MonarchInit/C3PO huggingface dataset:
Compound: 5'-d[GCGAGTGAT(6-4)TATGGACGG]-3'
SMILES: Cc1cn2[C@H]3C[C@H](OP(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]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)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3
Compound: neostigmine
SMILES: CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Compound: 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(O)(O)=O
Compound: N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal
SMILES: C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)=O)=O)(=O)[H]
Compound: N,O-dimethyltyramine
SMILES: CNCCc1ccc(OC)cc1
Compound: lactamide
SMILES: CC(O)C(N)=O
Compound: 2-aminooctanoic acid
SMILES: CCCCCCC(N)C(O)=O
Compound: monomethyl succinate
SMILES: COC(=O)CCC(O)=O
Compound: 3-dehydro-D-glucose-6-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H]1O
Compound: 5'-d[CCCGTCCATAATCACTCG]-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]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)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]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Compound: 5'-d[TC]-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO
Compound: neostigmine methyl sulfate
SMILES: COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
Compound: 1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(1-)
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: eupatin
SMILES: COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: patuletin
SMILES: COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
Compound: dT(6-4)T
SMILES: O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO
Compound: 5'-d[CGAGCTGCCTTCAGTCG]-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)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=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]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: dT5
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]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)O2)c(=O)[nH]c1=O
Compound: 1-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Compound: 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: zaragozic acid A
SMILES: CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O
Compound: formestane
SMILES: [H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Compound: 3',5'-cyclic UMP
SMILES: O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
Compound: ornidazole
SMILES: Cc1ncc(n1CC(O)CCl)[N+]([O-])=O
Compound: urea hydrogen peroxide
SMILES: OO.NC(N)=O
Compound: trifluridine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Compound: cis-trans-nepetalactone
SMILES: [C@]12([C@@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]
Compound: tolylfluanid
SMILES: CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1
Compound: 3',5'-cyclic dTMP
SMILES: Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O
Compound: beta-D-galactosyl-N-(tetracosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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: alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-hexacosanoylceramide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: trans-cis-nepetalactone
SMILES: [C@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]
Compound: thallium(I) acetate
SMILES: [Tl+].CC([O-])=O
Compound: tetrazolium violet
SMILES: [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12
Compound: tetrazolium violet(1+)
SMILES: c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12
Compound: tetrazolium blue
SMILES: [Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
Compound: Nepodin
SMILES: CC(=O)c1c(C)cc2cccc(O)c2c1O
Compound: tetrazolium blue(2+)
SMILES: COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
Compound: (S)-3,5-dihydroxyphenylglycine zwitterion
SMILES: [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1
Compound: nereistoxin
SMILES: CN(C)C1CSSC1
Compound: 3,5-dihydroxyphenylglyoxylate
SMILES: Oc1cc(O)cc(c1)C(=O)C([O-])=O
Compound: tannic acid
SMILES: Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Compound: dazomet
SMILES: CN1CSC(=S)N(C)C1
Compound: sodium molybdate dihydrate
SMILES: O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O
Compound: sodium molybdate (anhydrous)
SMILES: [Na+].[Na+].[O-][Mo]([O-])(=O)=O
Compound: 1-O-octadecyl-sn-glycero-3-phosphocholine
SMILES: [C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: alpha-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-sphinganine
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)CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC
Compound: 1-palmitoyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: neriifolin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O
Compound: 1-stearoyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: sodium metavanadate
SMILES: [Na+].[O-][V](=O)=O
Compound: alpha-D-galactosyl-N-[(4Z)-9-(2-decylcyclopropyl)non-4-enoyl]phytosphingosine
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)CC\C=C/CCCCC1CC1CCCCCCCCCC
Compound: metavanadate
SMILES: [O-][V](=O)=O
Compound: sodium periodate
SMILES: [Na+].[O-]I(=O)(=O)=O
Compound: sodium metaborate
SMILES: [Na+].[O-]B=O
Compound: sodium lactate
SMILES: [Na+].CC(O)C([O-])=O
Compound: sodium bromate
SMILES: [Na+].[O-]Br(=O)=O
Compound: 12(R)-HPETE(1-)
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: 12-oxo-ETE(1-)
SMILES: CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate
SMILES: CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O
Compound: (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate
SMILES: CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O
Compound: (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate
SMILES: CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O
Compound: (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate
SMILES: CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: [8)-alpha-Neu5Pr-(2->]10
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: nerolidol
SMILES: [H]C(CCC(C)(O)C=C)=C(C)CCC=C(C)C
Compound: aklaviketone
SMILES: CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: 1-O-octadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: rifaximin
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn15)c4c3C2=O
Compound: pridinol
SMILES: OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
Compound: potassium tellurite
SMILES: [K+].[K+].[O-][Te]([O-])=O
Compound: potassium chromate
SMILES: [K+].[K+].[O-][Cr]([O-])(=O)=O
Compound: nerolidyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CCC(C)(OP(O)(=O)OP(O)(O)=O)C=C
Compound: pipemidic acid
SMILES: CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCNCC1
Compound: picropodophyllotoxin
SMILES: [H][C@]12COC(=O)[C@@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O
Compound: phenylarsine oxide
SMILES: O=[As]c1ccccc1
Compound: penimepicycline
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O.[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C
Compound: arotinoid acid
SMILES: C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Compound: pipacycline
SMILES: [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
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: pipacycline(1+)
SMILES: [H+].[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C
Compound: nimustine
SMILES: Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
Compound: nimustine(1+)
SMILES: C1=[NH+]C(=NC(=C1CNC(=O)N(N=O)CCCl)N)C
Compound: splitomicin
SMILES: O=C1CCc2c(O1)ccc1ccccc21
Compound: sodium tetradecyl sulfate
SMILES: [Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O
Compound: tetradecyl sulfate
SMILES: CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O
Compound: tetradecyl sulfonic acid
SMILES: CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O
Compound: ikarugamycin
SMILES: C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@](CCCNC(C=CC4)=O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]
Compound: N-phthaloyl-L-glutamic acid
SMILES: OC(=O)CC[C@H](N1C(=O)c2ccccc2C1=O)C(O)=O
Compound: N-acetyl-D-glucosaminitol
SMILES: CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: netilmycin
SMILES: CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O
Compound: miltefosine
SMILES: CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
Compound: (R)-2-(4-chloro-2-methylphenoxy)propanoate
SMILES: C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O
Compound: (S)-2-(4-chloro-2-methylphenoxy)propanoate
SMILES: C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O
Compound: methyltrioctylammonium chloride
SMILES: [Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
Compound: (S)-dichlorprop(1-)
SMILES: C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O
Compound: (R)-dichlorprop(1-)
SMILES: C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O
Compound: netilmicin sulfate
SMILES: S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.S(O)(O)(=O)=O.[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2OC(=CC[C@H]2N)CN)N)NCC)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O
Compound: 1-O-octadecyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: epsilon-rhodomycinone
SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC
Compound: phenanthridone
SMILES: O=c1[nH]c2ccccc2c2ccccc12
Compound: methyltrioctylammonium
SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
Compound: 1-icosanoyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC
Compound: 13-dihydrodaunorubicin(1+)
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O
Compound: 13-deoxydaunorubicin(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1
Compound: melibionic acid
SMILES: OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-palmitoyl-2-decanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Compound: 1-palmitoyl-2-hexanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Compound: 1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
Compound: lauryl sulfobetaine
SMILES: CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O
Compound: 1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: glutamine hydroxamate
SMILES: N[C@@H](CCC(=O)NO)C(O)=O
Compound: 2-heptyl-4-hydroxyquinoline
SMILES: CCCCCCCc1cc(O)c2ccccc2n1
Compound: BW B70C
SMILES: CC(\C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
Compound: 19-oxotestosterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
Compound: aklanonate
SMILES: CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O
Compound: tomelukast
SMILES: CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Compound: methyl aklanonate
SMILES: CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
Compound: alpha-D-GalNAc-(1->2)-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: peonidin
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: sodium phenylbutyrate
SMILES: [Na+].[O-]C(=O)CCCc1ccccc1
Compound: 4-phenylbutyrate
SMILES: [O-]C(=O)CCCc1ccccc1
Compound: petunidin
SMILES: COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: 3,3'-neotrehalosadiamine
SMILES: N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H]1O
Compound: 2-amino-5-chloro-cis,cis-muconic 6-semialdehyde
SMILES: [H]C(=O)C(\Cl)=C/C=C(/N)C(O)=O
Compound: nitrosulindac
SMILES: CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O
Compound: 8(S)-HPETE(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO
Compound: lactitol
SMILES: OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: 8-oxo-ETE(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC([O-])=O
Compound: (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate
SMILES: CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC([O-])=O
Compound: (8E,10S)-10-hydroxy-8-octadecenoate
SMILES: CCCCCCCC[C@H](O)\C=C\CCCCCCC([O-])=O
Compound: 1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole
SMILES: Clc1ccc(c(Cl)c1)C(=O)n1nnc2ccccc12
Compound: benzotriazole
SMILES: c1ccc2[nH]nnc2c1
Compound: nonadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-(2,4-dichlorobenzoyl)-1H-benzimidazole
SMILES: Clc1ccc(c(Cl)c1)C(=O)n1cnc2ccccc12
Compound: 2-(benzoylamino)-4-nitrobenzoic acid
SMILES: OC(=O)c1ccc(cc1NC(=O)c1ccccc1)[N+]([O-])=O
Compound: 4-nitroanthranilic acid
SMILES: Nc1cc(ccc1C(O)=O)[N+]([O-])=O
Compound: 2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate
SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1
Compound: 2-(aminomethyl)-3,4,6-trichlorophenol
SMILES: NCc1c(O)c(Cl)cc(Cl)c1Cl
Compound: 2-benzoylbenzene-1,4-diyl bis(4-bromo-3-nitrobenzoate)
SMILES: [O-][N+](=O)c1cc(ccc1Br)C(=O)Oc1ccc(OC(=O)c2ccc(Br)c(c2)[N+]([O-])=O)c(c1)C(=O)c1ccccc1
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(hexacosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (8E,10S)-10-hydroperoxy-8-octadecenoate
SMILES: CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O
Compound: 1-oleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
Compound: 2-chloro-N-(2-nitrophenyl)-5-(1-piperidinylsulfonyl)benzamide
SMILES: [O-][N+](=O)c1ccccc1NC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1
Compound: beta-D-glucosyl-N-(hexacosanoyl)sphingosine
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=C\CCCCCCCCCCCCC
Compound: 2-propyn-1-yl 2,4,6-tribromophenyl phthalate
SMILES: Brc1cc(Br)c(OC(=O)c2ccccc2C(=O)OCC#C)c(Br)c1
Compound: (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O
Compound: 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCC\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate
SMILES: CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O
Compound: tricin 7-O-glucoside
SMILES: COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: 3-[(4-bromophenyl)amino]-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILES: COc1ccc(cc1)C(CC(=O)c1ccccc1)Nc1ccc(Br)cc1
Compound: 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 6-chloro-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine
SMILES: Clc1ccc2nnc(-c3ccccc3)n2n1
Compound: tricin 7-O-[sinapoyl]-glucoside
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Compound: (11Z)-octadecenoyl-CoA
SMILES: CCCCCC\C=C/CCCCCCCCCC(=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: ethyl 4-(3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(OC)c1
Compound: N-(4-bromophenyl)-2-{4-[(4-bromophenyl)carbamoyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
SMILES: Brc1ccc(NC(=O)c2ccc(cc2)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc2ccc(Br)cc2)cc1
Compound: 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1
Compound: (6Z)-octadecenoyl-CoA
SMILES: CCCCCCCCCCC\C=C/CCCCC(=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: N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILES: CCc1ccc(cc1)-c1nc2cc(NC(=O)c3cccc(c3)[N+]([O-])=O)ccc2o1
Compound: N-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-2,2-diphenylacetamide
SMILES: O=C(Nc1ccc(\C=C\C(=O)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1
Compound: 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide
SMILES: Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1
Compound: N-(3,5-dimethylphenyl)glycine
SMILES: Cc1cc(C)cc(NCC(O)=O)c1
Compound: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide
SMILES: NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
Compound: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
SMILES: Cl.NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
Compound: isovitexin 7-O-[feruloyl]-glucoside
SMILES: COc1cc(\C=C\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Compound: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+)
SMILES: [NH3+]CCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
Compound: 2-(2,4-dichlorophenoxy)propanoic acid
SMILES: CC(Oc1ccc(Cl)cc1Cl)C(O)=O
Compound: isovitexin 7-O-[isoferuloyl]-glucoside
SMILES: COc1ccc(\C=C\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
Compound: pararosaniline free base
SMILES: Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1
Compound: (R)-dichlorprop
SMILES: C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
Compound: (S)-dichlorprop
SMILES: C[C@H](Oc1ccc(Cl)cc1Cl)C(O)=O
Compound: 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO
Compound: phenyl biguanide
SMILES: NC(=N)NC(=N)Nc1ccccc1
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
Compound: blebbistatin
SMILES: Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c1ccccc1
Compound: monastrol
SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
Compound: (R)-monastrol
SMILES: O=C(C=1[C@@H](C=2C=C(C=CC2)O)NC(NC1C)=S)OCC
Compound: (S)-monastrol
SMILES: CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: sinapoyl-isovitexin 2''-O-arabinoside
SMILES: COc1cc(\C=C\C(=O)O[C@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@H]2O)cc(OC)c1O
Compound: (R)-blebbistatin
SMILES: Cc1ccc2N=C3N(CC[C@]3(O)C(=O)c2c1)c1ccccc1
Compound: (S)-blebbistatin
SMILES: Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c1ccccc1
Compound: 1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene
SMILES: N\C(Sc1ccccc1)=C(C#N)/C(C#N)=C(\N)Sc1ccccc1
Compound: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
SMILES: CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Compound: hydroxy-2-naphthalenyl-methyl phosphonic acid trisacetoxymethylester
SMILES: CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O
Compound: LM-1685
SMILES: COC(=O)c1cc2cc(ccc2n1Cc1ccc(Cl)cc1)S(C)(=O)=O
Compound: Y-27632
SMILES: C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO
Compound: 2''-O-(4-sinapoylarabinosyl)isoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)[C@H](O)[C@H]3O)c(O)cc2o1
Compound: 2''-O-alpha-L-arabinopyranosylisoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Compound: N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O
Compound: chrysoeriol 7-O-gentiobioside
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: NU 1025
SMILES: Cc1nc(=O)c2cccc(O)c2[nH]1
Compound: 14-Deacetylnudicauline
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: neurosporaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: calmidazolium
SMILES: Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1
Compound: quinpirole
SMILES: CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12
Compound: 2-methyl-6-all-trans-nonaprenyl-1,4-benzoquinone
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1
Compound: tyrphostin AG 1478
SMILES: COC1=C(OC)C=C2C(NC3=CC(Cl)=CC=C3)=NC=NC2=C1
Compound: tyrphostin AG 825
SMILES: C(=C/C=1C=C(CSC2=NC=3C=CC=CC3S2)C(=C(C1)OC)O)(\C(=O)N)/C#N
Compound: 2-methyl-6-phytylhydroquinone
SMILES: CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O
Compound: 2,3-dimethyl-6-phytylhydroquinone
SMILES: CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O
Compound: sulindac sulfide
SMILES: CSc1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12
Compound: 2-methyl-6-geranylgeranyl-1,4-benzoquinol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O
Compound: 2,3-dimethyl-6-geranylgeranyl-1,4-benzoquinol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O
Compound: 7-O-(6-sinapoylglucosyl)isovitexin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Compound: methioninehydroxamic acid
SMILES: CSCCC(N)C(=O)NO
Compound: dibenzoylmethane
SMILES: O=C(CC(=O)c1ccccc1)c1ccccc1
Compound: 2,4,4',6-tetrahydroxydibenzoylmethane
SMILES: Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1O
Compound: L-arginine hydroxamate
SMILES: N[C@@H](CCCNC(N)=N)C(=O)NO
Compound: neurotensin
SMILES: [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O
Compound: 7-O-[6-(6-methoxycaffeoyl)glucosyl]isovitexin
SMILES: COc1cc(O)c(O)cc1\C=C\C(=O)OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: iodonitrotetrazolium chloride
SMILES: [Cl-].[O-][N+](=O)c1ccc(cc1)-n1nc(n[n+]1-c1ccc(I)cc1)-c1ccccc1
Compound: iodonitrotetrazolium
SMILES: [O-][N+](=O)c1ccc(cc1)-n1nc(n[n+]1-c1ccc(I)cc1)-c1ccccc1
Compound: 5-bromo-4-chloro-3-indolyl beta-D-glucoside
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: guanazole
SMILES: Nc1n[nH]c(N)n1
Compound: 2''-O-(6-sinapoylglucosyl)isovitexin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
Compound: Gly-His-Lys
SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(O)=O
Compound: ghrelin
SMILES: C(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N1[C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N2[C@@H](CCC2)C(N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N4[C@@H](CCC4)C(=O)N[C@H](C(=O)O)CCCNC(=N)N)=O)CCC(=O)N)CC(C)C)CCCCN)C)=O)=O)CCCCN)CCCCN)CO)CCC(=O)O)CCCCN)CCCNC(N)=N)CCC(=O)N)CCC(=O)N)C(C)C)CCCNC(N)=N)CCC(=O)N)CC=5N=CNC5)CCC(=O)O)=O)CO)CC(C)C)CC=6C=CC=CC6)COC(=O)CCCCCCC)CO)N
Compound: 2''-O-(beta-D-glucosyl)isovitexin
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1
Compound: phytyl diphosphate(3-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: isovitexin 2''-O-arabinoside
SMILES: OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: gastrin-34
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isovitexin
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: 7-O-(beta-D-glucosyl)isovitexin
SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: gastrin-17
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: 1-naphthyl dihydrogen phosphate
SMILES: OP(O)(=O)Oc1cccc2ccccc12
Compound: 1-butyryl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC
Compound: 1-oleoyl-2-decanoyl-sn-glycerol
SMILES: O([C@@H](CO)COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCCCC)=O
Compound: 1-oleoyl-2-lauroyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-arachidonoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: nevadensin
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1
Compound: 1-oleoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: gastrin-14
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: 2-decanoylglycerol
SMILES: CCCCCCCCCC(=O)OC(CO)CO
Compound: 2-lauroylglycerol
SMILES: CCCCCCCCCCCC(=O)OC(CO)CO
Compound: 2-tetradecanoylglycerol
SMILES: CCCCCCCCCCCCCC(=O)OC(CO)CO
Compound: 2-palmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)CO
Compound: 2-stearoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Compound: 2-linoleoylglycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO
Compound: carbonyl cyanide p-trifluoromethoxyphenylhydrazone
SMILES: FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1
Compound: D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu
SMILES: N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: meso-butane-2,3-diol
SMILES: C[C@@H](O)[C@H](C)O
Compound: 4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)tricin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Compound: 1-octanoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
Compound: 1-lauroyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu
SMILES: N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: 1-myristoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: exendin-3
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Compound: 1-icosanoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-linoleoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-arachidonoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: etanidazole
SMILES: N1(C=CN=C1[N+]([O-])=O)CC(NCCO)=O
Compound: 2-alpha-linolenoylglycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO
Compound: 1-oleoyl-2-(alpha-linolenoyl)-sn-glycerol
SMILES: [H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: phytyl phosphate(2-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])([O-])=O
Compound: D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu
SMILES: N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: elaidylphosphocholine
SMILES: CCCCCCCC\C=C\CCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-O-cis-caffeoylquinic acid
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
Compound: N(gamma)-nitro-L-arginine methyl ester
SMILES: [C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O
Compound: 4-O-trans-caffeoylquinic acid
SMILES: O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Compound: 5-bromo-4-chloro-3-indolyl sulfate
SMILES: OS(=O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 3-O-sinapoylquinic acid
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Compound: serine hydroxamate
SMILES: NC(CO)C(=O)NO
Compound: 4-O-sinapoylquinic acid
SMILES: C1=C(C(=C(C=C1/C=C/C(O[C@H]2[C@H](O)C[C@@](C[C@H]2O)(C(O)=O)O)=O)OC)O)OC
Compound: 5-O-sinapoylquinic acid
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Compound: 5-bromo-4-chloro-3-indolyl octanoate
SMILES: CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 3-p-coumaroylquinic acid
SMILES: [H]C(=Cc1ccc(O)cc1)C(=O)O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Compound: 5-p-coumaroylquinic acid
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O)C(O)=O
Compound: 5-bromo-4-chloro-3-indolyl alpha-D-mannoside
SMILES: [H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 5-bromo-4-chloro-3-indolyl alpha-D-glucoside
SMILES: [H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 1-decanoyl-sn-glycerol
SMILES: CCCCCCCCCC(=O)OC[C@@H](O)CO
Compound: 1-capryl-2-oleoyl-sn-glycerol
SMILES: [H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 5-bromo-4-chloro-3-indolyl alpha-D-galactoside
SMILES: [H][C@@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 5-bromo-4-chloro-3-indolyl phosphate
SMILES: OP(O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 7-O-(6-p-coumaroylglucosyl)chrysoeriol
SMILES: [H]C(=Cc1ccc(O)cc1)C(=O)OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: nicardipine hydrochloride
SMILES: C1(C=2C=C(C=CC2)[N+](=O)[O-])C(=C(NC(=C1C(OC)=O)C)C)C(OCCN(CC3=CC=CC=C3)C)=O.Cl
Compound: 5-bromo-4-chloro-3-indolyl beta-D-glucuronide
SMILES: [H][C@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 5-bromo-4-chloro-3-indolyl alpha-D-glucuronide
SMILES: [H][C@@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 5-bromo-4-chloro-3-indolyl beta-D-glucosaminide
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: 5-bromo-4-chloro-3-indolyl beta-D-galactosaminide
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: isoorientin 7-O-glucoside
SMILES: OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoorientin
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 7-O-(6-sinapoylglucosyl)isoorientin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Compound: 7-O-(6-feruoylglucosyl)isoorientin
SMILES: COc1cc(ccc1O)\C=C\C(=O)OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2''-O-beta-D-glucosylisoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Compound: 7-O-(6-sinapoylglucosyl)isoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3O[C@H](COC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: beta-L-galactose 1-phosphate(2-)
SMILES: OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1
Compound: D-galactopyranuronate
SMILES: OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: 3-decanoyl-sn-glycerol
SMILES: CCCCCCCCCC(=O)OC[C@H](O)CO
Compound: 3-lauroyl-sn-glycerol
SMILES: OC[C@H](COC(CCCCCCCCCCC)=O)O
Compound: 1-lauroyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](O)CO
Compound: niclosamide
SMILES: OC1=CC=C(Cl)C=C1C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
Compound: 7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]luteolin
SMILES: O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 3-lauroyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-lauroyl-2-oleoylglycerol
SMILES: CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
Compound: 3-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](O)CO
Compound: rac-1-monolauroylglycerol
SMILES: CCCCCCCCCCCC(=O)OCC(O)CO
Compound: nicosulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
Compound: 2-oleoyl-3-myristoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-myristoyl-2-oleoylglycerol
SMILES: CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
Compound: feruloylagmatine
SMILES: COc1cc(\C=C\C(=O)NCCCCNC(N)=N)ccc1O
Compound: 2-keto-3-deoxy-L-galactonate
SMILES: OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O
Compound: 2-oleoyl-3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: rac-1-monodecanoylglycerol
SMILES: CCCCCCCCCC(=O)OCC(O)CO
Compound: 1-palmitoyl-2-oleoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
Compound: 3-deoxy-L-threo-hex-2-ulopyranosonate
SMILES: O[C@H]1COC(O)(C[C@@H]1O)C([O-])=O
Compound: 3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO
Compound: 2''-O-(6-feruloylglucosyl)isovitexin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
Compound: rac-1-monostearoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
Compound: 7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]apigenin
SMILES: O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 2-oleoyl-3-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 7-O-beta-D-glucosylisoscoparin
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: 1-linoleoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
Compound: rac-1-monomyristoylglycerol
SMILES: CCCCCCCCCCCCCC(=O)OCC(O)CO
Compound: 3-linoleoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Compound: 4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Compound: 1-monolinolein
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO
Compound: 6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1
Compound: 3-linoleoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-linoleoyl-2-oleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 3-arachidonoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](O)CO
Compound: 2-oleoyl-3-arachidonoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-arachidonoyl-2-oleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-alpha-linolenoyl-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
Compound: 3-alpha-linolenoyl-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Compound: 1-alpha-linolenoylglycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO
Compound: 1-alpha-linolenoyl-2-oleoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 2-oleoyl-3-alpha-linolenoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1-alpha-linolenoyl-2-oleoylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1,2-dioleoyl-3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: palmityl palmitate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Compound: 1,2-hexadecanediol
SMILES: CCCCCCCCCCCCCCC(O)CO
Compound: 2-hydroxypalmityl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC
Compound: isoschaftoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Compound: 1-stearoyl-2-oleoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: L-cycloserine
SMILES: [H][C@]1(N)CONC1=O
Compound: dT10
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]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)O2)c(=O)[nH]c1=O
Compound: dT8
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]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)O2)c(=O)[nH]c1=O
Compound: 14-dihydroxycornestin
SMILES: CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\C(CC2=C1C(=O)OC2=O)=C/C
Compound: dT4
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]3CO)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: 2-palmitoyloxypalmityl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-arachidonoylglycerol
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O
Compound: (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid
SMILES: CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O
Compound: procyanidin B8
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)c1ccc(O)c(O)c1)c2O
Compound: procyanidin B6
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)c1ccc(O)c(O)c1)c2O
Compound: decyl oleate
SMILES: CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: procyanidin B5
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)c1ccc(O)c(O)c1)c2O
Compound: palmityl oleate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: palmitoleyl alcohol
SMILES: CCCCCC\C=C/CCCCCCCCO
Compound: palmitoleyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCC
Compound: stearyl oleate
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: oleyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: icosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCO
Compound: arachidyl oleate
SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: palmityl palmitoleate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC
Compound: N-nicotinoylglycine
SMILES: OC(=O)CNC(=O)c1cccnc1