MonarchInit/C3PO huggingface dataset:
Compound: rifampicin para-naphthoquinone carboxamide(2-)
SMILES: [C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
Compound: N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine
SMILES: C(N[C@H](C(O)=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-(9Z,12Z,15Z)-octadecatrienoylglycine
SMILES: C(NCC(O)=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-(9Z-octadecenoyl)-(2S)-hydroxyglycine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)O)=C\CCCCCCCC
Compound: (2S)-alpha-hydroxyglycine
SMILES: C([C@@H](N)O)(=O)O
Compound: N-hexadecanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCCCCCCC)CCCCC(N[C@H](C(O)=O)O)=O
Compound: N-tetradecanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCCCCCCCCCC)(=O)N[C@H](C(O)=O)O
Compound: N-dodecanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCCCCCCCC)(=O)N[C@H](C(O)=O)O
Compound: N-decanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCCCCCC)(=O)N[C@H](C(O)=O)O
Compound: N-octanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCCCC)(=O)N[C@H](C(O)=O)O
Compound: N-hexanoyl-(2S)-hydroxyglycine
SMILES: C(CCCCC)(=O)N[C@H](C(O)=O)O
Compound: 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-(7-hydroxyheptanoyl)-sn-glycero-3-phosphocholine
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCO
Compound: 1-palmitoyl-2-(9-hydroxynonanoyl)-sn-glycero-3-phosphocholine
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCCO
Compound: 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphoethanolamine
SMILES: C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphoethanolamine
SMILES: C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCC(O)[H])=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 5'-pApG-3'(3-)
SMILES: O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)COP(=O)([O-])[O-])P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]
Compound: 5'-ApG-3'(1-)
SMILES: O([C@@H]1[C@H](O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]1O)CO)P(OC[C@H]4O[C@@H](N5C=6N=C(NC(=O)C6N=C5)N)[C@@H]([C@@H]4O)O)(=O)[O-]
Compound: akuammicine(1+)
SMILES: C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C(=O)OC)(C4)[H])=C\C)C5=CC=CC=C5N2
Compound: D-galactose 4-sulfate
SMILES: OC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)CO
Compound: asulam-potassium
SMILES: C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[K+]
Compound: (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
SMILES: C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O
Compound: 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[H])=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: C([C@H](CO)O)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphate(2-)
SMILES: P(=O)([O-])([O-])OC[C@H](OC(CCCC=O)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphate(2-)
SMILES: P(=O)([O-])([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-O-(1Z-hexadecenyl)-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC
Compound: 1-O-(1Z-hexadecenyl)-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC
Compound: 1-O-hexadecyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC
Compound: 1-O-hexadecyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC
Compound: 6-hydroxymethyladenine
SMILES: C=1N=C(C=2N=CNC2N1)NCO
Compound: precondylocarpine acetate
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C=[N+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O
Compound: dihydroprecondylocarpine acetate
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(C=[N+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O
Compound: (-)-vincadifformine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC
Compound: estetrol
SMILES: C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O
Compound: nitryl chloride
SMILES: [N+](=O)(Cl)[O-]
Compound: FADH2-C4alpha-hydroperoxide(2-)
SMILES: P(=O)([O-])(OC[C@H]([C@@H](O)[C@H](CN1C2=NC(=O)NC(C2(NC3=C1C=C(C)C(=C3)C)OO)=O)O)O)OP(=O)(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)[O-]
Compound: petrobactin(1+)
SMILES: C(=O)([O-])C(CC(=O)NCCC[NH2+]CCCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCC[NH2+]CCCCNC(C2=CC=C(C(=C2)O)O)=O)O
Compound: Fe(III)-petrobactin(1-)
SMILES: C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)NCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCNC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5
Compound: cyclopyrimorate
SMILES: N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C
Compound: pyrifluquinazon
SMILES: C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F
Compound: 2'-hydroxytriclocarban
SMILES: C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O
Compound: 2'-sulfooxytriclocarban
SMILES: C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O
Compound: 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-)
SMILES: C=12C(=CC(=C3C1C(C(C(=C2[O-])O)=O)=C(C=C3O)O)C)O
Compound: N-(1-acetylpiperidin-4-yl)-N'-[4-(trifluoromethoxy)phenyl]urea
SMILES: C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O
Compound: N-[1-(methanesulfonyl)piperidin-4-yl]-N'-[4-(trifluoromethoxy)phenyl]urea
SMILES: C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O
Compound: 4,4'-dichlorocarbanilide
SMILES: C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O
Compound: 5-methyl-CTP(4-)
SMILES: [C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O
Compound: 5-methyl-CMP(2-)
SMILES: [C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O
Compound: TMP(2-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O
Compound: pseudo-UTP(4-)
SMILES: [C@@H]1(C=2C(NC(NC2)=O)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O
Compound: nectriapyrone  D
SMILES: C=1(C=C(OC(C1C)=O)/C(/C)=C/CO)OC
Compound: 3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILES: COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1
Compound: formyl phosphate(1-)
SMILES: [H]C(=O)OP(O)([O-])=O
Compound: 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one
SMILES: C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)O
Compound: 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-)
SMILES: C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)[O-]
Compound: 10-hydroxyusambarensine
SMILES: C(=C\1/CN2CCC3=C([C@@]2(C[C@@]1(CC=4C5=C(C=6C=CC=CC6N5)C=CN4)[H])[H])NC=7C=CC(=CC37)O)\C
Compound: tyramine phosphate
SMILES: NCCC1=CC=C(C=C1)OP(=O)(O)O
Compound: O-trimethoxy-3,4,5-cinnamate-OH-vincamajine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC(=CC=C6N(C)[C@]35[H])O)[C@@]4(OC(\C=C\C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H]
Compound: 3-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylic acid methyl ester
SMILES: C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O
Compound: 3-[(10R)-10,11-epoxy]farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylic acid methyl ester
SMILES: C1([C@@](C(=C(C(=C1C)[O-])C(=O)OC)C)(C/C=C(/CC/C=C(/CC[C@@H]2C(C)(C)O2)\C)\C)C)=O
Compound: andrastin E(1-)
SMILES: C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O
Compound: PDPT 14:0/14:0
SMILES: [C@](COC(CCCCCCCCCCCCC)=O)(OC(=O)CCCCCCCCCCCCC)([H])COP(OCCC[S+](C)C)([O-])=O
Compound: andrastin D(1-)
SMILES: C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O
Compound: andrastin F(1-)
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O
Compound: andrastin C(1-)
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O
Compound: andrastin B(1-)
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O
Compound: andrastin A(1-)
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4[O-])C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O
Compound: saflufenacil
SMILES: C(=O)(C1=C(C=C(C(=C1)N2C(N(C(=CC2=O)C(F)(F)F)C)=O)F)Cl)NS(N(C)C(C)C)(=O)=O
Compound: methfuroxam
SMILES: O1C(=C(C(=C1C)C(=O)NC2=CC=CC=C2)C)C
Compound: pyriminostrobin
SMILES: C(/C(=C/OC)/C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3Cl)Cl)(OC)=O
Compound: GM1-GM1 dimer
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(C)=O)O[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O
Compound: GD1a-GD1a dimer
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O
Compound: GM1-GD1a hybrid ganglioside dimer
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NCCC(CCCCC(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]2O[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)[C@@H]([C@H]2O)O)CO)=O)=O)[C@@H]([C@H]1O)O)CO)[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O[C@@]%11(C[C@@H]([C@H]([C@@](O%11)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O
Compound: (+)-vincadifformine(1+)
SMILES: C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC
Compound: chlorfenac(1-)
SMILES: C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl
Compound: chlorfenac-ammonium
SMILES: C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[NH4+]
Compound: chlorfenac-sodium
SMILES: C1(=CC=C(C(=C1Cl)CC([O-])=O)Cl)Cl.[Na+]
Compound: (+)-vincadifformine
SMILES: C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC
Compound: (R)-DRF053 hydrochloride hydrate
SMILES: O.OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC.Cl
Compound: O-acetyl-15alpha-stemmadenine
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O
Compound: (9R,10R)-dihydroxyoctadecanoate
SMILES: C(CCCCCCC[C@H]([C@@H](CCCCCCCC)O)O)([O-])=O
Compound: (R)-DRF053
SMILES: OC[C@H](NC1=NC=2N(C=NC2C(=N1)NC3=CC(C4=NC=CC=C4)=CC=C3)C(C)C)CC
Compound: deoxyaureothin
SMILES: C1=CC(=CC=C1/C=C(/C=C(/CCC2=C(C(C(=C(O2)OC)C)=O)C)\C)\C)[N+]([O-])=O
Compound: spectinabilin
SMILES: C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C\2/C[C@@](OC2)(C3=C(C(C(=C(O3)OC)C)=O)C)[H])[N+]([O-])=O
Compound: andrastin A
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C=O)[H])(C)C)OC(C)=O
Compound: deoxyspectinabilin
SMILES: C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)OC)C)=O)C)[N+]([O-])=O
Compound: 9beta-9,19-cyclolanost-24-ene-3beta,28-diol
SMILES: [C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(CO)C)O)C3)[H])[H]
Compound: 4alpha-formyl-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol
SMILES: [C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(C=O)C)O)C3)[H])[H]
Compound: 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate
SMILES: [C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3
Compound: triflusulfuron
SMILES: C1=CC=C(C(=C1C(O)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C
Compound: 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]
Compound: 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]
Compound: 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)[O-])[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C
Compound: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: C(C(CCP(=O)(C)O)N)(O)=O
Compound: glufosinate-P
SMILES: C([C@H](CCP(=O)(C)O)N)(O)=O
Compound: (2R)-glufosinate
SMILES: C([C@@H](CCP(=O)(C)O)N)(O)=O
Compound: (2R)-glufosinate zwitterion
SMILES: C([C@@H](CCP(=O)(C)O)[NH3+])([O-])=O
Compound: glufosinate-P zwitterion
SMILES: C([C@H](CCP(=O)(C)O)[NH3+])([O-])=O
Compound: (2R)-glufosinate zwitterion(1-)
SMILES: C([C@@H](CCP(=O)(C)[O-])[NH3+])([O-])=O
Compound: glufosinate-P zwitterion(1-)
SMILES: C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O
Compound: glufosinate-P-ammonium
SMILES: C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O.[NH4+]
Compound: omega-sulfo-beta-dihydromenaquinone-9
SMILES: C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/COS([O-])(=O)=O)\C)\C)\C
Compound: andrastin B
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])CO)[H])(C)C)OC(C)=O
Compound: 4-nitrobenzoate
SMILES: C1=C(C([O-])=O)C=CC(=C1)[N+]([O-])=O
Compound: 1-carboxybiuret(1-)
SMILES: NC(NC(NC([O-])=O)=O)=O
Compound: 1,3-dicarboxyurea(2-)
SMILES: [O-]C(NC(NC([O-])=O)=O)=O
Compound: (3S,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol
SMILES: C12=CC=C(C=C2OC[C@@H]([C@H]1O)C=3C(=CC(=CC3)OC)O)O
Compound: andrastin C
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)OC(C)=O
Compound: (3R,4R)-2'-hydroxy-4',5'-methylenedioxyisoflavan-4,7-diol
SMILES: C12=CC=C(C=C2OC[C@H]([C@H]1O)C3=C(C=C4C(=C3)OCO4)O)O
Compound: (3R,4R)-7,2',4'-trihydroxyisoflavanol
SMILES: C12=CC=C(C=C2OC[C@H]([C@H]1O)C=3C(=CC(=CC3)O)O)O
Compound: demethylluteothin(1-)
SMILES: C1=CC(=CC=C1/C=C(/C=C(/CCC2=C(C(C(=C(O2)[O-])C)=O)C)\C)\C)[N+]([O-])=O
Compound: 4-nitrobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)[N+]([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: demethyldeoxyspectinabilin(1-)
SMILES: C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)[O-])C)=O)C)[N+]([O-])=O
Compound: andrastin D
SMILES: C1CC(C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)=O
Compound: andrastin E
SMILES: C1C[C@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O
Compound: cytidine 5'-{[hydroxy(2-hydroxyethyl)phosphonoyl]phosphate}(2-)
SMILES: O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])CCO
Compound: cytidine 5'-({hydroxy[(S)-2-hydroxypropyl]phosphonoyl}phosphate)(2-)
SMILES: O(P(=O)([O-])OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H]([C@@H]1O)O)P(=O)([O-])C[C@H](C)O
Compound: andrastin F
SMILES: C1C[C@@H](C([C@@]2([C@@]1([C@]3([C@](CC2)([C@]4([C@@](C(=C3)C)(C(C(=C4O)C)=O)C)C(OC)=O)C)[H])C)[H])(C)C)O
Compound: 1,3-dicarboxyurea
SMILES: OC(NC(NC(O)=O)=O)=O
Compound: 7,2'-dihydroxy-4'-methoxyisoflavanol
SMILES: COC1=CC=C(C2COC3=CC(O)=CC=C3C2O)C(O)=C1
Compound: N(1),N(8)-bis-(dihydrocaffeoyl)spermidine
SMILES: C(CCNC(CCC=1C=CC(=C(C1)O)O)=O)CNCCCNC(CCC=2C=CC(=C(C2)O)O)=O
Compound: bis(myo-inositol) 1,3'-phosphate
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OP(=O)(O[C@H]2[C@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)O)O)O)[O-]
Compound: 2-O-(beta-D-mannosyl-(1->2)-beta-D-mannosyl)-bis(myo-inositol) 1,3'-phosphate
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OP(=O)(O[C@H]2[C@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)O)O)O[C@@H]3[C@H]([C@H]([C@H](O)[C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@H](O)[C@H](O4)CO)O)O)[O-]
Compound: 2-O-(beta-D-mannosyl)-bis(myo-inositol) 1,3'-phosphate
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OP(=O)(O[C@H]2[C@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)O)O)O[C@@H]3[C@H]([C@H]([C@H](O)[C@H](O3)CO)O)O)[O-]
Compound: 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC(C=4C=CC(=C(C4)OC)O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: vanilloyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C=4C=CC(=C(C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: orientin 2''-O-rhamnoside
SMILES: C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C
Compound: vicenin-3
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5
Compound: isovitexin 2''-O-rhamnoside
SMILES: C=1([C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2OC3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)CO)C(=C4C(OC(C=5C=CC(O)=CC5)=CC4=O)=CC1O)O
Compound: 6-C-L-arabinopyranosyl-8-C-D-xylopyranosylapigenin
SMILES: C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O
Compound: 6-C-D-Xylopyranosyl-8-C-L-arabinopyranosylapigenin
SMILES: C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)O
Compound: 6,8-di-C-alpha-L-arabinosylapigenin
SMILES: C=1(C(=C(C2=C(C1[C@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O
Compound: 8-C-glucopyranosyl-6-C-xylopyranosylapigenin
SMILES: C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)C4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O)C5OC[C@H]([C@@H]([C@H]5O)O)O
Compound: vanilloylacetic acid
SMILES: OC(CC(C=1C=CC(=C(C1)OC)O)=O)=O
Compound: cycloeucalenone
SMILES: [C@]123CCC(=O)[C@@H](C)[C@]1([H])CC[C@]4([H])[C@@]2(C3)CC[C@@]5([C@](CC[C@@]45C)([C@@H](CCC(C(C)C)=C)C)[H])C
Compound: 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-3beta-ol(1-)
SMILES: [C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(CC2)C)C)[H])[H])C3
Compound: 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol
SMILES: [C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(CO)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3
Compound: 3beta-hydroxy-24-methylene-9beta-9,19-cyclolanostan-28-al
SMILES: [C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(C=O)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3
Compound: 4alpha-carboxy-stigmasta-7,24(24(1))-dien-3beta-ol(1-)
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C([O-])=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]
Compound: (E)-4-hydroxynon-2-enoate
SMILES: C(/C=C/C(CCCCC)O)([O-])=O
Compound: 3-phenylprop-2-enal
SMILES: C=1C=CC=CC1C(=C(C=O)[H])[H]
Compound: 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]
Compound: (24Z)-4alpha-formyl-stigmasta-7,24(24(1))-dien-3beta-ol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]
Compound: 3,7-dimethylocta-2,6-dienoate(1-)
SMILES: C(C(=CC(=O)[O-])C)CC=C(C)C
Compound: demethyldeoxyspectinabilin
SMILES: C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O
Compound: 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-)
SMILES: [C@@H]1(O)[C@H](OP([O-])(=O)[O-])[C@H]([C@H](OP(OP([O-])(=O)[O-])(=O)[O-])[C@H]([C@@H]1OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP([O-])(=O)[O-]
Compound: (16R)-deshydroxymethyl-stemmadenine
SMILES: C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC
Compound: (16S)-deshydroxymethyl-stemmadenine
SMILES: C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC
Compound: 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide
SMILES: N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(CC3C)(C)C)C
Compound: (R)-fluindapyr
SMILES: N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@H]3C)(C)C)C
Compound: (S)-fluindapyr
SMILES: N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@@H]3C)(C)C)C
Compound: 6-sulfo-alpha-D-quinovose(1-)
SMILES: [C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: 6-sulfo-beta-D-quinovose(1-)
SMILES: [C@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: monoglucosyl-enterobactin
SMILES: C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O
Compound: diglucosyl-enterobactin
SMILES: C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O
Compound: triglucosyl-enterobactin
SMILES: C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O
Compound: 3-hydroxybutanenitrile
SMILES: CC(CC#N)O
Compound: D-histidine zwitterion
SMILES: C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+]
Compound: 2-[(L-alanin-3-ylcarbamoyl)methyl]-2-hydroxybutanedioate(2-)
SMILES: O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O
Compound: 2-[(2-aminoethylcarbamoyl)methyl]-2-hydroxybutanedioate
SMILES: O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O
Compound: 2-[(L-alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoate
SMILES: O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O
Compound: N(5)-[(S)-citryl]-D-ornithine(2-)
SMILES: [NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O
Compound: staphyloferrin A(5-)
SMILES: [C@](CC(N[C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O)=O)(CC([O-])=O)(O)C([O-])=O
Compound: pseudomonate C
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC([O-])=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: marinolate C
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC([O-])=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: marinoloyl-CoA C(4-)
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC(=O)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)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: pseudomonoyl-CoA C(4-)
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC(=O)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)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: (Z)-pyribencarb
SMILES: C(NC(OC)=O)C=1C(=CC=C(/C(=N\OCC=2N=C(C=CC2)C)/C)C1)Cl
Compound: icosanoyl-AMP(1-)
SMILES: C(CCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O
Compound: docosanoyl-AMP(1-)
SMILES: C(CCCCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O
Compound: 3'-O-salicyl-AMP(2-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OC(C4=C(C=CC=C4)O)=O)[C@H]3O
Compound: methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate
SMILES: COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1
Compound: (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate
SMILES: O=C/C(=C/C=C(/C([O-])=O)\O)/C
Compound: octadecanoyl-AMP(1-)
SMILES: C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O
Compound: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E)/16:0)
SMILES: [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO
Compound: 2-hydroxyoleate
SMILES: C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC
Compound: 2-hydroxygondoate
SMILES: C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]
Compound: 2-hydroxyerucate
SMILES: C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O
Compound: 2-hydroxypalmitoleate
SMILES: C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]
Compound: cyclolaudenol
SMILES: C1[C@]23[C@@]4(CC[C@]5([C@]([C@@]4(CC[C@]2(C([C@H](C1)O)(C)C)[H])[H])(CC[C@@]5([C@@H](CC[C@@H](C(=C)C)C)C)[H])C)C)C3
Compound: (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid
SMILES: C(/C(=C/C=C(/C(O)=O)\O)/C)=O
Compound: (3-aminopropyl)phosphonic acid
SMILES: C(N)CCP(=O)(O)O
Compound: (3-aminopropyl)phosphonic acid zwitterion
SMILES: C([NH3+])CCP(=O)([O-])O
Compound: L-homoarginine(1+)
SMILES: [O-]C([C@H](CCCCNC(N)=[NH2+])[NH3+])=O
Compound: (R)-3-(4-hydroxyphenyl)lactoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC=4C=CC(=CC4)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (R)-3-(indol-3-yl)lactoyl-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@@H](CC=4C5=CC=CC=C5NC4)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (E)-3-(indol-3-yl)acryloyl-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=4C5=CC=CC=C5NC4)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]
SMILES: C([C@H](CO)NC(=O)C1=C2C(=CC=C1)O[Fe+]O2)([O-])=O
Compound: Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3
SMILES: C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(O3)OC7=C(C=CC=C7O4)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C8=C(C(=CC=C8)O5)O6)=O)CO1)=O
Compound: Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2
SMILES: C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-]4(O3)OC5=C(C=CC=C5O4)C(=O)N[C@H](C([O-])=O)CO1)=O
Compound: 1'-hydroxy-demethylspheroidene
SMILES: C(\C=C\C=C(\C=C\CC(C)(C)O)/C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C
Compound: ML240
SMILES: N1=C(N2C(N)=NC=3C=CC=CC32)N=C(C=4C1=C(C=CC4)OC)NCC=5C=CC=CC5
Compound: isooctyl laurate
SMILES: O(CCCCCC(C)C)C(=O)CCCCCCCCCCC
Compound: N-(2,3-dihydroxybenzoyl)-L-serine trimer
SMILES: C([C@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC=C2)O)O)=O)NC(=O)C3=C(C(=CC=C3)O)O)=O
Compound: [N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]3
SMILES: C([C@H](CO)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C3=C(C(=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)=O)NC(=O)C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O
Compound: N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2
SMILES: C([C@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)=O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O
Compound: [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine
SMILES: C([C@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)=O)NC(=O)C4=C(C(=CC=C4)O)O)=O
Compound: 1-carboxybiuret
SMILES: NC(NC(NC(O)=O)=O)=O
Compound: firefly D-sulfoluciferin(2-)
SMILES: C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-]
Compound: 2-hydroxypalmitoleic acid
SMILES: C(C(CCCCCC/C=C\CCCCCC)O)(=O)O
Compound: 2-hydroxyerucic acid
SMILES: C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O
Compound: firefly L-sulfoluciferin(2-)
SMILES: C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]
Compound: D-maltobiono-1,5-lactone
SMILES: O=C1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO
Compound: 3-(phenethylamino)-butan-2-one
SMILES: C=1(C=CC=CC1)CCNC(C(C)=O)C
Compound: (E)-3-(phenetylimino)-butan-2-one
SMILES: C=1(C=CC=CC1)CC/N=C(/C)\C(=O)C
Compound: Dihydro-7-hydroxymyoporone
SMILES: OC(CC(CCC(=O)C=1C=COC1)C)C(O)C(C)C
Compound: Ethyl 3-acetoxy-2-methylbutyrate
SMILES: O(C(C(C)C(OCC)=O)C)C(=O)C
Compound: methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
SMILES: OC1C(C(CCCCCCCC(OC)=O)C(=O)C1)/C=C/C=O
Compound: 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium
SMILES: OCC=1C2=C(C(CC2)C)C=[N+](C1)CCC3=CC=C(O)C=C3
Compound: Isochlorogenic acid
SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Quercetin 3-neohesperidoside
SMILES: O([C@@]1([C@@](O)([C@](O)([C@](O[C@]1(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[H])(CO)[H])[H])[H])[H])[C@@]5(O[C@]([C@@]([C@]([C@]5(O)[H])(O)[H])(O)[H])(C)[H])[H]
Compound: Glucocaffeic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C/C(O)=O)CO
Compound: [(12-Phenoxydodecyl)oxy]benzene
SMILES: O(CCCCCCCCCCCCOC1=CC=CC=C1)C2=CC=CC=C2
Compound: Apigenin 7-[rhamnosyl-(1->2)-galacturonide]
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O)C5OC(C(O)C(O)C5O)C
Compound: 3-Ketoapotrichothecene
SMILES: O1C2(C(C3(C1C=C(CC3)C)C)(CC(=O)C2)C)CO
Compound: 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
SMILES: S(O)(=O)(=O)CC1OC(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
Compound: Peonidin 3-(4-sinapoylgentiobioside)
SMILES: O1C(C(OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC6OC(C(O)C(O)C6O)CO
Compound: 3-O-alpha-L-Arabinopyranosylproanthocyanidin A5'
SMILES: O1C2(OC=3C(C(C2OC4OCC(O)C(O)C4O)C5=C1C=C(O)C6=C5OC(C(O)C6)C7=CC(O)=C(O)C=C7)=C(O)C=C(O)C3)C8=CC(O)=C(O)C=C8
Compound: Acoric acid
SMILES: O=C(C1(CCC(C(=O)C1)C)C(CC(O)=O)C)C(C)C
Compound: 2,2,3-Trimethyltridecanoic acid
SMILES: OC(=O)C(C(CCCCCCCCCC)C)(C)C
Compound: Catechin 7,4'-dimethyl ether
SMILES: O1[C@@]([C@@](O)(CC=2C1=CC(OC)=CC2O)[H])(C3=CC(O)=C(OC)C=C3)[H]
Compound: I(3)-Tocotrienol
SMILES: O1C(CCC=2C1=C(C(=C(O)C2)C)C)(CCC=C(CCC=C(CCC=C(C)C)C)C)C
Compound: (2S,4S)-Pinnatanine
SMILES: OC(CC(N)C(O)=O)C(=O)N/C=C(/CO)\C=C
Compound: 2,3-dihydroxypropylicos-11-enoate
SMILES: O(C(=O)CCCCCCCCCC=CCCCCCCCC)CC(O)CO
Compound: 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
SMILES: OC1=C(CC=C(CCC=C(CCC=2C(CCCC2C)(C)C)C)C)C=C(O)C=C1
Compound: 17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1C(C2C(C=3C(C4(C(C(CC4)C(CCC=C(CO)C)C)(CC3)C)C)=CC2)(CC1)C)(C)C
Compound: Cyclopassifloside III
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CCC(O)(C(C)C)COC6OC(C(O)C(O)C6O)CO)C)C)C)CCC3C(C(O)C1)(C)C(OC7OC(C(O)C(O)C7O)CO)=O
Compound: 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
SMILES: O(C1C2(C(CC3(OC(=O)C(=C13)C)OC)CCC(O)C2C)C)C
Compound: Notoginsenoside N
SMILES: O(C1C2C(C3C(C4(C(C(CC4)C(OC5OC(C(O)C(O)C5O)CO)(CCC=C(C)C)C)C(O)C3)C)(C1)C)(CCC(O)C2(C)C)C)C6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)CO
Compound: 8-Acetoxy-4-acoren-3-one
SMILES: O(C1C(C2(C(C1)C)CC(=O)C(=CC2)C)C(C)C)C(=O)C
Compound: (S,E)-Lyratol propanoate
SMILES: O(C\C(=C\C(C(C)=C)C=C)\C)C(=O)CC
Compound: Sapimukoside J
SMILES: O1[C@@]([C@]([C@]2([C@]3([C@@](C=4[C@@]([C@@]5([C@](C([C@@](O[C@@]6(O[C@@]([C@]([C@@]([C@]6(O)[H])(O)[H])(O)[H])(CO[C@@]7(O[C@]([C@@]([C@]([C@]7(O)[H])(O)[H])(O)[H])(C)[H])[H])[H])[H])(CC5)[H])(C)C)(CC4)[H])C)(CC3)[H])(CC2)C)C)[H])(C[C@@]1(C=C(C)C)[H])[H])(OCC)[H]
Compound: Annuionone B
SMILES: O1C2(C(C(C1)(CC(=O)C2)C)/C=C/C(=O)C)C
Compound: (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
SMILES: O[C@]1(CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=O)(C)C)[H]
Compound: Lycoposerramine F
SMILES: O[C@@]12C34N(=O)(CCC1)CCC[C@]3(O)C(=O)C[C@@]2(C[C@](C4)(C)[H])[H]
Compound: Helinorbisabone
SMILES: OC(C(C1=C(O)C=C(C(O)=C1)C)C)/C=C\C(=O)C
Compound: Dehydrotomatine
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)C2)C)C(C1%10NCC(CC%10)C)C
Compound: 12'-Apo-b-carotene-3,12'-diol
SMILES: OC1CC(C(=C(C1)C)/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/CO)\C)(C)C
Compound: Heliantriol A1
SMILES: OC1C(C2C(C3C(C4(C(CC3)=C5C(C(O)C4)(CCC(C5)(C)C)CO)C)(CC2)C)(CC1)C)(C)C
Compound: Tuberoside J
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C)CO)C(O)C5)C)CC3)C2)C)C(C18OCC(CC8)CO)C
Compound: D-maltobionate
SMILES: O[C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO
Compound: lactobiono-1,5-lactone
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)=O
Compound: lactobionate
SMILES: O[C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO
Compound: 4-amino-4-deoxyprephenate
SMILES: C1=C[C@H](C=C[C@]1(C([O-])=O)CC(C(=O)[O-])=O)[NH3+]
Compound: 3-(4-aminophenyl)pyruvate
SMILES: C1=CC(=CC=C1CC(C([O-])=O)=O)N
Compound: 4-amino-L-phenylalanine zwitterion
SMILES: C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N
Compound: (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol(1+)
SMILES: C1=CC(=CC=C1[C@H]([C@@H](CO)[NH3+])O)N
Compound: L-homocarnosine zwitterion
SMILES: C([C@@H](NC(CCC[NH3+])=O)CC1=CNC=N1)([O-])=O
Compound: N(pros)-methyl-L-histidine zwitterion
SMILES: C([C@@H](C([O-])=O)[NH3+])C=1N(C=NC1)C
Compound: 3-(4-aminophenyl)pyruvic acid
SMILES: C1=CC(=CC=C1CC(C(O)=O)=O)N
Compound: 4-aminophenylalanine
SMILES: C1=CC(=CC=C1CC(C(O)=O)N)N
Compound: D-leucine zwitterion
SMILES: [O-]C([C@@H](CC(C)C)[NH3+])=O
Compound: D-norleucine zwitterion
SMILES: C([C@H](C([O-])=O)[NH3+])CCC
Compound: D-homoserine zwitterion
SMILES: C([C@H](C([O-])=O)[NH3+])CO
Compound: 4-amino-D-phenylalanine
SMILES: C1=CC(=CC=C1C[C@H](C(O)=O)N)N
Compound: (2E)-4-hydroxynon-2-enoic acid
SMILES: C(/C=C/C(CCCCC)O)(O)=O
Compound: 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-)
SMILES: C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC
Compound: 1-stearoyl,2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-)
SMILES: C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC
Compound: 10-hydroxyoctadecanoate
SMILES: [O-]C(=O)CCCCCCCCC(CCCCCCCC)O
Compound: 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-)
SMILES: C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC
Compound: 2'-3'-cGAMP(2-)
SMILES: P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-]
Compound: 1-palmitoyl-2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-)
SMILES: C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC
Compound: 10-hydroxyoctadecanoic acid
SMILES: OC(=O)CCCCCCCCC(CCCCCCCC)O
Compound: 2-hydroxyoleic acid
SMILES: C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC
Compound: Gp[2'-5']Ap[3']
SMILES: P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O
Compound: Gp[2'-5']Ap[3'](3-)
SMILES: P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-]
Compound: 2-hydroxygondoic acid
SMILES: C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O
Compound: N-(2,3-dihydroxybenzoyl)serine
SMILES: OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O
Compound: GI254023X
SMILES: [C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C
Compound: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILES: O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3
Compound: N-(2-methoxyphenyl)acetamide
SMILES: C1=CC=CC(=C1NC(=O)C)OC
Compound: 2-acetamidophenol
SMILES: C1(=C(C=CC=C1)NC(=O)C)O
Compound: 4-acetamidotoluene
SMILES: C=1C(=CC=C(C1)C)NC(=O)C
Compound: 3-(phenethylamino)-butan-2-one(1+)
SMILES: C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C
Compound: ({6-[4-(methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid
SMILES: OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O
Compound: N-[5-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-indazol-3-yl]-N(2),N(2)-dimethylglycinamide
SMILES: O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21
Compound: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-carboxamide
SMILES: O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2
Compound: CCT251545
SMILES: O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl
Compound: N-(2-[(2-aminoethyl)(methyl)amino]-5-{[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino}phenyl)acetamide
SMILES: CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN
Compound: BI00036838
SMILES: O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O
Compound: lorlatinib
SMILES: C=1C=C(C=C2C1C(=O)N(C)CC3=NN(C(=C3C=4C=NC(=C(O[C@@H]2C)C4)N)C#N)C)F
Compound: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILES: CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1
Compound: N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
SMILES: O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC
Compound: 2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
SMILES: CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1
Compound: GW296115X
SMILES: COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1
Compound: THZ531
SMILES: ClC1=CN=C(N[C@]2(CN(C(C3=CC=C(NC(/C=C/CN(C)C)=O)C=C3)=O)CCC2)[H])N=C1C4=CNC5=C4C=CC=C5
Compound: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide
SMILES: O=C(NC1=NC=C(S1)SCC2=NC=C(O2)C(C)(C)C)C3CCN(CC3)C(CN(C)C)=O
Compound: 4-(2,6-difluorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
SMILES: C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O
Compound: monosodium urate
SMILES: C=12C(=NC(=NC1O[Na])O)NC(=N2)O
Compound: (2E)-2-benzylidene-3-(cyclohexylamino)indan-1-one
SMILES: O=C1\C(\C(NC2CCCCC2)C=3C1=CC=CC3)=C\C4=CC=CC=C4
Compound: PDGF receptor tyrosine kinase inhibitor III
SMILES: O=C(N1CCN(CC1)C2=NC=NC=3C2=CC(OC)=C(OC)C3)NC4=CC=C(OC5=CC=CC=C5)C=C4
Compound: BCI-215
SMILES: O=C1\C(\C(NC2CCCCC2)C=3C1=CC=C(C3)Br)=C\C=4C=CC=CC4
Compound: ferric yersiniabactin
SMILES: C=1C2=C(C=CC1)O[Fe]3456N7=C(SC[C@@]7(C(=O)O3)C)C([C@@]([C@@]8(CSC([C@]9(CSC2=N94)[H])N85)[H])(O6)[H])(C)C
Compound: undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-O-phosphoglutamyl-L-lysyl-D-alanyl-D-alanine(4-)
SMILES: CC(=CCC/C(=C/CC/C(=C/CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/CC/C(=C\CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/COP(=O)([O-])OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O)CO)O[C@@H](C(=O)N[C@H](C(N[C@@H](C(=O)OP(=O)([O-])[O-])CCC(N[C@H](C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)CCCC[NH3+])=O)=O)C)C)NC(C)=O)(=O)[O-])/C)/C)/C)C
Compound: S-succinyl-L-cysteine(2-)
SMILES: C([O-])([C@@H]([NH3+])CSC(C([O-])=O)CC([O-])=O)=O
Compound: succinamate
SMILES: C(CCC(N)=O)([O-])=O
Compound: alpha-D-Galp-(1->4)-D-Galp group
SMILES: C1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
Compound: (9S),10-epoxy-(10,12Z)-octadecadienoate
SMILES: C([O-])(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1
Compound: N,N',N''-triacetylchitotriose
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)NC(=O)C)CO
Compound: N,N',N'',N'''-tetraacetylchitotetraose
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: N,N',N'',N'''-tetraacetylchitotetraono-1,5-lactone
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(=O)C)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)NC(=O)C)CO
Compound: N,N',N''-triacetylchitotriono-1,5-lactone
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)NC(=O)C)CO
Compound: N,N'-diacetylchitobiono-1,5-lactone
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](NC(C)=O)C(=O)O[C@@H]1CO
Compound: cloquintocet
SMILES: C12=C(C=CC(=C1N=CC=C2)OCC(=O)O)Cl
Compound: (S)-codamine(1+)
SMILES: [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C
Compound: N,N'-diacetylchitobionate
SMILES: O[C@@H]1[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]1O)NC(=O)C)CO
Compound: N,N',N''-triacetylchitotrionate
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(=O)C)[C@@H]2[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]2O)NC(=O)C)CO
Compound: N,N',N'',N'''-tetraacetylchitotetraonate
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]3O)NC(=O)C)CO
Compound: (R)-cloquintocet-mexyl
SMILES: C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@H](C)CCCCC)Cl
Compound: (S)-cloquintocet-mexyl
SMILES: C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@@H](C)CCCCC)Cl
Compound: heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate
SMILES: C12=C(C=CC(=C1N=CC=C2)OCC(=O)OC(C)CCCCC)Cl
Compound: D-xylobiono-1,5-lactone
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O
Compound: beta-alanyl-L-argininium
SMILES: C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+]
Compound: N(2)-(4-aminobutanoyl)-L-argininium
SMILES: O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N
Compound: N(2)-(4-aminobutanoyl)-L-lysinium
SMILES: O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+]
Compound: N(2)-(4-aminobutanoyl)-L-ornithine(1+)
SMILES: O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCC[NH3+]
Compound: beta-alanyl-L-lysinium
SMILES: C(=O)(CC[NH3+])N[C@@H](CCCC[NH3+])C(=O)[O-]
Compound: beta-alanyl-L-ornithine(1+)
SMILES: O=C([O-])[C@@H](NC(CC[NH3+])=O)CCC[NH3+]
Compound: glycyl-L-leucine zwitterion
SMILES: C(=O)(C[NH3+])N[C@H](C(=O)[O-])CC(C)C
Compound: D-xylotriono-1,5-lactone
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H]([C@@H](OC2)O[C@H]3[C@@H]([C@H](C(OC3)=O)O)O)O)O)O)O
Compound: D-xylotetraono-1,5-lactone
SMILES: [C@@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](OC2)O[C@H]3[C@@H]([C@H]([C@@H](OC3)O[C@H]4[C@@H]([C@H](C(OC4)=O)O)O)O)O)O)O
Compound: D-xylobionate
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@@H]([C@H](O)[C@H](C([O-])=O)O)CO)O)O
Compound: D-xylotrionate
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H]([C@@H](OC2)O[C@@H]([C@H](O)[C@H](C([O-])=O)O)CO)O)O)O)O
Compound: D-xylotetraonate
SMILES: [C@@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](OC2)O[C@H]3[C@@H]([C@H]([C@@H](OC3)O[C@@H]([C@H](O)[C@H](C([O-])=O)O)CO)O)O)O)O
Compound: azumolene sodium
SMILES: C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O.[Na+]
Compound: aldrithiol
SMILES: S(SC=1N=CC=CC1)C=2N=CC=CC2
Compound: D-cellotriono-1,5-lactone
SMILES: [C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO
Compound: D-cellotetraono-1,5-lactone
SMILES: [C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO
Compound: D-cellopentaono-1,5-lactone
SMILES: [C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO
Compound: D-cellohexaono-1,5-lactone
SMILES: [C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO
Compound: D-cellotrionate
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@@H]2[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]2O)O)CO
Compound: D-cellotetraonate
SMILES: O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]3O)O)CO
Compound: D-cellopentaonate
SMILES: O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]4O)O)CO
Compound: D-cellohexaonate
SMILES: O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]5O)O)CO
Compound: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-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](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](OC(O)[C@@H]([C@H]5O)O)CO
Compound: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-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](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-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](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: D-maltotriono-1,5-lactone
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)O)CO
Compound: D-maltotetraono-1,5-lactone
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)O)CO
Compound: D-maltopentaono-1,5-lactone
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](OC(=O)[C@@H]([C@H]5O)O)CO
Compound: D-maltohexaono-1,5-lactone
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]6[C@H](OC(=O)[C@@H]([C@H]6O)O)CO
Compound: D-maltoheptaono-1,5-lactone
SMILES: O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]7[C@H](OC(=O)[C@@H]([C@H]7O)O)CO
Compound: D-maltotrionate
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@@H]2[C@H](O[C@H](O[C@H]([C@@H](CO)O)[C@@H]([C@H](C([O-])=O)O)O)[C@@H]([C@H]2O)O)CO