MonarchInit/C3PO huggingface dataset:
Compound: isoursodeoxycholic acid
SMILES: [H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O
Compound: Deazaflavin
SMILES: O=c1nc2[nH]c3ccccc3cc2c(=O)[nH]1
Compound: 4-iodo-D-phenylalanine
SMILES: IC=1C=CC(C[C@H](C(O)=O)N)=CC1
Compound: 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile
SMILES: CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1
Compound: Debneyol
SMILES: C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@](C)(O)CO
Compound: L-alloisoleucine
SMILES: CC[C@@H](C)[C@H](N)C(O)=O
Compound: debromoaplysiatoxin
SMILES: [C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C=CC=C(C4)O)OC)C)[H])=O)[H])=O)O
Compound: (+)-aristolochene
SMILES: C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C
Compound: Decaline
SMILES: COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCCN5[C@@H](C4)c2cc1OC)cc3
Compound: 2-O-sulfo-alpha-L-idopyranuronic acid
SMILES: S(O[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O
Compound: N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide
SMILES: COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1
Compound: immucillin G
SMILES: Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
Compound: (2R,3S)-3-isopropylmalic acid
SMILES: CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
Compound: hydrogenphosphate
SMILES: OP([O-])([O-])=O
Compound: Decoside
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4C3=C(O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O
Compound: 2-(beta-D-glucosyl)benzimidazole
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1
Compound: dioxouranium(2+)
SMILES: O=[U++]=O
Compound: Decuroside III
SMILES: CC(C)(O[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]1Cc2cc3ccc(=O)oc3cc2O1
Compound: 4-iodophenol
SMILES: Oc1ccc(I)cc1
Compound: Decursin
SMILES: CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
Compound: 1,5,5-trimethylpyrrolidin-2-one
SMILES: CN1C(=O)CCC1(C)C
Compound: decursinol
SMILES: CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O
Compound: 3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILES: CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1
Compound: O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol)
SMILES: COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N
Compound: desferrioxamine B
SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
Compound: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
SMILES: CNCCNS(=O)(=O)c1cccc2cnccc12
Compound: dihydrokainic acid
SMILES: [H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O
Compound: deguelin
SMILES: [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1
Compound: kojic acid
SMILES: OCc1cc(=O)c(O)co1
Compound: N(6)-carboxy-L-lysine
SMILES: N[C@@H](CCCCNC(O)=O)C(O)=O
Compound: (-)-hinokiresinol
SMILES: C=1C(=CC=C(C1)O)[C@@H](C=C)/C=C/C2=CC=C(C=C2)O
Compound: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: 3-(1H-indol-3-yl)propanoic acid
SMILES: OC(=O)CCc1c[nH]c2ccccc12
Compound: Dehydrocycloguanandin
SMILES: CC1(C)Oc2c(C=C1)ccc1c2oc2cccc(O)c2c1=O
Compound: obeticholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: Dehydrodieugenol
SMILES: COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(OC)c1O
Compound: 2H-imidazol-4-ylacetic acid
SMILES: OC(=O)CC1=NCN=C1
Compound: K-252a
SMILES: COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Compound: icosane
SMILES: CCCCCCCCCCCCCCCCCCCC
Compound: beta-D-Galp-(1->6)-beta-D-Manp
SMILES: O1[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: 5-iodouracil
SMILES: Ic1c[nH]c(=O)[nH]c1=O
Compound: Dehydrofalcarinone
SMILES: C=CCCCCC\C=C/CC#CC#CC(=O)C=C
Compound: (3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one
SMILES: CC(=O)[C@@H](N)C[C@@H]1CCNC1=O
Compound: indirubin-3'-monoxime
SMILES: N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\C(NC4=C3C=CC=C4)=O
Compound: Dehydrojuvabione
SMILES: COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C
Compound: dehydromatricaria ester
SMILES: COC(=O)\C=C\C#CC#CC#CC
Compound: lumiflavin
SMILES: Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C
Compound: (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine
SMILES: N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N
Compound: Dehydromyodesmone
SMILES: C[C@H]1CCC(c2ccoc2)=C1C(=O)C=C(C)C
Compound: Dehydrongaione
SMILES: CC(C)=CC(=O)C[C@@]1(C)CC[C@H](O1)c1ccoc1
Compound: 4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine
SMILES: [H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O
Compound: Dehydrosafynol
SMILES: C\C=C\C#CC#CC#CC#C[C@@H](O)CO
Compound: beta-L-fructofuranose
SMILES: OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O
Compound: Dehydrotremetone
SMILES: CC(=C)c1cc2cc(ccc2o1)C(C)=O
Compound: (R)-dihydrolipoamide
SMILES: NC(=O)CCCC[C@@H](S)CCS
Compound: (6S)-dehydrovomifoliol
SMILES: CC(=O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
Compound: isomyristic acid
SMILES: CC(C)CCCCCCCCCCC(O)=O
Compound: Deidaclin
SMILES: OC[C@H]1O[C@@H](O[C@@]2(CCC=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (4R)-5-oxo-L-leucine
SMILES: C([C@H](C=O)C)[C@@H](C(=O)O)N
Compound: {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid
SMILES: OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O
Compound: pyrimidine-2,4-diamine
SMILES: C=1(N=CC=C(N1)N)N
Compound: lisinopril
SMILES: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: (S)-columbianetin
SMILES: [H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O
Compound: dodecyl beta-D-maltoside
SMILES: CCCCCCCCCCCCO[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
Compound: Delavaine A
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: D-glycero-alpha-D-manno-heptose 7-phosphate
SMILES: [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O
Compound: delavirdine mesylate
SMILES: CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Compound: 9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
SMILES: [H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O
Compound: (S)-lipoic acid
SMILES: OC(=O)CCCC[C@H]1CCSS1
Compound: L-propargylglycine
SMILES: C(=O)([C@@H](N)CC#C)O
Compound: Delcorine
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@H]23)C14
Compound: Delcosine
SMILES: CCN1C[C@]2(COC)CC[C@H](O)[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: (4R)-limonene 1alpha,2alpha-epoxide
SMILES: [H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C
Compound: L-gulonic acid 6-phosphate
SMILES: O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: Delphinidin 3,3',5'-tri-O-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3,7-bis(dimethylamino)phenothiazin-5-ium
SMILES: CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
Compound: alpha-L-glucopyranuronic acid
SMILES: O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Compound: Delphinine
SMILES: COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]13)C4N(C)C2
Compound: Delsoline
SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: L-vinylglycine
SMILES: [C@@H](C(=O)O)(C=C)N
Compound: deltaline
SMILES: [H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4
Compound: fasudil
SMILES: O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2
Compound: (S)-alpha-methyl-4-carboxyphenylglycine
SMILES: C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O
Compound: deltamethrin
SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
Compound: Deltonin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Compound: methyl 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)OC)O)NC([C@H](CCO)O)=O)C
Compound: alpha-D-mannose 6-phosphate
SMILES: O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Deltoside
SMILES: C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-methylprop-1-ene
SMILES: CC(C)=C
Compound: demecarium bromide
SMILES: [Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Compound: demeclocycline
SMILES: [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O
Compound: 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline
SMILES: [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C
Compound: (-)-demecolcine
SMILES: CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12
Compound: (S)-fenfluramine
SMILES: CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F
Compound: beta-L-xylopyranose
SMILES: O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O
Compound: Demethylalangiside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: methyl alpha-D-mannoside
SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: medronic acid
SMILES: OP(O)(=O)CP(O)(O)=O
Compound: 2-methyl-L-glutamine
SMILES: C[C@](N)(CCC(N)=O)C(O)=O
Compound: Demethylbatatasin IV
SMILES: Oc1cc(O)cc(CCc2ccccc2O)c1
Compound: molybdopterin cytosine dinucleotide
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2
Compound: 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid
SMILES: NC(=O)CN(CC(O)=O)CC(O)=O
Compound: melagatran
SMILES: [H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N
Compound: N(2),N(2)-dimethylguanosine 5'-monophosphate
SMILES: CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: meropenem
SMILES: [H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
Compound: Demethylisoalangiside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-methyl-7,8-dihydroguanosine-5'-diphosphate
SMILES: CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: trifluoro-L-methionine
SMILES: N[C@@H](CCSC(F)(F)F)C(O)=O
Compound: N-methyl-L-phenylalanine
SMILES: CN[C@@H](Cc1ccccc1)C(O)=O
Compound: L-alpha-phenylglycine
SMILES: C(=O)([C@@H](N)C=1C=CC=CC1)O
Compound: N-methylleucine
SMILES: OC(=O)C(NC)CC(C)C
Compound: N(6),N(6)-dimethyl-AMP
SMILES: CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Demissine
SMILES: C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[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]2O)[C@H](O)[C@H]1O
Compound: malonamic acid
SMILES: NC(=O)CC(O)=O
Compound: mitoguazone
SMILES: C\C(\C=N\NC(N)=N)=N/NC(N)=N
Compound: N(6),N(6)-dimethyl-L-lysine
SMILES: CN(C)CCCC[C@H](N)C(O)=O
Compound: Dendrobine
SMILES: CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@]13C
Compound: N-methyl-L-methionine
SMILES: C(=O)([C@@H](NC)CCSC)O
Compound: 6-methylheptan-1-ol
SMILES: OCCCCCC(C)C
Compound: Denudatin B
SMILES: COc1ccc(cc1OC)[C@H]1OC2=CC(=O)C(CC=C)=C[C@@]2(OC)[C@@H]1C
Compound: Denudatine
SMILES: CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O
Compound: menaquinone-8
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\CC1=C(C)C(=O)c2ccccc2C1=O
Compound: indinavir
SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1
Compound: 3-O-methyl-alpha-L-rhamnose
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O
Compound: isopropyl dihydrogen phosphate
SMILES: CC(C)OP(O)(O)=O
Compound: 2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole
SMILES: C[C@H](N)c1nc(C)c(O)n1CC(O)=O
Compound: molybdopterin
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2
Compound: methyl L-leucinate
SMILES: COC(=O)[C@@H](N)CC(C)C
Compound: N(4)-methyl-L-asparagine
SMILES: CNC(=O)C[C@H](N)C(O)=O
Compound: 6-methylthioinosine
SMILES: CSc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: N-methylmesoporphyrin
SMILES: CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C
Compound: (2S)-2-methyltetradecanoyl-CoA
SMILES: CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Deoxyelephantopin
SMILES: CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C\C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
Compound: methyl N-acetyl-alpha-D-galactosaminide
SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: Deoxygomisin A
SMILES: COc1cc2C[C@@H](C)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: malachite green cation
SMILES: CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C
Compound: 3-mercaptopropanoic acid
SMILES: OC(=O)CCS
Compound: 3-(N-morpholino)propanesulfonic acid
SMILES: OS(=O)(=O)CCCN1CCOCC1
Compound: tiamulin
SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3
Compound: deoxylapachol
SMILES: CC(C)=CCC1=CC(=O)C2=C(C=CC=C2)C1=O
Compound: emivirine
SMILES: CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Compound: menaquinone-9
SMILES: C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/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(/CC/C=C(/CCC=C(C)C)\C)\C
Compound: terbutryn
SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1
Compound: 1-aminocyclopropylphosphonate(1-)
SMILES: NC1(CC1)P(O)([O-])=O
Compound: Deoxyloganic acid tetraacetate
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(O)=O
Compound: 3-naphthalen-2-yl-L-alanine
SMILES: N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O
Compound: isocyanomethane
SMILES: C[N+]#[C-]
Compound: methotrexate
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 5-aminonaphthalene-2-sulfonic acid
SMILES: Nc1cccc2cc(ccc12)S(O)(=O)=O
Compound: Deoxyloganin tetraacetate
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)CC[C@H]12
Compound: butylbenzene
SMILES: CCCCc1ccccc1
Compound: (1R,4S)-norcamphor
SMILES: [H][C@]12CC[C@]([H])(C1)C(=O)C2
Compound: N-methyl-L-valine
SMILES: CN[C@@H](C(C)C)C(O)=O
Compound: NAD zwitterion
SMILES: NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (4S)-2-methylpentane-2,4-diol
SMILES: C[C@H](O)CC(C)(C)O
Compound: naphthalene-2-sulfonic acid
SMILES: OS(=O)(=O)c1ccc2ccccc2c1
Compound: 6-(alpha-D-glucosaminyl)-1D-myo-inositol
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: 4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide
SMILES: NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 3-(3,4-dimethoxyphenyl)propanoic acid
SMILES: COc1ccc(CCC(O)=O)cc1OC
Compound: (S)-NADHX
SMILES: NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: N-butylbenzenesulfonamide
SMILES: CCCCNS(=O)(=O)c1ccccc1
Compound: metyrapone
SMILES: CC(C)(C(=O)c1cccnc1)c1cccnc1
Compound: menaquinone-7
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\CC1=C(C)C(=O)c2ccccc2C1=O
Compound: (15Z)-tetracosenoic acid
SMILES: OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O
Compound: Deoxynupharidine
SMILES: C[C@H]1CC[C@H]2[C@H](C)CC[C@H](N2C1)c1ccoc1
Compound: N-acetyl-D-proline
SMILES: CC(=O)N1CCC[C@@H]1C(O)=O
Compound: N-acetyl-alpha-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: Deoxypeganine
SMILES: C1CN2Cc3ccccc3N=C2C1
Compound: deoxypodophyllotoxin
SMILES: [C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(OC)C(=C5)OC)OC
Compound: tetraethylammonium
SMILES: CC[N+](CC)(CC)CC
Compound: N-cyclohexyl-2-aminoethanesulfonic acid
SMILES: S(CCNC1CCCCC1)(O)(=O)=O
Compound: L-m-tyrosine
SMILES: N[C@@H](Cc1cccc(O)c1)C(O)=O
Compound: 3-amino-5-phenylpentane
SMILES: CCC(N)CCC=1C=CC=CC1
Compound: beta-muramic acid
SMILES: C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O
Compound: N-acetyl-alpha-D-galactosamine 1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O
Compound: Deoxytubulosine
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
Compound: beta-D-Galp-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: N-acetyl-L-glutamate(2-)
SMILES: C(C([O-])=O)C[C@@H](C([O-])=O)NC(=O)C
Compound: (1R,2S)-1,2-dihydronaphthalene-1,2-diol
SMILES: O[C@H]1C=Cc2ccccc2[C@H]1O
Compound: N-ethylsuccinimide
SMILES: CCN1C(=O)CCC1=O
Compound: Deoxyvasicinone
SMILES: O=c1n2CCCc2nc2ccccc12
Compound: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
SMILES: OCC(CO)(CO)NCCS(O)(=O)=O
Compound: nitrofurazone
SMILES: NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O
Compound: duvoglustat
SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Compound: fosmidomycin
SMILES: ON(CCCP(O)(O)=O)C=O
Compound: N-methyl urea
SMILES: CNC(N)=O
Compound: L-2-aminopimelic acid
SMILES: N[C@@H](CCCCC(O)=O)C(O)=O
Compound: N-acetyl-beta-D-galactosamine 4-sulfate
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)NC(C)=O)O)OS(O)(=O)=O)CO
Compound: m-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene
SMILES: C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F
Compound: N-acetyl-beta-D-galactosamine 6-sulfate
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O
Compound: (S)-cis-N-methylstylopine
SMILES: [H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21
Compound: 2-iminiopropionate
SMILES: CC(=[NH2+])C([O-])=O
Compound: lawsone
SMILES: OC1=CC(=O)c2ccccc2C1=O
Compound: NADP zwitterion
SMILES: NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: Desacetoxymatricarin
SMILES: C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O
Compound: 2-nitrophenyl beta-D-fucoside
SMILES: C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Desacetyleupaserrin
SMILES: C\C=C(\CO)C(=O)O[C@@H]1C\C(C)=C\C[C@@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12
Compound: naphthalene-1,3,6-trisulfonate(3-)
SMILES: [O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: nimesulide
SMILES: CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Compound: desflurane
SMILES: FC(F)OC(F)C(F)(F)F
Compound: 3-nitro-L-tyrosine
SMILES: N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
Compound: Desglucomusennin
SMILES: CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: naphthalene-2,6-dicarboxylic acid
SMILES: OC(=O)c1ccc2cc(ccc2c1)C(O)=O
Compound: Deshydroxy-C-1027 chromophore
SMILES: COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2ccc(O[C@@H]3C#C\C=C1/C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2
Compound: N,N,N-trimethyl-N-(4-oxopentyl)ammonium
SMILES: CC(=O)CCC[N+](C)(C)C
Compound: 4-nitrophenyl (4-carboxybutyl)phosphonate
SMILES: OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: N-oxalylglycine
SMILES: OC(=O)CNC(=O)C(O)=O
Compound: N-ethylmaleimide
SMILES: CCN1C(=O)C=CC1=O
Compound: desipramine hydrochloride
SMILES: [H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12
Compound: 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO
SMILES: CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
SMILES: OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O
Compound: 2-(oxaloamino)benzoic acid
SMILES: OC(=O)C(=O)Nc1ccccc1C(O)=O
Compound: methyl nonanoate
SMILES: CCCCCCCCC(=O)OC
Compound: desmopressin
SMILES: NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Compound: nogalamycin
SMILES: [H][C@@]12OC3=C(C=C(O)C4=C3C(=O)C3=C(C(O)=C5[C@H](C[C@](C)(O)[C@H](C(=O)OC)C5=C3)O[C@@H]3O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]3OC)C4=O)[C@@](C)(O1)[C@H](O)[C@H]([C@@H]2O)N(C)C
Compound: (S)-2-hydroxy-4-methylpentanoic acid
SMILES: CC(C)C[C@H](O)C(O)=O
Compound: O-methyl-L-threonine
SMILES: CO[C@H](C)[C@H](N)C(O)=O
Compound: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate
SMILES: Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
Compound: (10E,12Z)-octadecadienoic acid
SMILES: CCCCC\C=C/C=C/CCCCCCCCC(O)=O
Compound: desogestrel
SMILES: [H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]
Compound: N-(3-oxododecanoyl)-L-homoserine lactone
SMILES: CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Compound: Destomysin
SMILES: CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC23)OC(C(N)CO)C(O)C(O)C4O)C1O
Compound: 4-amino-5-aminomethyl-2-methylpyrimidine
SMILES: Cc1ncc(CN)c(N)n1
Compound: nitrilotriacetic acid
SMILES: OC(=O)CN(CC(O)=O)CC(O)=O
Compound: 2'-hydroxybiphenyl-2-sulfinic acid
SMILES: C1(=CC=CC=C1O)C2=CC=CC=C2S(O)=O
Compound: Deutzioside
SMILES: CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@H]12
Compound: 1-naphthyloxyacetic acid
SMILES: OC(=O)COc1cccc2ccccc12
Compound: Deutzioside pentaacetate
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: 9-(2-carboxyethyl)-10-methylanthracene endoperoxide
SMILES: C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21
Compound: all-trans-4-oxoretinol
SMILES: C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
Compound: 5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid
SMILES: OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1
Compound: devazepide
SMILES: CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12
Compound: (E,E,Z)-octadeca-11,13,15-trienoic acid
SMILES: CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O
Compound: 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid
SMILES: OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Compound: 8-oxoguanine
SMILES: Nc1nc2=NC(=O)N=c2c(=O)[nH]1
Compound: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide
SMILES: CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
SMILES: [H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC
Compound: afimoxifene
SMILES: CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1
Compound: (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one
SMILES: N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Compound: dexamethasone sodium phosphate
SMILES: [Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: Dexamethasone acetate
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
Compound: octane-1,8-diol
SMILES: OCCCCCCCCO
Compound: (S)-pyrrolidin-2-ylmethylamine
SMILES: NC[C@@H]1CCCN1
Compound: 2'-O-methylguanosine 5'-monophosphate
SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O
Compound: tert-butylamine
SMILES: CC(C)(C)N
Compound: dexchlorpheniramine
SMILES: CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: 2'-O-methyluridine 5'-monophosphate
SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
Compound: Dexchlorpheniramine maleate
SMILES: OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: okadaic acid
SMILES: [H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\C=C\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O
Compound: dexmedetomidine
SMILES: C[C@H](c1c[nH]cn1)c1cccc(C)c1C
Compound: olomoucine
SMILES: CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO
Compound: 1-ethoxy-2-(2-ethoxyethoxy)ethane
SMILES: CCOCCOCCOCC
Compound: 2'-O-methylcytidine 5'-monophosphate
SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O
Compound: L-ornithinium(2+)
SMILES: [NH3+]CCC[C@H]([NH3+])C(O)=O
Compound: 3'-phosphate-adenosine-5'-diphosphate
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: N(5)-acetyl-L-ornithine
SMILES: CC(=O)NCCC[C@H](N)C(O)=O
Compound: alpha-D-glucosamine
SMILES: N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 3-oxooctanoic acid
SMILES: CCCCCC(=O)CC(O)=O
Compound: (S)-amphetamine
SMILES: C[C@H](N)Cc1ccccc1
Compound: phosphonoacetohydroxamic acid
SMILES: ONC(=O)CP(O)(O)=O
Compound: 1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C
Compound: dextromethorphan
SMILES: C=1C=2C[C@H]3[C@@]4([C@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]
Compound: dextromethorphan hydrobromide
SMILES: C1CCC[C@]2([C@]13C4=C(C[C@@H]2N(CC3)C)C=CC(=C4)OC)[H].Br.O
Compound: (S)-oxalosuccinic acid
SMILES: OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O
Compound: (R)-octopamine
SMILES: NC[C@H](O)c1ccc(O)cc1
Compound: 4-benzoyl-L-phenylalanine
SMILES: N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O
Compound: Dexylosylbenanomicin A
SMILES: COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1
Compound: 2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole
SMILES: Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: dihydro-5-azaorotic acid
SMILES: OC(=O)C1NC(=O)NC(=O)N1
Compound: Dexylosylpradimicin C
SMILES: COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O)[C@H]5O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1
Compound: N-(2-aminoethyl)butane-1,4-diamine
SMILES: NCCCCNCCN
Compound: lutidinic acid
SMILES: OC(=O)C1=CC(=NC=C1)C(O)=O
Compound: dezocine
SMILES: [H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2
Compound: N-(5'-phosphopyridoxyl)-D-alanine
SMILES: C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O
Compound: homogentisic acid
SMILES: OC(=O)Cc1cc(O)ccc1O
Compound: heptaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCO
Compound: 3,6,9,12,15-pentaoxaheptadecane
SMILES: CCOCCOCCOCCOCCOCC
Compound: hexaethylene glycol monomethyl ether
SMILES: COCCOCCOCCOCCOCCOCCO
Compound: formylmethyl hexaethylene glycol
SMILES: [H]C(=O)COCCOCCOCCOCCOCCOCCO
Compound: N(2)-(5'-phosphopyridoxyl)-L-lysine
SMILES: Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O
Compound: hexaethylene glycol monophosphate
SMILES: OCCOCCOCCOCCOCCOCCOP(O)(O)=O
Compound: N-(5'-phosphopyridoxyl)-L-alanine
SMILES: C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O
Compound: oregon green 488
SMILES: OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: Diacetoxyscirpenol
SMILES: CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]11CO1
Compound: 2-succinylbenzoic acid
SMILES: OC(=O)CCC(=O)c1ccccc1C(O)=O
Compound: tetradecaethylene glycol
SMILES: O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: octaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCOCCO
Compound: (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate
SMILES: CCCCCCCC\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O
Compound: diacetylmonoxime
SMILES: CC(=O)C(C)=NO
Compound: (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol
SMILES: C[C@@]1(O)OC[C@H](O)C1(O)O
Compound: (S)-octopamine
SMILES: NC[C@@H](O)c1ccc(O)cc1
Compound: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: N,N-dimethyl-L-prolinium
SMILES: C[N+]1(C)CCC[C@H]1C(O)=O
Compound: 4-phenylbutylamine
SMILES: C=1(C=CC=CC1)CCCCN
Compound: heptacosaethylene glycol monomethyl ether
SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: 2-(2-methoxyethoxy)ethanol
SMILES: COCCOCCO
Compound: Dialdehyde 11678
SMILES: COC(=O)C(=C/O)\[C@@H](C[C@@H]1NCCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O
Compound: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one
SMILES: Nc1nc2NCC(CO)=Nc2c(=O)[nH]1
Compound: 3-palmitoyl-sn-glycero-1-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO
Compound: propane-1,3-dithiol
SMILES: SCCCS
Compound: diallyl disulfide
SMILES: C=CCSSCC=C
Compound: tetraphenylphosphonium
SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: (S)-1,2-distearoylphosphatidylethanolaminium
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Compound: Diallyl sulfide
SMILES: C=CCSCC=C
Compound: phosphoenolpyruvic acid
SMILES: OC(=O)C(=C)OP(O)(O)=O
Compound: pheophytin a
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: Dianoside A
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2,3,4,5,6-pentafluorobenzyl alcohol
SMILES: OCc1c(F)c(F)c(F)c(F)c1F
Compound: 4-fluorophenyl-L-alanine
SMILES: N[C@@H](CC1=CC=C(F)C=C1)C(O)=O
Compound: Dianthalexin
SMILES: Oc1ccc2c(c1)nc(oc2=O)-c1ccccc1
Compound: propofol
SMILES: CC(C)c1cccc(C(C)C)c1O
Compound: 4-(phosphonomethyl)-L-phenylalanine
SMILES: N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O
Compound: Dianthramine
SMILES: OC(=O)c1ccc(O)cc1Nc1cc(O)ccc1C(O)=O
Compound: phenylboronic acid
SMILES: OB(O)c1ccccc1
Compound: N-(p-nitrophenylphosphobutanoyl)glycine
SMILES: OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: acepromazine
SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O
Compound: 2,2'-piperazine-1,4-diylbisethanesulfonic acid
SMILES: OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O
Compound: p-nitrobenzyl glutaryl glycinic acid
SMILES: OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
Compound: 4-nitrophenyl methylphosphonate
SMILES: CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: 1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: diazoxide
SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
Compound: dioxidophosphate(1-)
SMILES: [O-]P=O
Compound: calcium hydrogenphosphate dihydrate
SMILES: [Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O
Compound: D-alpha-phenylglycine
SMILES: C(=O)([C@H](N)C=1C=CC=CC1)O
Compound: 4-iodo-L-phenylalanine
SMILES: IC=1C=CC(C[C@@H](C(O)=O)N)=CC1
Compound: 1,10-phenanthroline
SMILES: c1cnc2c(c1)ccc1cccnc21
Compound: 3-hydroxypropyl dihydrogen phosphate
SMILES: OCCCOP(O)(O)=O
Compound: 2-aminopteridin-4(3H)-one
SMILES: Nc1nc2nccnc2c(=O)[nH]1
Compound: 3H-pyrazolo[4,3-d]pyrimidin-7-ol
SMILES: Oc1ncnc2CN=Nc12
Compound: N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine
SMILES: [C@@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C
Compound: 1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate)
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O
Compound: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol
SMILES: Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
Compound: 2-phospho-L-lactic acid
SMILES: C[C@H](OP(O)(O)=O)C(O)=O
Compound: 3-phenylpropylamine
SMILES: C=1(C=CC=CC1)CCCN
Compound: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid
SMILES: CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
Compound: Diclobutrazol
SMILES: CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1
Compound: phosphite(3-)
SMILES: [O-]P([O-])[O-]
Compound: 6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid
SMILES: OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: 7-cyano-7-deazaguanine
SMILES: Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1
Compound: diclofenac potassium
SMILES: [K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: pentamidine
SMILES: C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N
Compound: L-phenylalaninol
SMILES: C([C@H](CC1=CC=CC=C1)N)O
Compound: diclofenac sodium
SMILES: [Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: (4S,10Z,16R)-phycourobilin
SMILES: CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
Compound: dicloxacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O
Compound: Ro 320-1195
SMILES: Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1
Compound: Dictamnine
SMILES: COc1c2ccoc2nc2ccccc12
Compound: 1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 7-aminomethyl-7-deazaguanine
SMILES: NCc1c[nH]c2nc(N)[nH]c(=O)c12
Compound: phorbol 13-acetate
SMILES: [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C
Compound: methylphosphonic acid
SMILES: CP(O)(O)=O
Compound: dicoumarol
SMILES: Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12
Compound: pivalic acid
SMILES: CC(C)(C)C(O)=O
Compound: dicyclomine
SMILES: CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
Compound: pyroquilon
SMILES: O=C1CCc2cccc3CCN1c23
Compound: pentasulfide(2-)
SMILES: [S-]SSS[S-]
Compound: dicyclomine hydrochloride
SMILES: [Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
Compound: disulfate(2-)
SMILES: [O-]S(=O)(=O)OS([O-])(=O)=O
Compound: pyromellitic acid
SMILES: OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O
Compound: Didrovaltratum
SMILES: CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@]21CO1
Compound: L-thioproline
SMILES: OC(=O)[C@@H]1CSCN1
Compound: dienestrol
SMILES: CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1
Compound: 1,2-dilauroyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
Compound: diethofencarb
SMILES: CCOc1ccc(NC(=O)OC(C)C)cc1OCC
Compound: diphosphate(2-)
SMILES: OP([O-])(=O)OP(O)([O-])=O
Compound: 3-pyridinemethanol
SMILES: C1=CC(=CN=C1)CO
Compound: pyridine-2-thiol
SMILES: Sc1ccccn1
Compound: (R)-dihydrolipoic acid
SMILES: OC(=O)CCCC[C@@H](S)CCS
Compound: diethyl phenyl phosphate
SMILES: CCOP(=O)(OCC)Oc1ccccc1
Compound: 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: ribostamycin
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
Compound: 4-iodopyrazole
SMILES: Ic1cn[nH]c1
Compound: 6-deoxyinosine 5'-phosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12
Compound: 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one
SMILES: CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O
Compound: diethylcarbamazine
SMILES: CCN(CC)C(=O)N1CCN(C)CC1
Compound: Diethylcarbamazine citrate
SMILES: N1(C(N(CC)CC)=O)CCN(C)CC1.C(CC(O)=O)(CC(O)=O)(C(O)=O)O
Compound: pyrazinecarboxamide
SMILES: NC(=O)c1cnccn1
Compound: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
SMILES: [H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1
Compound: hexadecane
SMILES: C(CCCCCCCCCC)CCCCC
Compound: (Z)-3,5-Hexadienyl butyrate
SMILES: CCCC(=O)OCC\C=C/C=C
Compound: diethylpropion
SMILES: CCN(CC)C(C)C(=O)c1ccccc1
Compound: ciclopirox
SMILES: Cc1cc(C2CCCCC2)n(O)c(=O)c1
Compound: (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILES: O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2
Compound: rifapentine
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)c(\C=N\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O
Compound: seliciclib
SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Compound: beta-L-lyxofuranosylamine
SMILES: N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
Compound: diethylstilbestrol diphosphate
SMILES: CC\C(c1ccc(OP(O)(O)=O)cc1)=C(\CC)c1ccc(OP(O)(O)=O)cc1
Compound: adenine arabinoside
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: difenoxin
SMILES: OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1
Compound: 3beta-hydroxy-5beta-pregnan-20-one hemisuccinate
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O
Compound: phosphoramidon
SMILES: CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: tetramethylrosamine
SMILES: CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: diffutin
SMILES: COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1
Compound: 6-{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl}thymine
SMILES: Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O
Compound: rifabutin
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)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O
Compound: difloxacin
SMILES: C12=C(C(C(C(O)=O)=CN1C3=CC=C(C=C3)F)=O)C=C(F)C(=C2)N4CCN(CC4)C
Compound: sulfanilamide
SMILES: Nc1ccc(cc1)S(N)(=O)=O
Compound: (R)-styrene oxide
SMILES: C1O[C@@H]1c1ccccc1
Compound: TMP
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: pyrithiamine pyrophosphate
SMILES: Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1
Compound: ritonavir
SMILES: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Compound: (S)-2-hydroxypropylphosphonic acid
SMILES: C[C@H](O)CP(O)(O)=O
Compound: 2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol
SMILES: C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1
Compound: 5-O-phosphono-beta-D-ribofuranose
SMILES: O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Digiferrugineol
SMILES: OCc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Compound: N-acetyl-L-serine
SMILES: C([C@H](CO)NC(C)=O)(=O)O
Compound: 5-iodo-5,6-dihydro-6-azatubercidin
SMILES: Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: sinefungin
SMILES: N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILES: Nc1nc(N)nc(Nc2cc(cc3cc(c(\N=N\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1
Compound: (2S)-butan-2-ol
SMILES: CC[C@H](C)O
Compound: ricinelaidic acid
SMILES: CCCCCC[C@@H](O)C\C=C\CCCCCCCC(O)=O
Compound: 13-cis-retinol
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO
Compound: 13-cis-retinal
SMILES: [H]C(=O)\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: ribavirin 5'-monophosphate
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 11alpha-hydroxyprogesterone hemisuccinate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O
Compound: 3,4,5-trimethoxybenzoic acid
SMILES: COC1=CC(=CC(OC)=C1OC)C(O)=O
Compound: alpha-D-ribose
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
Compound: digoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide
SMILES: CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F
Compound: (R)-2-methylbutyric acid
SMILES: CC[C@@H](C)C(O)=O
Compound: dihydroanhydropodorhizol
SMILES: [C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC
Compound: L-rhamnitol
SMILES: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
Compound: Reactive Red 6 hapten
SMILES: Oc1ccc(cc1\N=N\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\N=N\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Compound: 5-hydroxypentanoic acid
SMILES: OCCCCC(O)=O
Compound: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
SMILES: Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O
Compound: heptanoic acid
SMILES: CCCCCCC(O)=O
Compound: 4-(4-styrylphenylcarbamoyl)butyric acid
SMILES: OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C\c1ccccc1
Compound: ribavirin 5'-triphosphate
SMILES: NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine
SMILES: [H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O
Compound: dihydroconiferyl alcohol
SMILES: COc1cc(CCCO)ccc1O
Compound: dodecyl hydrogen sulfate
SMILES: CCCCCCCCCCCCOS(O)(=O)=O
Compound: salicylhydroxamic acid
SMILES: ONC(=O)c1ccccc1O
Compound: (R)-1-phenylethanol
SMILES: C[C@@H](O)c1ccccc1
Compound: (R)-monothioglycerol
SMILES: OC[C@@H](O)CS
Compound: dihydroergotamine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O
Compound: adenosine 5'-monophosphate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: ADP(3-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 3-deoxy-D-arabino-hexonic acid
SMILES: O[C@@H](C[C@H](O)C(O)=O)[C@H](O)CO
Compound: 4-oxopentanoic acid
SMILES: CC(=O)CCC(O)=O
Compound: {3-[(1,3,2-dioxaborolan-2-yl)oxy]propyl}guanidine
SMILES: O(CCCNC(N)=N)B1OCCO1
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O
Compound: succinylcholine
SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Compound: 13-cis-spheroidene
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Compound: S-methylcysteine
SMILES: [C@H](CSC)(C(O)=O)N
Compound: Dihydrogriesenin
SMILES: C[C@]12CCC3=CC[C@H]4[C@@H](C[C@@]3(CO1)O2)OC(=O)C4=C
Compound: N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-alpha-D-glucose
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[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]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: (2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O
Compound: SDZ 35-682
SMILES: C1CCCCC1C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O
Compound: N(5)-sulfo-FADH2
SMILES: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O
Compound: hydrogensulfate
SMILES: [H]OS([O-])(=O)=O
Compound: 3,3'-diiodo-L-thyronine
SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Compound: 3,4-dihydrospheroidene
SMILES: COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: trans-resveratrol
SMILES: Oc1ccc(cc1)\C=C\c1cc(O)cc(O)c1
Compound: vorinostat
SMILES: ONC(=O)CCCCCCC(=O)Nc1ccccc1
Compound: 3,3,3-tetramine
SMILES: NCCCNCCCNCCCN
Compound: (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol
SMILES: CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO
Compound: Dihydromethylsterigmatocystin
SMILES: COc1c(O)c2O[C@H]3OCC[C@H]3c2c2oc3cccc(O)c3c(=O)c12
Compound: spermine(4+)
SMILES: [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
Compound: Dihydromethysticin
SMILES: COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1
Compound: troleandomycin
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Compound: 5-S-methyl-5-thio-alpha-D-ribofuranose
SMILES: CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
Compound: Dihydromikanolide
SMILES: C[C@@H]1[C@@H]2[C@H](C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@H]2OC3=O)OC1=O
Compound: N-acetyl-beta-neuraminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Dihydromorphine
SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O
Compound: (4R)-4-methyl-L-glutamate(1-)
SMILES: C[C@H](C[C@H](N)C([O-])=O)C(O)=O
Compound: (5S)-5-(carboxymethyl)-L-proline
SMILES: OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O
Compound: streptolydigin
SMILES: CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O
Compound: imatinib
SMILES: CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Compound: dihydropinosylvin
SMILES: Oc1cc(O)cc(CCc2ccccc2)c1
Compound: triethylammonium ion
SMILES: CC[NH+](CC)CC
Compound: beta-D-tagatofuranose 6-phosphate
SMILES: OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: 2-thienylacetic acid
SMILES: OC(=O)Cc1cccs1
Compound: 7,8-dihydropteroic acid
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1
Compound: N-octanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
Compound: dihydroresveratrol
SMILES: Oc1ccc(CCc2cc(O)cc(O)c2)cc1
Compound: methyl syringate
SMILES: COC(=O)c1cc(OC)c(O)c(OC)c1
Compound: 2-(beta-D-glucosyl)benzothiazole
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1
Compound: tetrabutylammonium
SMILES: CCCC[N+](CCCC)(CCCC)CCCC
Compound: N-acetyl-L-threonine
SMILES: C[C@@H](O)[C@H](NC(C)=O)C(O)=O
Compound: Dihydrosamidin
SMILES: CC(C)CC(=O)O[C@@H]1[C@H](OC(C)=O)c2c(OC1(C)C)ccc1ccc(=O)oc21
Compound: p-Ts-L-Lys-Me
SMILES: CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
Compound: paclitaxel
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: dTDP-4-dehydro-beta-L-rhamnose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: estriol 3-O-(beta-D-glucuronide)
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21
Compound: (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid
SMILES: NC1CC(=O)N(CC(O)=O)C1=O
Compound: trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F
Compound: 5,6,7,8-tetrahydro-1-naphthol
SMILES: Oc1cccc2CCCCc12
Compound: suramin
SMILES: C12=C(C=C(C=C1C(=CC=C2NC(C3=CC=C(C(NC(C=4C=CC=C(NC(NC5=CC=CC(C(NC=6C(=CC=C(C(NC=7C8=C(C=C(C=C8C(=CC7)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=O)C6)C)=O)=C5)=O)C4)=O)=C3)C)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Compound: dihydrotachysterol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil
SMILES: CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Compound: D-threonate
SMILES: OC[C@@H](O)[C@H](O)C([O-])=O
Compound: tridecanoic acid
SMILES: CCCCCCCCCCCCC(O)=O
Compound: Dihydroxycarbazepine
SMILES: NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12
Compound: trimethoprim
SMILES: C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC
Compound: triethyl phosphate
SMILES: CCOP(=O)(OCC)OCC
Compound: dihydroxyfumaric acid
SMILES: OC(=O)C(\O)=C(/O)C(O)=O
Compound: thiamine(1+) diphosphate(1-)
SMILES: CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Compound: trifluoperazine
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Compound: tristearoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 2-(acetylamino)naphthalene-1,5-disulfonic acid
SMILES: CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O
Compound: tricarballylic acid
SMILES: OC(=O)CC(CC(O)=O)C(O)=O
Compound: thiabendazole
SMILES: c1nc(cs1)-c1nc2ccccc2[nH]1
Compound: tacrine
SMILES: Nc1c2CCCCc2nc2ccccc12
Compound: 5-hydroxymethyl-5,6-dihydrofolic acid
SMILES: Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1
Compound: benzothiazole
SMILES: c1ccc2scnc2c1
Compound: ribothymidine
SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: diloxanide furoate
SMILES: CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1
Compound: tetramethylammonium
SMILES: C[N+](C)(C)C
Compound: trichostatin A
SMILES: C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO
Compound: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine
SMILES: [H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O
Compound: benzene-1,3,5-tricarboxylic acid
SMILES: OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O