MonarchInit/C3PO huggingface dataset:
Compound: procyanidin B3
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: palmityl stearate
SMILES: C(CCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)=O)C
Compound: procyanidin B2
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: procyanidin B1
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: L-erythro-3-methylmalyl-CoA(5-)
SMILES: C[C@@H]([C@@H](O)C([O-])=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: mesaconyl-CoA(5-)
SMILES: C\C(=C/C([O-])=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: 3-methylfumaryl-CoA(5-)
SMILES: 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)C([O-])=O
Compound: (3R)-citramalyl-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@@](C)(O)C([O-])=O
Compound: holothurin A3(1-)
SMILES: [H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O
Compound: holothurin A3 acid
SMILES: [H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O
Compound: Nicotyrine
SMILES: Cn1cccc1-c1cccnc1
Compound: holothurin A4(1-)
SMILES: [H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O
Compound: holothurin A4 acid
SMILES: [H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O
Compound: arecatannin B1
SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4ccc(O)c(O)c4)c(O)cc(O)c13)c1ccc(O)c(O)c1)c2O
Compound: procyanidin C1
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: procyanidin C2
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: procyanidin B2 3'-O-gallate
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: 4-(4-nitrophenylazo)aniline
SMILES: Nc1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O
Compound: nifedipine
SMILES: COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC
Compound: 5-(2-methoxy-2-oxoethyl)uridine 5'-monophosphate
SMILES: COC(=O)Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: procyanidin B1 3-O-gallate
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: procyanidin B2 3-O-gallate
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: procyanidin B1 3'-O-gallate
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: 5-(carboxymethyl)uridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O
Compound: procyanidin B4 3'-O-gallate
SMILES: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: procyanidin B3 3-O-gallate
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: 5-(carboxymethyl)uridine 5'-monophosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O
Compound: 5-(carboxymethyl)uridine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O
Compound: Nifurtimox
SMILES: CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+]([O-])=O
Compound: (-)-epicatechin-(4alpha->8)-(-)-epicatechin-3'-O-gallate
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: (-)-epicatechin-(4alpha->8)-(-)-epicatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: procyanidin B3 3'-O-gallate
SMILES: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: procyanidin B4 3-O-gallate
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: (+)-gallocatechin-(4alpha->8)-(+)-catechin
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: (2S,3R)-capreomycidine(1+)
SMILES: [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O
Compound: (+)-gallocatechin-(4alpha->8)-(-)-epicatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: (+)-catechin-(4alpha->8)-(-)-epigallocatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: (+)-gallocatechin-(4beta->8)-(+)-catechin
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: (-)-epigallocatechin-(4beta->8)-(-)-epicatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: nigakihemiacetal A
SMILES: [H][C@]12C[C@@]3([H])[C@H](C)C=C(OC)C(=O)[C@]3(C)[C@@]3([H])[C@H](O)[C@@H](OC)[C@@](C)(O)[C@]([H])(CC(O)O1)[C@]23C
Compound: (-)-epicatechin-(4beta->8)-(-)-epigallocatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: (+)-gallocatechin-(4alpha->6)-(+)-catechin
SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O
Compound: (-)-epicatechin-(4beta->8)-(+)-gallocatechin
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: (-)-epigallocatechin-(4beta->6)-(+)-catechin
SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O
Compound: (+)-catechin-(4alpha->6)-(+)-gallocatechin
SMILES: O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O
Compound: delphinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C/c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: delphinidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: delphinidin 3-O-(6-O-acetyl-beta-D-glucoside)
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: dT21
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: dT6
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: 1,3-dipalmitoyl-2-oleoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: malvidin 3-O-(6-O-acetyl-beta-D-glucoside)
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: nigericin
SMILES: [H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C
Compound: (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid
SMILES: CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O
Compound: malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid
SMILES: CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O
Compound: malvidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: dC21
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)O2)c(=O)n1
Compound: (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid
SMILES: CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC(O)=O
Compound: peonidin 3-O-(6-O-acetyl-beta-D-glucoside)
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: dG15
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1
Compound: A8dT5A8
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: nigerose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid
SMILES: CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: dU5
SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O
Compound: (R)-mecoprop
SMILES: C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O
Compound: 2-(4-chloro-2-methylphenoxy)propanoic acid
SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O
Compound: D-glucosaminic acid 6-phosphate(2-)
SMILES: [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O
Compound: peonidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: peonidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: petunidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: petunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
SMILES: COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: Nigrifactin
SMILES: C\C=C\C=C\C=C\C1=NCCCC1
Compound: dT2
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (S)-mecoprop
SMILES: C[C@H](Oc1ccc(Cl)cc1C)C(O)=O
Compound: dT12
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate
SMILES: O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O
Compound: genkwanin
SMILES: COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1
Compound: cuevaene A(1-)
SMILES: COC(\C=C\C([O-])=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12
Compound: Niguldipine
SMILES: COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1
Compound: kaempferol 3-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
SMILES: COc1cccc(c1)C1(O)CCCCC1CN(C)C
Compound: kaempferol 5-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: kaempferol 7-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: (R,R)-tramadol
SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C
Compound: luteolin 3'-O-glucuronide
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: luteolin 5-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)cc3oc(cc(=O)c23)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-arachidonoyl-3-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: nilutamide
SMILES: CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Compound: carminomycin(1+)
SMILES: C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O
Compound: (S,S)-tramadol
SMILES: COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C
Compound: (R,R)-tramadol hydrochloride
SMILES: Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C
Compound: (S,S)-tramadol hydrochloride
SMILES: Cl.COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C
Compound: 1,3-dioleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (R,R)-tramadol(1+)
SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C
Compound: (S,S)-tramadol(1+)
SMILES: COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C
Compound: (+)-taxifolin 3-O-beta-D-xylopyranoside
SMILES: O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: (+)-taxifolin 3-O-alpha-L-arabinofuranoside
SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: (-)-taxifolin 3-O-beta-D-xylopyranoside
SMILES: O[C@@H]1CO[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: (+)-taxifolin 3-O-beta-D-arabinopyranoside
SMILES: O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: (+)-epitaxifolin 3-O-alpha-D-arabinopyranoside
SMILES: O[C@@H]1CO[C@H](O[C@@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: (+)-taxifolin 3-O-alpha-D-arabinopyranoside
SMILES: O[C@@H]1CO[C@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: (-)-epitaxifolin
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: (-)-epitaxifolin 3-O-alpha-D-arabinopyranoside
SMILES: O[C@@H]1CO[C@H](O[C@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: (+)-taxifolin 3-O-alpha-L-arabinopyranoside
SMILES: O[C@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: nimodipine
SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C
Compound: isorhamnetin 3-O-beta-D-glucopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: isorhamnetin 3-O-beta-D-galactopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: isorhamnetin 7-O-beta-D-glucopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O
Compound: 1-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
Compound: isorhamnetin 3-O-beta-L-glucopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: nimustine hydrochloride
SMILES: Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
Compound: 3'-O-methyltricetin 3-O-alpha-L-rhamnopyranoside
SMILES: COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: isorhamnetin 7-O-beta-L-glucopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c(=O)c1O
Compound: isorhamnetin 3-O-beta-L-galactopyranoside
SMILES: COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: isorhamnetin 4'-O-beta-L-glucopyranoside
SMILES: COc1cc(ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: Nitidine
SMILES: COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC
Compound: isorhamnetin 4'-O-beta-D-glucopyranoside
SMILES: COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC
Compound: jalapinolic acid
SMILES: CCCCC[C@H](O)CCCCCCCCCC(O)=O
Compound: (6S,7R)-2-azaspiro[5.5]undecan-7-ol
SMILES: O[C@@H]1CCCC[C@@]11CCCNC1
Compound: kaempferol 7-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: kaempferol 3-O-beta-L-glucopyranoside
SMILES: OC[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 7-O-beta-D-galactopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: kaempferol 4'-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: kaempferol 3-O-beta-D-allopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O
Compound: kaempferol 3-O-alpha-L-glucopyranoside
SMILES: OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: kaempferol 3-O-beta-D-glucofuranoside
SMILES: OC[C@@H](O)[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: A2'p5'A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: kaempferol 5-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: A3'p5'A3'p5'A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: pppA2'p5'A2'p5'A2'p5'A2'p5'4A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@@H]4[C@H](O)[C@@H](COP(O)(=O)O[C@@H]5[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]5n5cnc6c(N)ncnc56)O[C@H]4n4cnc5c(N)ncnc45)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: kaempferol 5-O-beta-L-glucopyranoside
SMILES: OC[C@@H]1O[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@@H](O)[C@H](O)[C@H]1O
Compound: myricetin 3-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: myricetin 5-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4cc(O)c(O)c(O)c4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: myricetin 7-O-glucuronide
SMILES: O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: nitrazepam
SMILES: [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
Compound: N-(deoxyguanosin-8-yl)-2-acetylaminofluorene
SMILES: CC(=O)N(c1nc2c(nc(N)[nH]c2=O)n1[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccc-2c(Cc3ccccc-23)c1
Compound: myricetin 3-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N-(deoxyguanosin-8-yl)-2-aminofluorene
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Nc3ccc-4c(Cc5ccccc-45)c3)nc2c(=O)[nH]1
Compound: myricetin 3-O-beta-D-galactopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: myricetin 3'-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: myricetin 3-O-beta-L-galactopyranoside
SMILES: OC[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 8-oxo-ETE
SMILES: CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC(O)=O
Compound: nitrendipine
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
Compound: myricetin 7-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: myricetin 3-O-alpha-L-glucopyranoside
SMILES: OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
Compound: (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid
SMILES: CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC(O)=O
Compound: myricetin 3-O-alpha-D-glucopyranoside
SMILES: OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2,3-dioleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC(O)=O
Compound: myricetin 3'-O-alpha-D-glucopyranoside
SMILES: OC[C@H]1O[C@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: myricetin 4'-O-alpha-D-glucopyranoside
SMILES: OC[C@H]1O[C@H](Oc2c(O)cc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (8E,10S)-10-hydroxy-8-octadecenoic acid
SMILES: CCCCCCCC[C@H](O)\C=C\CCCCCCC(O)=O
Compound: 5'-CTGCAGAATTCTGGTACCA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: (8E,10S)-10-hydroperoxy-8-octadecenoic acid
SMILES: CCCCCCCC[C@H](OO)\C=C\CCCCCCC(O)=O
Compound: iron(2+) sulfate (anhydrous)
SMILES: [Fe++].[O-]S([O-])(=O)=O
Compound: (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O
Compound: iron(2+) sulfate monohydrate
SMILES: O.[Fe++].[O-]S([O-])(=O)=O
Compound: iron(2+) sulfate heptahydrate
SMILES: O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O
Compound: phytyl diphosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: phytyl phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(O)=O
Compound: quercetin 4'-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-keto-3-deoxy-L-galactonic acid
SMILES: OC[C@H](O)[C@@H](O)CC(=O)C(O)=O
Compound: 1,2,3-tripalmitoleoylglycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: dihydrodaidzein
SMILES: Oc1ccc(cc1)C1COc2cc(O)ccc2C1=O
Compound: 3-deoxy-L-threo-hex-2-ulopyranosonic acid
SMILES: O[C@H]1COC(O)(C[C@@H]1O)C(O)=O
Compound: 1,2,3-trilinoleoylglycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,2,3-trilinolenoylglycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1,3-dioleoyl-2-palmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitoyl-2,3-dioleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dioleoyl-3-palmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,3-dipalmitoleoylglycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1,3-dilinoleoylglycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: (2S,3R)-capreomycidine
SMILES: N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O
Compound: 1,3-dilinolenoylglycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 2,3-dipalmitoleoyl-sn-glycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 2,3-dilinoleoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 2,3-dilinolenoyl-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 3-methylfumaryl-CoA
SMILES: 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)C(O)=O
Compound: quercetin 3-O-alpha-D-rhamnofuranoside
SMILES: C[C@@H](O)[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O
Compound: nitro blue tetrazolium(2+)
SMILES: COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1
Compound: (3R)-citramalyl-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@@](C)(O)C(O)=O
Compound: arsenopyrite
SMILES: [S--].[Fe+3].[As-]
Compound: alpha-D-rhamnofuranose
SMILES: C[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H]1O
Compound: quercetin 3-O-alpha-L-fucopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-glucosaminic acid 6-phosphate
SMILES: N[C@H]([C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O
Compound: 1-oleoyl-3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitoyl-3-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: rac-1-oleoyl-3-palmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2-palmitoyl-3-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (S)-sarin
SMILES: CC(C)O[P@@](C)(F)=O
Compound: (R)-sarin
SMILES: CC(C)O[P@](C)(F)=O
Compound: isopropyl methylphosphonofluoridate
SMILES: CC(C)OP(C)(F)=O
Compound: disulfide-linked d(S-TGCGAATTCGCT-S/S-TCGCTTAAGCGT-S)
SMILES: Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)n(CCSSCCn5c(=O)c(C)cn([C@H]6C[C@H](OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7O)n7cc(C)c(=O)n(CCSSCCn8c(=O)c(C)cn([C@H]9C[C@H](OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]3O2)n2cc(C)c(=O)[nH]c2=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)[C@@H](CO)O9)c8=O)c7=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c(N)ncnc23)n2cnc3c(N)ncnc23)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)[C@@H](CO)O6)c5=O)c4=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c(N)ncnc23)n2cnc3c(N)ncnc23)c(=O)[nH]c1=O
Compound: (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILES: O[C@@H]1C=CC(=C[C@H]1O)C(O)=O
Compound: quercetin 7-O-beta-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion
SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+][C@@H](C2)C([O-])=O)[C@H](O)[C@H]1O
Compound: 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion
SMILES: OC[C@@H]1O[C@H](O[C@@H]2C[NH2+][C@@H](C2)C([O-])=O)[C@H](O)[C@H]1O
Compound: cuevaene A
SMILES: COC(\C=C\C(O)=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12
Compound: quercetin 3-O-beta-L-fucopyranoside
SMILES: C[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
Compound: quercetin 7-O-alpha-D-rhamnopyranoside
SMILES: C[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-L-rhamnofuranose
SMILES: C[C@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O
Compound: quercetin 3-O-alpha-L-rhamnofuranoside
SMILES: C[C@H](O)[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H]1O
Compound: 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp
SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O
Compound: N(alpha)-methyl-L-histidine zwitterion
SMILES: C[NH2+][C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: iron(3+) sulfide
SMILES: [S--].[S--].[S--].[Fe+3].[Fe+3]
Compound: nitrofen
SMILES: C=1(C(=CC(Cl)=CC1)Cl)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: 5'-CTGC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O
Compound: hispidulin
SMILES: COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: 5'-CTGC-3' dsDNA oligonucleotide
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O.Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)n1
Compound: 5'-GCAG-3'
SMILES: Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)n1
Compound: 2-arachidonyl glyceryl ether
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO
Compound: 1-oleoyl-2-O-arachidonyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: amfenac
SMILES: Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1
Compound: amfenac(1-)
SMILES: Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1
Compound: sodium (2-amino-3-benzoylphenyl)acetate
SMILES: [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1
Compound: SZL-P1-41
SMILES: CCc1cc2c(occ(-c3nc4ccccc4s3)c2=O)c(CN2CCCCC2)c1O
Compound: (R,R)-2-methyl-6-phytylhydroquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O
Compound: (R,R)-2,3-dimethyl-6-phytylhydroquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O
Compound: nepafenac
SMILES: NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
Compound: 3-oxodecanoate
SMILES: C(CCC(CC(=O)[O-])=O)CCCC
Compound: 4-hydroxy-2-quinolone
SMILES: Oc1cc(=O)[nH]c2ccccc12
Compound: (R)-2-hydroxyhexadecanoate
SMILES: CCCCCCCCCCCCCC[C@@H](O)C([O-])=O
Compound: (S)-2-hydroxyhexadecanoate
SMILES: CCCCCCCCCCCCCC[C@H](O)C([O-])=O
Compound: D-cycloserine(1+)
SMILES: [NH3+][C@@H]1CONC1=O
Compound: 26-desglucoavenacoside B
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[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](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1
Compound: 26-desglucoavenacoside A
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)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]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1
Compound: 4-O-(beta-L-Araf)-cis-L-Hyp
SMILES: OC[C@@H]1O[C@H](O[C@@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O
Compound: vadimezan
SMILES: Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C
Compound: (R)-2-hydroxylignocerate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
Compound: 1-O-palmityl-2-acetyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O
Compound: 3-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Compound: depsidone
SMILES: O=C1Oc2ccccc2Oc2ccccc12
Compound: 5'-GTAACCGAAATCGGTTGA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: 5'-TCAACCGATTTCGGTTAC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 5'-TCAACC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 2'-3'-cGAMP
SMILES: P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)O)(=O)O
Compound: c[G(2',5')pA(2',5')p]
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc12
Compound: 4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde
SMILES: CC1C(C=O)=CNC=C1C=O
Compound: (20S)-protopanaxadiol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: protopanaxatriol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C
Compound: devancoaminyl vancomycin zwitterion
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2
Compound: vancomycin aglycone zwitterion
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2
Compound: copper(II) oxide
SMILES: [O--].[Cu++]
Compound: dTDP-beta-L-4-epi-vancosamine(1-)
SMILES: C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: nitroprusside
SMILES: O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: chloroorienticin B(1+)
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: nicotinate-adenine dinucleotide phosphate(4-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O
Compound: 2'-phospho-cyclic ADP-ribose(3-)
SMILES: Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O
Compound: (R)-2-hydroxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCC[C@@H](O)C(O)=O
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(beta-D-galactosyl)-N-behenoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (S)-2-hydroxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCC[C@H](O)C(O)=O
Compound: flecainide
SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1
Compound: teniposide
SMILES: [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@@H]1O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1
Compound: alpha-D-glucosamine 6-phosphate(1-)
SMILES: [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: Nivalenol
SMILES: CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]33CO3)[C@@]2(CO)[C@H](O)C1=O
Compound: trametinib dimethyl sulfoxide
SMILES: CS(C)=O.CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O
Compound: phenyl 5-phosphonato-alpha-D-ribofuranoside(2-)
SMILES: O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O
Compound: trametinib
SMILES: CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O
Compound: (S)-laudanine(1+)
SMILES: COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: (-)-annonaine
SMILES: [H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23
Compound: Niveusin C
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: alpha-D-GalNAc-(1->2)-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-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](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: (R)-laudanine(1+)
SMILES: COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILES: O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1
Compound: afatinib dimaleate
SMILES: OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Compound: dimethyl fumarate
SMILES: COC(=O)\C=C\C(=O)OC
Compound: abafungin
SMILES: Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1
Compound: dolutegravir sodium
SMILES: [Na+].C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12
Compound: nizatidine
SMILES: CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O
Compound: dolutegravir
SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Compound: dolutegravir(1-)
SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12
Compound: vortioxetine hydrobromide
SMILES: Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Compound: vortioxetine(1+)
SMILES: Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1
Compound: riociguat
SMILES: COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12
Compound: nobiletin
SMILES: COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: thioflavine T
SMILES: C=1(C=2C=CC(N(C)C)=CC2)SC=3C=C(C)C=CC3[N+]1C.[Cl-]
Compound: dotriacontanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: tetratriacontanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (R)-2-hydroxyoctacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
Compound: Nobilin
SMILES: C\C=C(\C)C(=O)O[C@H]1C\C(C)=C\C[C@H](O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: (R)-2-hydroxyhexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
Compound: 7(1)-hydroxychlorophyll a
SMILES: CCC1=C(CO)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31
Compound: flecainide(1+)
SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCC[NH2+]1
Compound: thioflavin T cation
SMILES: CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C
Compound: beta-L-rhamnofuranose
SMILES: C[C@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O
Compound: (R)-2-hydroxylignoceric acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
Compound: beta-D-rhamnofuranose
SMILES: C[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O
Compound: D-rhamnofuranose
SMILES: C[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O
Compound: quercetin 3-O-beta-L-rhamnofuranoside
SMILES: C[C@H](O)[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H]1O
Compound: omega-hydroxytriacontanoate
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: omega-hydroxydotriacontanoate
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (+)-(S)-alapyridaine
SMILES: C[C@@H](C([O-])=O)[n+]1cc(O)ccc1CO
Compound: citric acid-d4
SMILES: [2H]C([2H])(C(O)=O)C(O)(C(O)=O)C([2H])([2H])C(O)=O
Compound: L-alanine-2,3,3,3-d4
SMILES: [2H]C([2H])([2H])[C@]([2H])(N)C(O)=O
Compound: glutamic acid-2,3,3,4,4-d5
SMILES: [2H]C([2H])(C(O)=O)C([2H])([2H])C([2H])(N)C(O)=O
Compound: phenylalanine-d5
SMILES: [2H]c1c([2H])c([2H])c(CC(N)C(O)=O)c([2H])c1[2H]
Compound: 1-O-oleoyl-N-acetylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)NC(C)=O
Compound: 1-palmityl-2-acetyl-3-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(C)=O
Compound: dTDP-beta-L-4-epi-vancosamine
SMILES: C[C@@H]1O[C@@H](C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: quercetin 7-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O