sn-glycero-3-phosphocholine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C(CCCCCCCC)OO
Compound: ononin
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O
Compound: 8-azaadenine
SMILES: Nc1ncnc2[nH]nnc12
Compound: LTX-109
SMILES: CC(C)(C)c1[nH]c2c(cc(cc2c1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccccc1)C(C)(C)C)C(C)(C)C
Compound: 1-palmitoyl-2-[(10E)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(OO)\C=C\CCCCCCC
Compound: 9-hydroperoxy-10E-octadecenoate
SMILES: CCCCCCC\C=C\C(CCCCCCCC([O-])=O)OO
Compound: 10-hydroperoxy-8E-octadecenoate
SMILES: CCCCCCCCC(OO)\C=C\CCCCCCC([O-])=O
Compound: 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O
Compound: lejimalide A
SMILES: CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CNC(=O)[C@H](CO)NC=O
Compound: lejimalide B
SMILES: CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C(C)\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CNC(=O)[C@H](CO)NC=O
Compound: Onopordopicrin
SMILES: C\C1=C/CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO
Compound: KP1019
SMILES: c1[nH+][nH]c2ccccc12.Cl[Ru-3](Cl)(Cl)(Cl)([n+]1cc2ccccc2[nH]1)[n+]1cc2ccccc2[nH]1
Compound: piperidin-2-one
SMILES: O=C1CCCCN1
Compound: syringomycin E
SMILES: CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC1=O)=C\C)[C@H](O)C(O)=O)[C@H](O)CCl
Compound: daidzein(1-)
SMILES: Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O
Compound: 2,4,6-trihydroxybenzophenone(1-)
SMILES: Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1
Compound: cytidine 2'-phosphate(2-)
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1
Compound: 3,6-dichlorocatechol(1-)
SMILES: Oc1c(Cl)ccc(Cl)c1[O-]
Compound: 8-epi-prostaglandin F2alpha(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O
Compound: 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-)
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O
Compound: ophiobolin A
SMILES: [H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C
Compound: 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-)
SMILES: COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O
Compound: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ilicicolin H
SMILES: C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1
Compound: sodium selenide
SMILES: [Na+].[Na+].[Se--]
Compound: SCH-351591
SMILES: COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(nc12)C(F)(F)F
Compound: sodium selenate
SMILES: [Na+].[Na+].[O-][Se]([O-])(=O)=O
Compound: 1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
SMILES: Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: tetrindole mesylate
SMILES: CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1
Compound: orbencarb
SMILES: CCN(CC)C(=O)SCc1ccccc1Cl
Compound: sulfaphenazole
SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Compound: (R)-tetrindole mesylate
SMILES: CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1
Compound: (S)-tetrindole mesylate
SMILES: CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1
Compound: 1-hexadecyl-2-ammonio-2-deoxy-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO
Compound: 1-O-palmityl-2-desoxy-2-amino-sn-glycero-3-phosphate(1-)
SMILES: CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])COP([O-])([O-])=O