MonarchInit/C3PO huggingface dataset:
Compound: (5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
SMILES: CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1
Compound: nucleocidin
SMILES: NC1=C2N=CN([C@@H]3O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
Compound: chrysogine
SMILES: CC(O)C1=NC2=CC=CC=C2C(=O)N1
Compound: 5-methoxytryptamine(1+)
SMILES: COC1=CC=C2NC=C(CC[NH3+])C2=C1
Compound: N-acetylnoradrenaline
SMILES: C1=CC(=CC(=C1O)O)C(CNC(C)=O)O
Compound: 3-D-galactosyl glycerol
SMILES: OCC(O)COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-beta-D-Galp
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-icosanamido-N-(6-phenylhexyl)octanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-hexacosanamido-N-(6-phenylhexyl)octanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1
Compound: ecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-phenylbutyl)octanamide
SMILES: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCC1=CCCC=C1
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-hexacosanamido-N-(4-pentylphenyl)octanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1
Compound: 3-methylvaleric acid
SMILES: CCC(C)CC(O)=O
Compound: (5R,6S,7S)-8-(alpha-D-galactosyloxy)-7-hexadecanamido-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1
Compound: avenasterol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C
Compound: delta7-stigmasterol
SMILES: O([C@@]1(C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](C(C4([H])[H])([H])[H])([C@](C([H])([H])[H])(/C(=C(/[C@](C(C([H])([H])[H])(C([H])([H])[H])[H])(C(C([H])([H])[H])([H])[H])[H])\[H])/[H])[H])[H])(C(C3([H])[H])([H])[H])C([H])([H])[H])[H])=C(C2[H])[H])[H])(C(C1([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[H]
Compound: D-apiose
SMILES: OCC(O)(CO)[C@@H](O)C=O
Compound: eicosatetraenoic acid
SMILES: O(C(=O)\C(=C(\C(=C(\C(=C(\C(=C(\C(C(C(C(C(C(C(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])\[H])/[H])\[H])/[H])\[H])/[H])\[H])[H]
Compound: xanthonolignoid
SMILES: O1C(C(OC2=C1C=3OC4=C(C(=O)C3C(O[H])=C2[H])C(OC([H])([H])[H])=C(C(=C4[H])[H])[H])(C5=C(C(O[H])=C(OC([H])([H])[H])C(=C5[H])[H])[H])[H])(C(O[H])([H])[H])[H]
Compound: procyanidin
SMILES: O(C1(OC=2C(C(O[H])(C1(O[H])[H])[H])=C(O[H])C(=C(O[H])C2[H])[H])C3=C(C(O[H])=C(O[H])C(=C3[H])[H])[H])C4(C(OC=5C(C4([H])[H])=C(O[H])C(=C(O[H])C5[H])[H])(C6=C(C(O[H])=C(O[H])C(=C6[H])[H])[H])[H])[H]
Compound: guanosine 3'-diphosphate 5'-triphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O
Compound: N-butanoyltyramine
SMILES: C1=CC(=CC=C1O)CCNC(CCC)=O
Compound: N-hexanoyltyramine
SMILES: C1=CC(=CC=C1O)CCNC(CCCCC)=O
Compound: noradrenaline(1+)
SMILES: C1=CC(=CC(=C1O)O)C(C[NH3+])O
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-nonyloctanamide
SMILES: CCCCCCCCCNC(=O)CCC[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)CCCCCCC
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide
SMILES: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
SMILES: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC(CCCCC)=CC=C1
Compound: inpyrfluxam
SMILES: C[C@@H]1CC(C)(C)C2=CC=CC(NC(=O)C3=CN(C)N=C3C(F)F)=C12
Compound: dethiobiotin
SMILES: CC1NC(=O)NC1CCCCCC(O)=O
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[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]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: taurochenodeoxycholate 3-sulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C
Compound: (3S)-7-Hydroxy-2',3',4',5',8-pentamethoxyisoflavan
SMILES: O1C[C@@](CC2=C1C(OC)=C(O)C=C2)(C=3C(OC)=C(OC)C(OC)=C(OC)C3)[H]
Compound: 15(S)-15-methyl Prostaglandin F2alpha ethyl amide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(=O)NCC
Compound: Allylmalonic acid
SMILES: OC(=O)C(CC=C)C(O)=O
Compound: Glycerophospho-N-Arachidonoyl Ethanolamine
SMILES: P(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCC(O)CO)(O)=O
Compound: Glycerophospho-N-Oleoyl Ethanolamine
SMILES: P(OCCNC(=O)CCCCCCC/C=C\CCCCCCCC)(OCC(O)CO)(O)=O
Compound: Leu-Asp-Tyr-Arg
SMILES: C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CC=1C=CC(O)=CC1)CC(=O)O
Compound: ADP-D-glycero-D-manno-heptose
SMILES: [H][C@@]1(OC(OP(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](O)[C@@H]1O)[C@H](O)CO
Compound: Met-Glu-Ile-Arg
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@@H](C)CC)CCC(=O)O
Compound: 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
SMILES: OC[C@@H]1CC=C(O)C(=O)[C@H]1O
Compound: beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[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]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]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: uridine 5'-monophosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: alpha-D-GlcpA-(1->3)-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: alpha-D-GlcpA-(1->3)-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: 3-methylthiopropylamine
SMILES: CSCCCN
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[C@@H](O)[C@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]4O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: asc-omegaDeltaC5-CoA(4-)
SMILES: C[C@@H]1O[C@H]([C@H](O)C[C@H]1O)OCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O
Compound: indan-1-ol
SMILES: OC1CCc2ccccc12
Compound: (S)-mosapramine
SMILES: [H][C@@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2
Compound: (R)-mosapramine
SMILES: [H][C@]12CCCCN1C1(CCN(CCCN3C4=CC=CC=C4CCC4=CC=C(Cl)C=C34)CC1)C(=O)N2
Compound: 1'-[3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one
SMILES: ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1
Compound: IC-asc-C9-CoA(4-)
SMILES: C(CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)CCCC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C
Compound: IC-asc-DeltaC9-CoA(4-)
SMILES: C(=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)\CCCC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C
Compound: IC-asc-C7-CoA(4-)
SMILES: C(CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)CC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C
Compound: IC-asc-DeltaC7-CoA(4-)
SMILES: C(=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)\CC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C
Compound: (8R)-8-hydroxynonanoyl-CoA(4-)
SMILES: C(CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)CCCC[C@@H](C)O
Compound: (2E,8R)-8-hydroxynon-2-enoyl-CoA(4-)
SMILES: C(=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)\CCCC[C@@H](C)O
Compound: (2E)-hept-2-enoyl-CoA(4-)
SMILES: C(=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)\CCCC
Compound: IC-asc-C7-AMP(1-)
SMILES: C(CC[C@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(C=2C=3C=CC=CC3NC2)=O)C)CC(OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])=O
Compound: IC-asc-C9-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C)=O)[O-])[C@@H](O)[C@H]3O
Compound: nonanoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O
Compound: 2-dehydro-3-deoxy-D-arabinonate
SMILES: OC[C@@H](O)CC(=O)C([O-])=O
Compound: calliterpenone
SMILES: O[C@]1([C@@]2(C[C@]3([C@@]([C@@]4([C@@](CC3)(C(C(=O)CC4)(C)C)[H])C)(CC2)[H])C1)[H])CO
Compound: callicarpenal
SMILES: O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C
Compound: clerodane
SMILES: [C@@]12([C@@]([C@]([C@@H](CC1)C)(CCC(CC)C)C)(CCC[C@@H]2C)[H])C
Compound: tigogenin 3-O-beta-D-glucopyranoside
SMILES: C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Compound: solanidine(1+)
SMILES: [H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
Compound: gamma-chaconine(1+)
SMILES: C1C[C@]2([C@@](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)([C@]5([C@]1([C@@]6([C@](C5)([NH+]7C[C@H](CC[C@@]7([C@H]6C)[H])C)[H])[H])C)[H])[H])[H]
Compound: tomatidine 3-O-beta-D-glucopyranoside(1+)
SMILES: C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[H])([C@]5([C@]1([C@@]6([C@](C5)(O[C@@]7([C@H]6C)[NH2+]C[C@@H](C)CC7)[H])[H])C)[H])[H])[H]
Compound: tomatidine(1+)
SMILES: C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O)C)[H])([C@]4([C@]1([C@@]5([C@](C4)(O[C@@]6([C@H]5C)[NH2+]C[C@@H](C)CC6)[H])[H])C)[H])[H])[H]
Compound: 3-ureidoisobutyric acid
SMILES: CC(CNC(N)=O)C(O)=O
Compound: indican
SMILES: OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: indoline-2-carboxylic acid
SMILES: OC(=O)C1CC2=CC=CC=C2N1
Compound: komodoquinone B
SMILES: C[C@@]1(O)C[C@H](O)C2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O
Compound: komodoquinone A
SMILES: C[C@@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(O)C4=C(C[C@](C)(O)C[C@@H]4O)C(O)=C2C3=O)[C@@H](O)[C@@H]([C@@H]1O)N(C)C
Compound: fostriecin
SMILES: C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(O)(O)=O
Compound: N-sulfo-D-glucosamine
SMILES: OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: uridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: ochrindole A
SMILES: COC1=C(O)C(C2=CNC3=CC=CC=C23)=C(OC)C(CC=C(C)C)=C1C1=CNC2=CC=CC=C12
Compound: terreazepine
SMILES: NC1=C(C=CC=C1)C(=O)NC1CC(=O)C2=CC=CC=C2NC1=O
Compound: levesquamide
SMILES: COC1=C(O)C2=C(N=C1C1=COC(=N1)C1=CC=CC=C1N)C(=O)N(S2)[C@@H](CO)C(=O)NC[C@@H](O)C(=O)N[C@H](CO)CC(C)C
Compound: 6-aminopenicillanic acid
SMILES: C([C@H]1C(S[C@@]2([C@@H](C(N12)=O)N)[H])(C)C)(O)=O
Compound: biscognienyne B
SMILES: CC(C)=CC[C@]12O[C@H]1[C@H](O)C=C(C#CC(C)=C)[C@H]2O
Compound: alpha-D-mannosyl-1->6-1D-myo-inositol 1-phosphate(2-)
SMILES: [O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-]
Compound: alpha-D-mannose-(1D-myo-inositol 1-phosphate)2(3-)
SMILES: [O-]P([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)O
Compound: D-alanylgriseoluteic acid zwitterion
SMILES: C=1(C=CC(=C2C1N=C3C(=N2)C=CC=C3C(=O)[O-])COC(=O)C(C)[NH3+])OC
Compound: acrophiarin
SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCCCCCCC)[C@@H](C)O
Compound: (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC([C@]4([C@@]5(CCC([C@]5(CC[C@H]4O)C)=O)[H])[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C=C\[C@]4([C@@]5(CCC([C@]5(CC[C@H]4O)C)=O)[H])[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-iodophenol
SMILES: Oc1ccccc1I
Compound: 3-penten-1-yne
SMILES: [H]C(C)=C([H])C#C
Compound: (Methylsulfinyl)methanide
SMILES: S(=O)(C)[CH2-]
Compound: Bis(methylthio)methane
SMILES: S(CSC)C
Compound: Cyclopentenyl carbenium
SMILES: C1CC([CH+]C1)=C
Compound: Thiophenium
SMILES: [SH+]1C=CC=C1
Compound: 2-Methyl-4,5-dihydrothiophene
SMILES: S1CCC=C1C
Compound: 4-Methyl-5H-furan-2-one
SMILES: O1CC(=CC1=O)C
Compound: Ethynylbenzene
SMILES: C1(=CC=CC=C1)C#C
Compound: 4-Hydroxy-3-methyl-2-butanone
SMILES: OCC(C)C(=O)C
Compound: 2-Ethynylthiophene
SMILES: S1C(=CC=C1)C#C
Compound: 4-Methyl-1,3-heptadiene
SMILES: C(CC)/C(/C)=C/C=C
Compound: 2,5-Dimethylthiophene
SMILES: S1C(=CC=C1C)C
Compound: 2-Methyl-3-furanthiol
SMILES: SC1=C(OC=C1)C
Compound: 3,5-Dimethyldihydro-2(3H)-furanone
SMILES: O1C(CC(C1=O)C)C
Compound: Cyclopentyl-1-thiaethane
SMILES: S(C1CCCC1)C
Compound: 1-(Methylthio)pentane
SMILES: S(CCCCC)C
Compound: 2-Hydroxyethyl propyl sulfide
SMILES: S(CCC)CCO
Compound: 1-Methoxy-3-methylbenzene
SMILES: O(C=1C=C(C=CC1)C)C
Compound: adenine
SMILES: Nc1ncnc2[nH]cnc12
Compound: (Methylsulfinyl)(methylthio)methane
SMILES: S(=O)(CSC)C
Compound: Methyl 2-Furancarboxylate
SMILES: O1C(=CC=C1)C(OC)=O
Compound: Methylsulfanylcyclohexane
SMILES: S(C1CCCCC1)C
Compound: 3-phenylfuran
SMILES: O1C=CC(=C1)C1=CC=CC=C1
Compound: 2-Ethyl-1-hexanethiol
SMILES: SCC(CCCC)CC
Compound: (1-Ethylpropyl)benzene
SMILES: C(CC)(CC)C1=CC=CC=C1
Compound: Methyl pentyl disulfide
SMILES: S(SC)CCCCC
Compound: Diethyl trisulfide
SMILES: S(SSCC)CC
Compound: 2-Methylbutyl 2-methylpropanoate
SMILES: O(CC(CC)C)C(=O)C(C)C
Compound: 1,9-Nonanediol
SMILES: OCCCCCCCCCO
Compound: pyridoxine
SMILES: CC1=C(O)C(CO)=C(CO)C=N1
Compound: 3-Methyl-2-(penta-2,4-dienyl)cyclopent-2-enone
SMILES: O=C1CCC(=C1CC=CC=C)C
Compound: 2-heptylfuran
SMILES: CCCCCCCC1=CC=CO1
Compound: 1,2,4-Trimethoxybenzene
SMILES: O(C1=C(OC)C=CC(OC)=C1)C
Compound: 2-Hydroxy-4-isopropylnaphthalene
SMILES: OC=1C=C(C(C)C)C=2C(C1)=CC=CC2
Compound: (5R,7aS)-5-hydroxy-7a-methyl-1-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C4=C5CCC([C@]5(CC[C@H]4O)C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: benzo[d]isothiazol-3-one
SMILES: O=c1[nH]sc2ccccc12
Compound: D-ribulose 1,5-bisphosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: (7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C4=C5CCC([C@]5(CCC4=O)C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3E)-2-(2-carboxylatoethyl)-3-methyl-6-oxocyclohex-1-ene-1-carboxyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C4=C([C@@H](CCC4=O)C)CCC([O-])=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 6-methyl-3,7-dioxodecanedioyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCC(C(CCC([O-])=O)=O)C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-methyl-5-oxo-octanedioyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C(CCC([O-])=O)=O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-hydroxybut-2-ynal
SMILES: [H]C(=O)C#CCO
Compound: ustiloxin B
SMILES: CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O
Compound: Quercetin-3-neohesperidoside-7-rhamnoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: beta-D-Glucosyl-2-hydroxycinnamate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=CC=2C(O)=CC=CC2)CO
Compound: (S)-3-sulfolactic acid
SMILES: O[C@H](CS(O)(=O)=O)C(O)=O
Compound: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethylhexadec-2-enoyl]-alpha,alpha-trehalose
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC
Compound: scalar-17(25)-en-19-ol
SMILES: C1CCC(C2[C@]1(C3[C@@](CC2)([C@]4([C@](CC3)([C@H](C(CC4)=C)CO)C)[H])C)C)(C)C
Compound: 18-episcalar-17(25)-en-19-ol
SMILES: C1CCC(C2[C@]1(C3[C@@](CC2)([C@]4([C@](CC3)([C@@H](C(CC4)=C)CO)C)[H])C)C)(C)C
Compound: scalarane-17alpha-19-diol
SMILES: C1CCC(C2[C@]1(C3[C@@](CC2)([C@]4([C@](CC3)([C@H]([C@](CC4)(C)O)CO)C)[H])C)C)(C)C
Compound: 2-aminopteridine-4,7-diol
SMILES: Nc1nc(O)c2ncc(O)nc2n1
Compound: 14betaH-scalarane-17alpha-19-diol
SMILES: C1CCC(C2[C@]1(C3[C@@](CC2)([C@@]4([C@](CC3)([C@H]([C@](CC4)(C)O)CO)C)[H])C)C)(C)C
Compound: (17E)-cheilanthenediol
SMILES: C1CCC(C2[C@]1(C3[C@@](CC2)([C@@H]([C@@](CC3)(C)O)CC/C(=C/CO)/C)C)C)(C)C
Compound: gypsogenate 28-beta-D-glucoside(1-)
SMILES: O(C(=O)[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Compound: gypsogenin 28-beta-D-glucoside
SMILES: C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[H])C)[H])C
Compound: 16alpha-hydroxygypsogenate(2-)
SMILES: [O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O
Compound: 16alpha-hydroxygypsogenate 28-beta-D-glucoside(1-)
SMILES: O(C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Compound: quillate
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O
Compound: quillaic acid 28-beta-D-glucoside
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (2E,6E,10E,14E)-geranylfarnesol
SMILES: C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C(=C/CO)/C
Compound: (2Z,6E,10E,14E)-geranylfarnesol
SMILES: C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C(=C\CO)/C
Compound: codeine
SMILES: [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-galctosaminyl-1-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-D-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-D-rhamnosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 5-Hepten-2-one
SMILES: O=C(CC/C=C/C)C
Compound: 5-nonen-2-one
SMILES: [H]C(CCC)=C([H])CCC(C)=O
Compound: 9-Decen-1-ol methyl ether
SMILES: O(CCCCCCCCC=C)C
Compound: 1,5-anhydro-D-fructose
SMILES: OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O
Compound: spiropidion
SMILES: CCOC(=O)OC1=C(C(=O)N(C)C11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C
Compound: L-ascorbic acid 2-phosphate
SMILES: [H][C@@]1(OC(=O)C(OP(O)(O)=O)=C1O)[C@@H](O)CO
Compound: L-ascorbate 2-phosphate(3-)
SMILES: [H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO
Compound: 3-oxocholestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 25-hydroxy 3-oxocholestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O
Compound: hexacyclonic acid
SMILES: OCC1(CC(O)=O)CCCCC1
Compound: hexacyclonate
SMILES: OCC1(CC([O-])=O)CCCCC1
Compound: (Z)-but-2-ene-1,2,3-tricarboxylic acid
SMILES: C\C(C(O)=O)=C(/CC(O)=O)C(O)=O
Compound: 2-naphthyl sulfate(1-)
SMILES: [O-]S(=O)(=O)OC1=CC=C2C=CC=CC2=C1
Compound: bisphenol A sulfate(1-)
SMILES: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1
Compound: 4-isopropylphenol
SMILES: CC(C)C1=CC=C(O)C=C1
Compound: 4-isopropylphenyl sulfate(1-)
SMILES: CC(C)C1=CC=C(OS([O-])(=O)=O)C=C1
Compound: GRL-0617
SMILES: C[C@@H](NC(=O)C1=CC(N)=CC=C1C)C1=CC=CC2=CC=CC=C12
Compound: preluffariellolide A
SMILES: C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO
Compound: (S)-reticuline
SMILES: COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Compound: 4-isopropylphenyl sulfate
SMILES: CC(C)C1=CC=C(OS(O)(=O)=O)C=C1
Compound: N-butyl-5-(4-hydroxyphenyl)-6-oxo-1,6-dihydropyrazine-2-carboxamide
SMILES: CCCCNC(=O)C1=CN=C(C(=O)N1)C1=CC=C(O)C=C1
Compound: chlorthion
SMILES: COP(=S)(OC)OC1=CC=C(C(Cl)=C1)[N+]([O-])=O
Compound: (3R,5R,7S,8E,10E,12E)-3-amino-5-hydroxy-7-methoxyoctadeca-8,10,12-trienoic acid
SMILES: C(=C\[C@H](C[C@@H](C[C@H](CC(O)=O)N)O)OC)/C=C/C=C/CCCCC
Compound: 3-((3R,5R,7S,8E,10E,12E)-3-amino-5-hydroxy-7-methoxyoctadeca-8,10,12-trienamido)propanoic acid
SMILES: C(=C/[C@H](C[C@@H](C[C@H](CC(NCCC(O)=O)=O)N)O)OC)\C=C\C=C\CCCCC
Compound: (3-((3R,5R,7S,8E,10E,12E)-3-amino-5-hydroxy-7-methoxyoctadeca-8,10,12-trienamido)propanoyl)-D-asparagine
SMILES: OC([C@H](NC(CCNC(C[C@@H](C[C@H](C[C@H](OC)/C=C/C=C/C=C/CCCCC)O)N)=O)=O)CC(N)=O)=O
Compound: (3-((3R,5R,7S,8E,10E,12E)-3-amino-5-hydroxy-7-methoxyoctadeca-8,10,12-trienamido)propanoyl)-D-asparaginyl-D-asparagine
SMILES: OC([C@H](NC([C@H](NC(CCNC(C[C@@H](C[C@H](C[C@H](OC)/C=C/C=C/C=C/CCCCC)O)N)=O)=O)CC(N)=O)=O)CC(N)=O)=O
Compound: (3R,5R,7S,8E,10E,12E)-3-amino-5,7-dihydroxyoctadeca-8,10,12-trienoic acid
SMILES: C(=C\[C@H](C[C@@H](C[C@H](CC(O)=O)N)O)O)/C=C/C=C/CCCCC
Compound: (R)-pantolactone
SMILES: CC1(C)COC(=O)[C@@H]1O
Compound: 2,2',2''-((2R,5R,8S,11R)-11-((2R,4S,5E,7E,9E)-2,4-dihydroxypentadeca-5,7,9-trien-1-yl)-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-2,5,8-triyl)triacetamide
SMILES: [C@@H]1(C(=O)N[C@H](C[C@H](C[C@@H](\C=C\C=C\C=C\CCCCC)O)O)CC(=O)NCCC(N[C@@H](C(=O)N[C@@H](C(N1)=O)CC(N)=O)CC(N)=O)=O)CC(=O)N
Compound: dopamine quinone(1+)
SMILES: [NH3+]CCC1=CC(=O)C(=O)C=C1
Compound: 5'-GpCpCpA-3'(3-)
SMILES: N1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)OP(OC[C@H]3O[C@@H](N4C(N=C(N)C=C4)=O)[C@@H]([C@@H]3OP(OC[C@H]5O[C@@H](N6C(N=C(N)C=C6)=O)[C@@H]([C@@H]5OP(OC[C@H]7O[C@@H](N8C=9N=CN=C(N)C9N=C8)[C@@H]([C@@H]7O)O)([O-])=O)O)([O-])=O)O)([O-])=O)C=%10N=C(NC(=O)C%10N=C1)N
Compound: fumisoquin A(1+)
SMILES: [H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O
Compound: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate
SMILES: OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: fumisoquin B zwitterion
SMILES: [H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(OS([O-])(=O)=O)=C1O)[C@H]2O
Compound: fumisoquin C(1-)
SMILES: [H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C([O-])=O
Compound: nafarelin acetate
SMILES: CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Compound: beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide
SMILES: CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1
Compound: (R)-mosapride
SMILES: [H][C@@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1
Compound: (S)-mosapride
SMILES: [H][C@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1
Compound: benzododecinium bromide
SMILES: [Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
Compound: benzododecinium chloride
SMILES: [Cl-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
Compound: 3-O-alpha-rhamnopyranosyl-(1->4)-beta-glucopyranosyl-17-hydroxygeranyllinalool
SMILES: [C@](CC/C=C(/CC/C=C(/CC/C=C(/C)\CO)\C)\C)(C=C)(C)O[C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@H](O1)CO)O)O
Compound: (-)-zwittermicin A
SMILES: N[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](N)[C@@H](O)[C@H](O)C(=O)N[C@H](CNC(N)=O)C(N)=O
Compound: fumisoquin A
SMILES: [H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O
Compound: Lyciumoside I
SMILES: O1[C@@H](O[C@](CC/C=C(/CC\C=C(\CC/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)/C)/C)\C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: fumisoquin C
SMILES: [H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C(O)=O
Compound: fumisoquin B
SMILES: [H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(OS(O)(=O)=O)=C1O)[C@H]2O
Compound: 2-naphthyl sulfate
SMILES: OS(=O)(=O)OC1=CC=C2C=CC=CC2=C1
Compound: 4-methylthio-2-oxobutanoate
SMILES: CSCCC(=O)C([O-])=O
Compound: 4-hydroxybutyrate
SMILES: OCCCC([O-])=O
Compound: 2,3-dihydroxy-p-cumic acid
SMILES: CC(C)c1ccc(C(O)=O)c(O)c1O
Compound: cyanidin 3-O-rutinoside chloride
SMILES: [Cl-].C[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](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-maleylpyruvate(2-)
SMILES: [O-]C(=O)\C=C/C(=O)CC(=O)C([O-])=O
Compound: formyl dihydrogen phosphate
SMILES: [H]C(=O)OP(O)(O)=O
Compound: chloramphenicol 3-acetate
SMILES: CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Compound: bisphenol A sulfate
SMILES: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1
Compound: dextromethadone
SMILES: CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Compound: 6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Compound: (E)-cinnamaldehyde
SMILES: O=C\C=C\c1ccccc1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: KOM70144
SMILES: C[C@@H](NC(=O)C1=CC(NC(C)=O)=CC=C1C)C1=CC=CC2=CC=CC=C12
Compound: alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (E)-tomaymycin
SMILES: [H][C@@]12C\C(CN1C(=O)C1=CC(OC)=C(O)C=C1N[C@@H]2OC)=C/C
Compound: (Z)-tomaymycin
SMILES: [H][C@@]12C\C(CN1C(=O)C1=CC(OC)=C(O)C=C1N[C@@H]2OC)=C\C
Compound: tyrvalin
SMILES: CC(C)C1=NC=C(CC2=CC=C(O)C=C2)NC1=O
Compound: CDP-ethanolamine
SMILES: NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: phevalin
SMILES: CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O
Compound: leuvalin
SMILES: CC(C)CC1=CN=C(C(C)C)C(=O)N1
Compound: koraiol
SMILES: [H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C
Compound: (-)-alpha-acorenol
SMILES: C=1C[C@@]2(CCC1C)[C@@H](CC[C@H]2C(C)(C)O)C
Compound: Benzenehexanenitrile, beta,beta-dimethyl-epsilon-oxo-
SMILES: O=C(CCC(CC#N)(C)C)C1=CC=CC=C1
Compound: Methyl benzyl sulfoxide
SMILES: S(=O)(CC1=CC=CC=C1)C
Compound: Acetic acid, methoxyphenyl-, methyl ester
SMILES: O(C(C1=CC=CC=C1)C(OC)=O)C
Compound: 2-p-Menthen-1-ol
SMILES: OC1(CCC(C(C)C)C=C1)C
Compound: cis-2-Norbornanol
SMILES: O[C@]1([C@]2(C([C@@](C1)(CC2)[H])(C)C)[H])C
Compound: trans-2-Menthenol
SMILES: OC=1[C@H](CC[C@@H](C1)C)C(C)C
Compound: cis-4-methoxy thujane
SMILES: O(C1([C@@]2([C@@](C2)(CC1)C(C)C)[H])C)C
Compound: Ether, p-menth-6-en-2-yl methyl
SMILES: O(C1CC(C(C)C)CC=C1C)C
Compound: trans-4-methoxy thujane
SMILES: O(C1([C@]2([C@@](C2)(CC1)C(C)C)[H])C)C
Compound: delta-Terpineol
SMILES: OC(C1CCC(CC1)=C)(C)C
Compound: p-tert-Butylbenzyl alcohol
SMILES: OCC1=CC=C(C(C)(C)C)C=C1
Compound: Thymol methyl ether
SMILES: O(C1=C(C(C)C)C=CC(=C1)C)C
Compound: 5-Caranol, (1S,3R,5S,6R)-(-)-
SMILES: OC1C2C(C2(C)C)CC(C1)C
Compound: trans-Dihydrocarvone
SMILES: O=C1C[C@H](CC[C@@H]1C)C(C)C
Compound: Anisole, 4-sec-butyl
SMILES: O(C1=CC=C(C(CC)C)C=C1)C
Compound: N-acetyl-D-tryptophan
SMILES: CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: 4-(2-Methoxypropan-2-yl)-1-methylcyclohex-1-ene
SMILES: O(C(C1CCC(=CC1)C)(C)C)C
Compound: Anisole, 2-isopropyl-4-methyl-
SMILES: O(C1=C(C(C)C)C=C(C=C1)C)C
Compound: (S)-(-)-Citronellic acid, methyl ester
SMILES: O(C(=O)C[C@H](CCC=C(C)C)C)C
Compound: L-alpha-bornyl acetate
SMILES: O([C@H]1[C@@]2(C(C(C1)CC2)(C)C)C)C(=O)C
Compound: 4,4-Dimethyl-3-(3-methylbut-3-enylidene)-2-methylenebicyclo[4.1.0]heptane
SMILES: C12C(C1)C(\C(\C(C2)(C)C)=C\CC(C)=C)=C
Compound: Cedrene
SMILES: C123C(C(C(C1)C(=CC2)C)(C)C)CCC3C
Compound: Aromadendrene, dehydro-
SMILES: C12C(C1CCC(C=3C2C(CC3)C)=C)(C)C
Compound: gamma-Selinene
SMILES: C12(C(CC(CC1)=C(C)C)C(CCC2)=C)C
Compound: Patchoulane
SMILES: C123C(C(CC1C(CC2)C)CCC3C)(C)C
Compound: alpha-Cedrene epoxide
SMILES: O1C2(C3C(C4C(C3)(CC12)C(CC4)C)(C)C)C
Compound: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
Compound: 1(10),11-Eremophiladien-9-ol
SMILES: OC1C=2C(C(CCC2)C)(CC(C1)C(C)=C)C
Compound: Aristolene epoxide
SMILES: O1C23C(C4C(C4(C)C)CC12)(C(CCC3)C)C
Compound: cis-beta-Elemenone
SMILES: O=C1C[C@]([C@@H](CC1=C(C)C)C(C)=C)(C)C=C
Compound: 3-Cyclohexene-1-propanol, 4-methyl-gamma-methylene-alpha-(2-methyl-1-propen-1-yl)-
SMILES: OC(CC(C1CCC(=CC1)C)=C)C=C(C)C
Compound: 1,4-Benzenedipropanol, alpha,alpha',gamma,gamma,gamma',gamma'-hexamethyl-
SMILES: OC(CC(C1=CC=C(C(CC(O)C)(C)C)C=C1)(C)C)C
Compound: Aristol-1(10)-en-9-ol
SMILES: OC\C(=C\[C@@H]1C[C@H]([C@@]2(C(C1)=C(CC2)C)[H])C)\C
Compound: Pogostole
SMILES: OC1(C2C(C(CC2)C)CC(CC1)C(C)=C)C
Compound: 10-Isopropenyl-3,7-cyclodecadien-1-one
SMILES: O=C1C(CC=CCCC=CC1)C(C)=C
Compound: Juniper camphor
SMILES: OC1(C2C(CCC1)(CCC(C2)=C(C)C)C)C
Compound: 1-[1-Methoxy-3,3-dimethyl-2-(3-methylbuta-1,3-dienyl)cyclopentyl]ethanone
SMILES: O(C1(C(C(CC1)(C)C)/C=C/C(C)=C)C(=O)C)C
Compound: alpha-Phellandrene, dimer
SMILES: C12C(C3C(CC1C(=C3)C)C(C)C)C(=CCC2C(C)C)C
Compound: cis-Valerenyl acetate
SMILES: O(C/C(=C\C1C=2C(C(CC1)C)CCC2C)/C)C(=O)C
Compound: Isovalencenyl formate
SMILES: O(C\C(=C/1\CC2(C(CCC=C2CC1)C)C)\C)C=O
Compound: Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester
SMILES: O(C(=O)C(C)(C)C(=O)C)C
Compound: Methyl 2-methylhexanoate
SMILES: O(C(=O)C(CCCC)C)C
Compound: 2,3-Dehydro-1,8-cineole
SMILES: O1C(C2CCC1(C=C2)C)(C)C
Compound: Methyl 2-propylheptanoate
SMILES: O(C(=O)C(CCCCC)CCC)C
Compound: 3-acetyl-2,5-dimethylfuran
SMILES: CC(=O)C1=C(C)OC(C)=C1
Compound: Camphene hydrate
SMILES: OC1(C(C2CC1CC2)(C)C)C
Compound: 3-Isopropyl-2-methylcyclopentanone
SMILES: O=C1C(C(CC1)C(C)C)C
Compound: creatinine
SMILES: CN1CC(=O)NC1=N
Compound: 2(3H)-Benzofuranone, hexahydro-3a,7a-dimethyl-, cis-
SMILES: O1[C@@]2([C@@](CCCC2)(CC1=O)C)C
Compound: Tetrahydrocarvone
SMILES: O=C1CC(CCC1C)C(C)C
Compound: 8,9-Dehydrothymol methyl ether
SMILES: O(C1=C(C=CC(=C1)C)C(C)=C)C
Compound: 5-Methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILES: O1C2(C1C(=O)CC(C2OC)(C)C)C
Compound: Selinan
SMILES: C12(C(C(CCC1)C)CC(CC2)C(C)C)C
Compound: 3,5,11-Eudesmatriene
SMILES: C12(CCC(C=C1C(=CCC2)C)C(C)=C)C
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: trichobrasilenol
SMILES: [H][C@@]12CC(C)(C)C\C(=C(\C)CO)[C@@]1([H])CC[C@@H]2C
Compound: 2,4-dichlorophenol
SMILES: Oc1ccc(Cl)cc1Cl
Compound: african-3-ene
SMILES: [C@]12([C@]([H])([C@]3([C@@H](CC(C1)(C)C)C3)C)CC=C2C)[H]
Compound: african-1-ene
SMILES: [H][C@@]12CC[C@@H](C)C1=CC(C)(C)C[C@H]1C[C@@]21C
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: 4,6-dihydroxy-2-(hydroxymethyl)-3-methylbenzoate
SMILES: C=1(C=C(C(=C(C1C)CO)C(=O)[O-])O)O
Compound: 4-farnesyl-3,5-dihydroxy-6-methylphthalide
SMILES: C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: (4E,8E)-10-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoate
SMILES: C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC([O-])=O)\C)\C)O
Compound: 2-furoate
SMILES: [O-]C(=O)c1ccco1
Compound: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoate
SMILES: C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC([O-])=O)\C)\C)OC
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[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)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: 2-Nonen-4-one
SMILES: O=C(CCCCC)/C=C/C
Compound: (-)-Aristolene
SMILES: C12C(C1CC=C3C2(C(CCC3)C)C)(C)C
Compound: 1(10)-Aristolene
SMILES: C12C(C1CCC=3C2(C(CCC3)C)C)(C)C
Compound: Verbenol
SMILES: OC1C2C(C(C2)C(=C1)C)(C)C
Compound: 4-Ethylbenzaldehyde
SMILES: O=CC1=CC=C(CC)C=C1
Compound: Phellandral
SMILES: O=CC=1CCC(C(C)C)CC1
Compound: beta-Cyclogeraniol
SMILES: OCC=1C(CCCC1C)(C)C
Compound: cis-Piperitol
SMILES: O[C@@H]1[C@H](C(C)C)CCC(=C1)C
Compound: Methyl benzeneacetate
SMILES: O(C(=O)CC1=CC=CC=C1)C
Compound: 6-Methyl-2-hepten-4-one
SMILES: O=C(CC(C)C)C=CC
Compound: 3,4-Dimethylbenzaldehyde
SMILES: O=CC1=CC(=C(C=C1)C)C
Compound: Cuparene
SMILES: [C@]1(C(CCC1)(C)C)(C2=CC=C(C=C2)C)C
Compound: p-Cymen-8-ol
SMILES: OC(C1=CC=C(C=C1)C)(C)C
Compound: 2,3-Dimethyldecahydronaphthalene
SMILES: C12C(CC(C(C1)C)C)CCCC2
Compound: 4-(beta-D-glucosyloxy)benzoic acid
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Agarospirol
SMILES: OC([C@]1(C[C@]2(CC1)[C@@H](CCC=C2C)C)[H])(C)C
Compound: 3,4-Methylenedioxyanisole
SMILES: O1C2=C(OC1)C=CC(OC)=C2
Compound: 2-Allyl-1,4-dimethoxybenzene
SMILES: O(C1=C(CC=C)C=C(OC)C=C1)C
Compound: 2,4-Dimethylanisole
SMILES: O(C1=C(C=C(C=C1)C)C)C
Compound: 2,3,5-Trimethoxytoluene
SMILES: O(C=1C(=CC(OC)=CC1OC)C)C
Compound: (-)-Globulol
SMILES: O[C@]1([C@]2([C@]([C@@]3(C([C@@]3(CC1)[H])(C)C)[H])([C@@H](CC2)C)[H])[H])C
Compound: E-Isocroweacin
SMILES: O1C2=C(OC1)C=CC(=C2OC)/C=C/C
Compound: Dihydroeugenol
SMILES: O(C=1C=C(CCC)C=CC1O)C
Compound: m-Eugenol
SMILES: O(C1=C(O)C=C(CC=C)C=C1)C
Compound: 2,4,5-Trimethoxybenzoic acid
SMILES: O(C=1C(=CC(OC)=C(OC)C1)C(O)=O)C
Compound: orotic acid
SMILES: OC(=O)c1cc(=O)[nH]c(=O)[nH]1
Compound: p-Methoxypropiophenone
SMILES: O(C1=CC=C(C(=O)CC)C=C1)C
Compound: Bulnesol
SMILES: OC([C@]1(C[C@]2([C@H](CCC2=C(CC1)C)C)[H])[H])(C)C
Compound: alpha-Bisabolol
SMILES: OC(C1CCC(=CC1)C)(CCC=C(C)C)C
Compound: Isospathulenol
SMILES: O[C@@]1([C@]2([C@@]3(C([C@@]3(CCC(=C2CC1)C)[H])(C)C)[H])[H])C
Compound: 1,2,3,4-Tetramethoxybenzene
SMILES: O(C=1C(OC)=C(OC)C=CC1OC)C
Compound: 3,4-Methylenedioxyacetophenone
SMILES: O1C2=C(OC1)C=CC(=C2)C(=O)C
Compound: Kaurene
SMILES: C123[C@]([C@]4([C@](CC1)(C(CC=C4)(C)C)[H])C)(CC[C@@](C2)([C@H](C3)C)[H])[H]
Compound: 3,4-Methylenedioxypropiophenone
SMILES: O1C2=C(OC1)C=CC(=C2)C(=O)CC
Compound: 2,4-Dimethoxyacetophenone
SMILES: O(C1=C(C=CC(OC)=C1)C(=O)C)C
Compound: 2,6-Dimethoxyacetophenone
SMILES: O(C1=C(C(OC)=CC=C1)C(=O)C)C
Compound: 1-(3,4-Methylenedioxyphenyl)-propane-1-ol
SMILES: O1C=2C=C(C(O)CC)C=CC2OC1
Compound: Piperonol
SMILES: O1C2=C(OC1)C=CC(=C2)CO
Compound: 3-Methoxy-5-methylphenol
SMILES: O(C1=CC(=CC(O)=C1)C)C
Compound: 2',4'-Dimethoxypropiophenone
SMILES: O(C1=C(C(=O)CC)C=CC(OC)=C1)C
Compound: 4,6-Dimethoxy-phthalide
SMILES: O1CC2=C(C=C(OC)C=C2OC)C1=O
Compound: 3,4-Methylenedioxyphenyl-1-propanal
SMILES: O1C=2C=C(CCC=O)C=CC2OC1
Compound: 3,4,5-Trimethoxyphenyl-2-propanone
SMILES: O(C1=CC(CC(=O)C)=CC(OC)=C1OC)C
Compound: 4-(Dimethoxymethyl)-1,2-dimethoxybenzene
SMILES: O(C(OC)C1=CC(OC)=C(OC)C=C1)C
Compound: Propioveratrone
SMILES: O(C=1C=C(C(=O)CC)C=CC1OC)C
Compound: Dihydromethyleugenol
SMILES: O(C=1C=C(CCC)C=CC1OC)C
Compound: pregna-4,9(11)-diene-3,20-dione
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: 2',4'-Dimethoxy-3'-methylpropiophenone
SMILES: O(C1=C(C=CC(OC)=C1C)C(=O)CC)C
Compound: 1-Hydroxy-2-(prop-2-enyl)-4,5-methylenedioxybenzene
SMILES: O1C2=C(OC1)C=C(O)C(=C2)CC=C
Compound: 3-(2,4,6-Trimethoxyphenyl)-2-butanone
SMILES: O(C1=C(C(C)C(=O)C)C(OC)=CC(OC)=C1)C
Compound: 1,2-Dimethoxy-4-(1,2-dimethoxyethyl)-benzene
SMILES: O(C(C1=CC(OC)=C(OC)C=C1)COC)C
Compound: 1,24(S)-dihydroxyvitamin D2
SMILES: C[C@H](/C=C/[C@](C)(C(C)C)O)[C@H]1CCC2/C(/CCC[C@@]21C)=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C