MonarchInit/C3PO huggingface dataset:
Compound: tetrakis(thiocyanato)ferrate(2-)
SMILES: N#CS[Fe--](SC#N)(SC#N)SC#N
Compound: tetrakis(thiocyanato)ferrate(1-)
SMILES: N#CS[Fe-](SC#N)(SC#N)SC#N
Compound: nicotine N(1')-oxide
SMILES: C=1(C=NC=CC1)C2[N+](CCC2)([O-])C
Compound: N-(2-ferrocenylethyl)maleimide
SMILES: O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45
Compound: trichloromethyl(.)
SMILES: Cl[C](Cl)Cl
Compound: ethylferrocene
SMILES: CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45
Compound: 1,1'-dimethylferrocene
SMILES: CC12C3C4C5C1[Fe]23451234C5C1C2C3(C)C45
Compound: ethylene glycol bis(2-aminoethyl)tetraacetic acid
SMILES: OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O
Compound: ethylene glycol bis(2-aminoethyl)tetraacetate
SMILES: [O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: 1,1'-bis(diphenylphosphanyl)ferrocene
SMILES: c1ccc(cc1)P(c1ccccc1)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)P(c1ccccc1)c1ccccc1
Compound: oxaloacetic acid
SMILES: OC(=O)CC(=O)C(O)=O
Compound: phenylacetic acid
SMILES: OC(=O)Cc1ccccc1
Compound: benzoic acid
SMILES: OC(=O)c1ccccc1
Compound: 4-chlorobenzoic acid
SMILES: OC(=O)c1ccc(Cl)cc1
Compound: 2,4-dichlorobenzoic acid
SMILES: OC(=O)c1ccc(Cl)cc1Cl
Compound: 4-chlorophenylacetic acid
SMILES: OC(=O)Cc1ccc(Cl)cc1
Compound: 4-aminobenzoic acid
SMILES: C1(C(O)=O)=CC=C(N)C=C1
Compound: anthranilic acid
SMILES: Nc1ccccc1C(O)=O
Compound: 3-aminobenzoate
SMILES: Nc1cccc(c1)C([O-])=O
Compound: salicylate
SMILES: Oc1ccccc1C([O-])=O
Compound: 4-hydroxybenzoic acid
SMILES: OC(=O)c1ccc(O)cc1
Compound: 3-hydroxybenzoic acid
SMILES: OC(=O)c1cccc(O)c1
Compound: tropic acid
SMILES: OCC(C(O)=O)c1ccccc1
Compound: (S)-tropic acid
SMILES: OC[C@@H](C(O)=O)c1ccccc1
Compound: (R)-tropic acid
SMILES: OC[C@H](C(O)=O)c1ccccc1
Compound: citric acid
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
Compound: betamethasone
SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: hexanoic acid
SMILES: CCCCCC(O)=O
Compound: gallic acid
SMILES: OC(=O)c1cc(O)c(O)c(O)c1
Compound: succinate(1-)
SMILES: OC(=O)CCC([O-])=O
Compound: betamethasone 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: maleate(2-)
SMILES: [O-]C(=O)\C=C/C([O-])=O
Compound: butynedioic acid
SMILES: OC(=O)C#CC(O)=O
Compound: acetylenedicarboxylate(1-)
SMILES: OC(=O)C#CC([O-])=O
Compound: dimethylmercury
SMILES: C[Hg]C
Compound: phenylmercury(1+)
SMILES: [Hg+]c1ccccc1
Compound: FADH(.)
SMILES: Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(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)c2cc1C
Compound: 4-sulfobenzoic acid
SMILES: OC(=O)c1ccc(cc1)S(O)(=O)=O
Compound: betanidin
SMILES: [H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O
Compound: tetrachloridobis(pyridine)molybdenum
SMILES: Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]1=CC=CC=C1
Compound: cis-bis(2,2'-bipyridine)dichloridoosmium(1+)
SMILES: Cl[Os+]123(Cl)[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31
Compound: 2-chlorobenzoic acid
SMILES: OC(=O)c1ccccc1Cl
Compound: malonic acid
SMILES: OC(=O)CC(O)=O
Compound: malonate(1-)
SMILES: OC(=O)CC([O-])=O
Compound: (R)-malic acid
SMILES: O[C@H](CC(O)=O)C(O)=O
Compound: (S)-malic acid
SMILES: O[C@@H](CC(O)=O)C(O)=O
Compound: dioxosuccinic acid
SMILES: OC(=O)C(=O)C(=O)C(O)=O
Compound: Betanin
SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: phthalate(1-)
SMILES: OC(=O)c1ccccc1C([O-])=O
Compound: terephthalate(1-)
SMILES: OC(=O)c1ccc(cc1)C([O-])=O
Compound: isophthalic acid
SMILES: OC(=O)c1cccc(c1)C(O)=O
Compound: isophthalate(2-)
SMILES: [O-]C(=O)c1cccc(c1)C([O-])=O
Compound: isophthalate(1-)
SMILES: OC(=O)c1cccc(c1)C([O-])=O
Compound: dodecanoic acid
SMILES: CCCCCCCCCCCC(O)=O
Compound: tetradecanoate
SMILES: C(CCCCCCCC)CCCCC([O-])=O
Compound: iron trichloride
SMILES: Cl[Fe](Cl)Cl
Compound: tetraaquadicyanoiron
SMILES: [H][O]([H])[Fe](C#N)(C#N)([O]([H])[H])([O]([H])[H])[O]([H])[H]
Compound: betavulgarin
SMILES: COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12
Compound: trichloroferrate(1-)
SMILES: Cl[Fe-](Cl)Cl
Compound: tetrachloroferrate(1-)
SMILES: Cl[Fe-](Cl)(Cl)Cl
Compound: decanoic acid
SMILES: C(CCCCCC)CCC(=O)O
Compound: digallic acid
SMILES: OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Compound: moronic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O
Compound: vanillic acid
SMILES: COc1cc(ccc1O)C(O)=O
Compound: trans-urocanic acid
SMILES: C(\C=1N=CNC1)=C/C(=O)O
Compound: cis-urocanic acid
SMILES: C(=O)(O)/C=C\C=1N=CNC1
Compound: cis-urocanate
SMILES: [O-]C(=O)\C=C/c1c[nH]cn1
Compound: betaxolol
SMILES: CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
Compound: 2-oxooctadecanoic acid
SMILES: C(CCCCCCCC)CCCCCCCC(C(O)=O)=O
Compound: oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC([O-])=O
Compound: octadec-1-ene
SMILES: CCCCCCCCCCCCCCCCC=C
Compound: elaidate
SMILES: CCCCCCCC\C=C\CCCCCCCC([O-])=O
Compound: cis-vaccenate(1-)
SMILES: CCCCCC\C=C/CCCCCCCCCC([O-])=O
Compound: trans-vaccenate(1-)
SMILES: CCCCCC\C=C\CCCCCCCCCC([O-])=O
Compound: petroselaidic acid
SMILES: C(=O)(CCCC/C=C/CCCCCCCCCCC)O
Compound: 4-hydroxybutyric acid
SMILES: OCCCC(O)=O
Compound: 2-oxobutanoic acid
SMILES: CCC(=O)C(O)=O
Compound: adipic acid
SMILES: OC(=O)CCCCC(O)=O
Compound: adipate(1-)
SMILES: OC(=O)CCCCC([O-])=O
Compound: aldosterone hemiacetal
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO
Compound: 2-methylcitric acid
SMILES: CC(C(O)=O)C(O)(CC(O)=O)C(O)=O
Compound: (2R,3S)-2-methylcitric acid
SMILES: C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O
Compound: allantoic acid
SMILES: NC(=O)NC(NC(N)=O)C(O)=O
Compound: itaconic acid
SMILES: C(C(CC(O)=O)=C)(O)=O
Compound: orotate
SMILES: [O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1
Compound: bethanechol
SMILES: CC(C[N+](C)(C)C)OC(N)=O
Compound: dicarbonyldinitrosyliron
SMILES: O=N[Fe](N=O)(C#[O])C#[O]
Compound: 3-hydroxypyruvic acid
SMILES: OCC(=O)C(O)=O
Compound: oxomalonic acid
SMILES: OC(=O)C(=O)C(O)=O
Compound: oxomalonate(1-)
SMILES: OC(=O)C(=O)C([O-])=O
Compound: hydroxymalonate(1-)
SMILES: OC(C(O)=O)C([O-])=O
Compound: 2-furoic acid
SMILES: OC(=O)C1=CC=CO1
Compound: 3-furoic acid
SMILES: OC(=O)c1ccoc1
Compound: 3-furoate
SMILES: [O-]C(=O)c1ccoc1
Compound: bethanechol chloride
SMILES: [Cl-].CC(C[N+](C)(C)C)OC(N)=O
Compound: 3-propylmalic acid
SMILES: CCCC(C(O)C(O)=O)C(O)=O
Compound: keto-phenylpyruvic acid
SMILES: OC(=O)C(=O)Cc1ccccc1
Compound: galactaric acid
SMILES: O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
Compound: glycyrrhetinic acid
SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: indole-3-acetate
SMILES: [O-]C(=O)Cc1c[nH]c2ccccc12
Compound: 3-maleylpyruvic acid
SMILES: OC(=O)\C=C/C(=O)CC(=O)C(O)=O
Compound: betulin
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]
Compound: methylmalonic acid
SMILES: CC(C(O)=O)C(O)=O
Compound: methylmalonate(1-)
SMILES: CC(C(O)=O)C([O-])=O
Compound: 5-azaorotic acid
SMILES: OC(=O)c1nc(=O)[nH]c(=O)[nH]1
Compound: (S)-dihydroorotate
SMILES: [O-]C(=O)[C@@H]1CC(=O)NC(=O)N1
Compound: dihydroorotic acid
SMILES: OC(=O)C1CC(=O)NC(=O)N1
Compound: (R)-dihydroorotic acid
SMILES: OC(=O)[C@H]1CC(=O)NC(=O)N1
Compound: dihydroorotate
SMILES: [O-]C(=O)C1CC(=O)NC(=O)N1
Compound: 3-(oxaloamino)benzoic acid
SMILES: OC(=O)C(=O)Nc1cccc(c1)C(O)=O
Compound: betulinic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
Compound: 4-(oxaloamino)benzoic acid
SMILES: OC(=O)C(=O)Nc1ccc(cc1)C(O)=O
Compound: 3-oxalobenzoic acid
SMILES: OC(=O)C(=O)c1cccc(c1)C(O)=O
Compound: bilanafos
SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(O)=O)C(O)=O
Compound: xanthine-8-carboxylic acid
SMILES: OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
Compound: 2-oxoglutaramic acid
SMILES: NC(=O)CCC(=O)C(O)=O
Compound: 4-oxoglutaramic acid
SMILES: NC(=O)C(=O)CCC(O)=O
Compound: lupinic acid
SMILES: C\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12
Compound: D-lupinic acid
SMILES: C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12
Compound: isocitric acid
SMILES: OC(C(CC(O)=O)C(O)=O)C(O)=O
Compound: L-threo-isocitric acid
SMILES: O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O
Compound: biapenem
SMILES: [H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O
Compound: naphthalene-1,5-disulfonic acid
SMILES: OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O
Compound: naphthalene-1,6-disulfonic acid
SMILES: OS(=O)(=O)c1ccc2c(cccc2c1)S(O)(=O)=O
Compound: naphthalene-1,5-disulfonate(2-)
SMILES: [O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O
Compound: naphthalene-1-sulfonic acid
SMILES: OS(=O)(=O)c1cccc2ccccc12
Compound: L-threo-isocitrate(3-)
SMILES: O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O
Compound: L-erythro-isocitrate(3-)
SMILES: O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O
Compound: naphthalene-2,7-disulfonic acid
SMILES: OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O
Compound: naphthalene-2,7-disulfonate(2-)
SMILES: [O-]S(=O)(=O)c1ccc2ccc(cc2c1)S([O-])(=O)=O
Compound: (-)-homoisocitric acid
SMILES: O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: homoisocitrate(3-)
SMILES: OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: dTDP-3-dehydro-4,6-dideoxy-D-glucose
SMILES: C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 4-fumarylacetoacetic acid
SMILES: OC(=O)CC(=O)CC(=O)\C=C\C(O)=O
Compound: 1-piperideine-2-carboxylic acid
SMILES: OC(=O)C1=NCCCC1
Compound: L-pipecolic acid
SMILES: N1CCCC[C@H]1C(O)=O
Compound: 2-oxoglutaric acid
SMILES: OC(=O)CCC(=O)C(O)=O
Compound: 2-oxoglutarate(1-)
SMILES: OC(=O)CCC(=O)C([O-])=O
Compound: 3-dehydroshikimic acid
SMILES: O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
Compound: bicuculline
SMILES: [H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12
Compound: 3-hydroxy-3-methylglutarate(1-)
SMILES: CC(O)(CC(O)=O)CC([O-])=O
Compound: glutarate(2-)
SMILES: [O-]C(=O)CCCC([O-])=O
Compound: 4-hydroxy-2-oxoglutaric acid
SMILES: OC(CC(=O)C(O)=O)C(O)=O
Compound: L-tartrate(2-)
SMILES: O[C@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: 3-oxalomalic acid
SMILES: OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O
Compound: D-tartrate(2-)
SMILES: O[C@@H]([C@H](O)C([O-])=O)C([O-])=O
Compound: meso-tartrate(2-)
SMILES: O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: 2,3-dihydroxybutanedioate
SMILES: OC(C(O)C([O-])=O)C([O-])=O
Compound: kappa-bifenthrin
SMILES: Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
Compound: trioxidophosphate(1-)
SMILES: [O-]P(=O)=O
Compound: 3-phosphonooxypyruvic acid
SMILES: OC(=O)C(=O)COP(O)(O)=O
Compound: D-citramalate(2-)
SMILES: C[C@@](O)(CC([O-])=O)C([O-])=O
Compound: 3-phosphonopyruvic acid
SMILES: OC(=O)C(=O)CP(O)(O)=O
Compound: L-citramalate(2-)
SMILES: C[C@](O)(CC([O-])=O)C([O-])=O
Compound: 6-aminopenicillanate
SMILES: [H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O
Compound: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate
SMILES: [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C
Compound: Biflorin
SMILES: Cc1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Compound: dTDP-4-dehydro-2,6-dideoxy-D-glucose
SMILES: C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: amicetose
SMILES: C[C@@H](O)[C@@H](O)CCC=O
Compound: tyvelose
SMILES: [H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O
Compound: hexafluoroferrate(4-)
SMILES: F[Fe-4](F)(F)(F)(F)F
Compound: hexafluoroferrate(3-)
SMILES: F[Fe-3](F)(F)(F)(F)F
Compound: pentafluoroferrate(2-)
SMILES: F[Fe--](F)(F)(F)F
Compound: tetrafluoroferrate(1-)
SMILES: F[Fe-](F)(F)F
Compound: tetrafluoroferrate(2-)
SMILES: F[Fe--](F)(F)F
Compound: biguanide
SMILES: NC(=N)NC(N)=N
Compound: tricarbonylnitrosylferrate(1-)
SMILES: O=N[Fe-](C#[O])(C#[O])C#[O]
Compound: potassium thiocyanate
SMILES: [K+].[S-]C#N
Compound: sodium thiocyanate
SMILES: [Na+].[S-]C#N
Compound: trichloroacetic acid
SMILES: OC(=O)C(Cl)(Cl)Cl
Compound: chacotriose
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Sudan I
SMILES: Oc1ccc2ccccc2c1\N=N\c1ccccc1
Compound: 4-pyridoxate
SMILES: Cc1ncc(CO)c(C([O-])=O)c1O
Compound: oxybuprocaine
SMILES: CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
Compound: bikaverin
SMILES: COC1=CC(=O)c2c(O)c3c(oc4cc(OC)cc(C)c4c3=O)c(O)c2C1=O
Compound: 5-pyridoxate
SMILES: Cc1ncc(C([O-])=O)c(CO)c1O
Compound: pyridoxine hydrochloride
SMILES: Cl.CC1=C(O)C(CO)=C(CO)C=N1
Compound: hexahydridoferrate(4-)
SMILES: [H][Fe-4]([H])([H])([H])([H])[H]
Compound: glycidol
SMILES: [H]C1(CO)CO1
Compound: Bikhaconitine
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)C14
Compound: 1H-azirine
SMILES: N1C=C1
Compound: 2H-azirine
SMILES: C1C=N1
Compound: chalcose
SMILES: [H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O
Compound: tris(2,2'-bipyridine)iron(2+)
SMILES: C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1
Compound: D-diginose
SMILES: [H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O
Compound: digitoxose
SMILES: C[C@@H](O)[C@@H](O)[C@@H](O)CC=O
Compound: tris(2,2'-bipyridine)iron(3+)
SMILES: C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe+3]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1
Compound: evalose
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O
Compound: evernitrose
SMILES: [H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O
Compound: 4,4'-bipyridine
SMILES: c1cc(ccn1)-c1ccncc1
Compound: frequentin
SMILES: [H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\C=C\C=C\CCC
Compound: 1-aminocyclopropylphosphonic acid
SMILES: NC1(CC1)P(O)(O)=O
Compound: 1-aminocyclopropylphosphonate(2-)
SMILES: NC1(CC1)P([O-])([O-])=O
Compound: isopanose
SMILES: [H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O
Compound: tris(ethylenediamine)iron(3+)
SMILES: [H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]
Compound: ferrate(2-)
SMILES: [O-][Fe]([O-])(=O)=O
Compound: ferrate(3-)
SMILES: [O-][Fe]([O-])([O-])=O
Compound: pentaaquanitrosyliron(2+)
SMILES: [H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]
Compound: lactosediamine
SMILES: [H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)[C@@]([H])(N)C=O
Compound: levoglucosan
SMILES: O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O
Compound: amminepentacyanoferrate(3-)
SMILES: [H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N
Compound: levoglucosenone
SMILES: O=C1C=C[C@H]2CO[C@@H]1O2
Compound: (+)-menthone
SMILES: CC(C)[C@H]1CC[C@H](C)CC1=O
Compound: docosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCO
Compound: octacosanoic acid
SMILES: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O
Compound: octacosanoate
SMILES: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O
Compound: triacontanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: triacontanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: manninotriose
SMILES: [H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O
Compound: triacontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: octafluorocyclobutane
SMILES: FC1(F)C(F)(F)C(F)(F)C1(F)F
Compound: hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: mycarose
SMILES: [H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O
Compound: noviose
SMILES: OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C
Compound: cerotate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (+)-2,7-Dideoxypancratistatin
SMILES: O[C@@H]1C[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O
Compound: (+)-gallocatechin
SMILES: O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: (+)-Plicamine
SMILES: CO[C@@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)C(=O)c4cc5OCOc5cc4[C@@]23C=C1
Compound: (+)-Sceletium A4
SMILES: COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1c1cccnc1CC2
Compound: (+/-)-6-Acetonyldihydrochelerythrine
SMILES: C12=C(C3=C(C4=C(C=C5OCOC5=C4)C=C3)N(C1CC(C)=O)C)C=CC(=C2OC)OC
Compound: (+/-)-6-Acetonyldihydrosanguinarine
SMILES: C=12C3=C(C4=C(C=C3)OCO4)C(N(C)C1C5=C(C=C6OCOC6=C5)C=C2)CC(=O)C
Compound: (+/-)-Bocconarborine A
SMILES: COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC
Compound: (+/-)-Bocconarborine B
SMILES: COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC
Compound: (+/-)-Homochelidonine
SMILES: COc1ccc2[C@H]3[C@@H](O)Cc4cc5OCOc5cc4[C@H]3N(C)Cc2c1OC
Compound: (+/-)-gamma-Lycorane
SMILES: C1CN2Cc3cc4OCOc4cc3C3CCC[C@H]1[C@H]23
Compound: (-)-8-Demethylmaritidine
SMILES: COc1cc2c(CN3CC[C@@]22C=C[C@@H](O)C[C@H]32)cc1O
Compound: (-)-epiafzelechin
SMILES: O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
Compound: bilobalide
SMILES: CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123
Compound: (-)-tortuosamine
SMILES: CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1
Compound: (13S)-13-dihydrodaunorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O
Compound: isoliquiritigenin
SMILES: Oc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1O
Compound: (R,S)-Scoulerine
SMILES: COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4O
Compound: (S)-DNPA
SMILES: CC1=C2C(C[C@@H](CC(O)=O)O1)=Cc1cccc(O)c1C2=O
Compound: 1,2-bis(4-hydroxyphenyl)propan-2-ol
SMILES: CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1
Compound: 4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene
SMILES: COc1ccc(\C=C\OCC=C)cc1OC
Compound: 1,2-O-Diacetylzephyranthine
SMILES: CC(=O)O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C(C23)[C@@H]1OC(C)=O
Compound: 1,3,5-trimethoxybenzene
SMILES: COc1cc(OC)cc(OC)c1
Compound: ciprofloxacin hydrochloride (anhydrous)
SMILES: Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Compound: 1,3-dimethylisoquinoline-6,8-diol
SMILES: Cc1cc2cc(O)cc(O)c2c(C)n1
Compound: 5-[(8Z)-pentadec-8-enyl]resorcinol
SMILES: CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1
Compound: 1,3-Dimethyl-8-isoquinolinol
SMILES: Cc1cc2cccc(O)c2c(C)n1
Compound: 1,8-Dihydroxy-3-methylnaphthalene
SMILES: Cc1cc(O)c2c(O)cccc2c1
Compound: 4-(1-hydroxyethyl)phenol
SMILES: CC(O)c1ccc(O)cc1
Compound: 1-Epideacetylbowdensine
SMILES: COc1c2OCOc2cc2c1CN1CC[C@@]22[C@H]1CC[C@H](O)[C@@H]2O
Compound: 1-O-Acetyllycorine
SMILES: CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23
Compound: 2-hydroxyhexano-6-lactone
SMILES: OC1CCCCOC1=O
Compound: 10-carboxy-13-deoxycarminomycin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O
Compound: 100-1
SMILES: C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O
Compound: 100-2
SMILES: C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O
Compound: 104-1
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(C(=O)c2c1O)c(O)cc1C[C@@](C)(O)CC(=O)c31
Compound: 104-2
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(cc(O)c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O
Compound: 11-Hydroxyvittatine
SMILES: OC1CN2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21
Compound: 11alpha-Hydroxygalanthamine
SMILES: COc1ccc2CN(C)C[C@@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24
Compound: 12-Deoxyaklanonic acid
SMILES: CCC(=O)CC(=O)c1c(CC(O)=O)cc2Cc3cccc(O)c3C(=O)c2c1O
Compound: 124-1
SMILES: C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(cc(O)c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O
Compound: 13-deoxycarminomycin
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)(CC)O
Compound: 13-deoxydaunorubicin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1
Compound: (13R)-13-dihydrocarminomycin
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@@H](C)O)O
Compound: 13-dihydrodaunorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O
Compound: 19-hydroxy-8-O-methyltetrangulol
SMILES: COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12
Compound: 19-hydroxytetrangulol
SMILES: OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1
Compound: 2'-hydroxybiochanin A
SMILES: COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O
Compound: 2,3,4-Trioxycyclopentanone
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2OC(C)(C)O[C@@H]12
Compound: 2,3,5-trichloro-cis,cis-muconic acid
SMILES: OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C(O)=O
Compound: 2,3,9,10-Tetrahydroxyberberine
SMILES: Oc1cc2CC[n+]3cc4c(O)c(O)ccc4cc3-c2cc1O
Compound: 2,3,9,10-tetrahydroxyberbine
SMILES: Oc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4O
Compound: 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
SMILES: NS(=O)(=O)c1cccc2c1c(cc1[nH]c(=O)c(=O)[nH]c21)[N+]([O-])=O
Compound: 2,5-dichloro-4-oxohex-2-enedioic acid
SMILES: [H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O
Compound: 2,5-Dichloro-carboxymethylenebut-2-en-4-olide
SMILES: OC(=O)C(\Cl)=C1OC(=O)C(Cl)=C/1
Compound: 2-Aminoacridone
SMILES: Nc1ccc2[nH]c3ccccc3c(=O)c2c1
Compound: 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide
SMILES: COc1cc(Br)c(cc1O)C(=O)N(C)CCc1ccc(O)cc1
Compound: 2-hydroxy-2,3-dihydrogenistein
SMILES: OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1
Compound: 2-hydroxy-6-oxonona-2,4,7-trienedioic acid
SMILES: [H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O
Compound: 2-iodo-6-methoxyphenol
SMILES: COc1cccc(I)c1O
Compound: 2-methylserotonin
SMILES: Cc1[nH]c2ccc(O)cc2c1CCN
Compound: 2-O-Acetylpseudolycorine
SMILES: COc1cc2CN3CCC4=C[C@H](OC(C)=O)[C@@H](O)[C@H]([C@H]34)c2cc1O
Compound: 2-phytyl-1,4-naphthoquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O
Compound: biotinyl-5'-AMP
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2
Compound: 3,5-dihydroxyphenylacetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1
Compound: 3,5-dihydroxyphenylglyoxylic acid
SMILES: OC(=O)C(=O)c1cc(O)cc(O)c1
Compound: 3-Amino-4,7-dihydroxy-8-chlorocoumarin
SMILES: Nc1c(O)c2ccc(O)c(Cl)c2oc1=O
Compound: 3-amino-4,7-dihydroxycoumarin
SMILES: Nc1c(O)c2ccc(O)cc2oc1=O
Compound: 3-buten-1-amine
SMILES: NCCC=C
Compound: 3-Dimethylallyl-4-hydroxybenzaldehyde
SMILES: CC(C)=CCc1cc(C=O)ccc1O
Compound: 3-dimethylallyl-4-hydroxybenzoic acid
SMILES: CC(C)=CCc1cc(ccc1O)C(O)=O
Compound: 3-dimethylallyl-4-hydroxymandelic acid
SMILES: C=1(C(=CC=C(C1)C(C(O)=O)O)O)CC=C(C)C
Compound: 3-dimethylallyl-4-hydroxyphenylpyruvic acid
SMILES: CC(C)=CCc1cc(CC(=O)C(O)=O)ccc1O
Compound: 3-Epimacronine
SMILES: CO[C@H]1C[C@@H]2N(C)C[C@@H]3OC(=O)c4cc5OCOc5cc4[C@@]23C=C1
Compound: 3-hexaprenyl-4-hydroxybenzoic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O
Compound: 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine
SMILES: COC1Cc2ncc3cc4OCOc4cc3c2C=C1
Compound: 3-Methylpyrrole-2,4-dicarboxylic acid
SMILES: Cc1c(c[nH]c1C(O)=O)C(O)=O
Compound: biperiden
SMILES: OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1
Compound: 3-O-Acetylhamayne
SMILES: CC(=O)O[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3
Compound: 4'''-demalonylsalvianin
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O
Compound: methyl {2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]ethyl}methylcarbamate
SMILES: COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1
Compound: 4,5-Bisphenol-o-quinone
SMILES: CC(C)(c1ccc(O)cc1)C1=CC(=O)C(=O)C=C1
Compound: 4-Demethylpremithramycinone
SMILES: CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O
Compound: 4-hydroxyphenyl acetate
SMILES: CC(=O)Oc1ccc(O)cc1
Compound: 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene
SMILES: CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1
Compound: 5-aminopentanal
SMILES: O=C(CCCCN)[H]
Compound: 5-Deoxodihydrokalafungin
SMILES: C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2
Compound: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid
SMILES: NC(=O)NC1=NC(=O)NC1(O)C(O)=O
Compound: 5-hydroxybisphenol A
SMILES: CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1
Compound: 5-Hydroxyconiferaldehyde
SMILES: COc1cc(\C=C\C=O)cc(O)c1O
Compound: (E)-5-hydroxyconiferyl alcohol
SMILES: COc1cc(\C=C\CO)cc(O)c1O
Compound: 5-hydroxyferuloyl-CoA
SMILES: COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O
Compound: 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine
SMILES: CN1C(CCO)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12
Compound: 6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid
SMILES: CO\C=C\c1cc2OCOc2cc1C(O)=O
Compound: 6-Oxochelerythrine
SMILES: COc1ccc2c3ccc4cc5OCOc5cc4c3n(C)c(=O)c2c1OC
Compound: 7-Deoxypancratistatin
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O
Compound: 7-O-methylvitexin 2''-O-alpha-L-rhamnoside
SMILES: COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 8-demethyltetracenomycin C
SMILES: COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C
Compound: 8-O-methyltetrangulol
SMILES: COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12
Compound: Bipindoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O
Compound: 9-O-Demethyl-2alpha-hydroxyhomolycorine
SMILES: COc1cc2C(=O)O[C@@H]3[C@@H](O)C=C4CCN(C)[C@H]4[C@@H]3c2cc1O
Compound: 9-O-Demethylhomolycorine
SMILES: COc1cc2[C@H]3[C@@H]4N(C)CCC4=CC[C@H]3OC(=O)c2cc1O
Compound: (+)-abscisic aldehyde
SMILES: [H]C(=O)\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C
Compound: Acamylophenine dihydrochloride
SMILES: CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C.Cl.Cl
Compound: aceclofenac
SMILES: OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: Aceglatone
SMILES: O(C(C)=O)[C@H]1[C@@]2([C@](OC1=O)([C@H](C(O2)=O)OC(C)=O)[H])[H]
Compound: Aceglutamide aluminum
SMILES: NC(CC[C@@H](C(=O)[O-])NC(C)=O)=O.[Al+3].[Al+3].[Al+3].[OH-].[OH-].[OH-].[OH-].NC(CC[C@@H](C(=O)[O-])NC(C)=O)=O.NC(CC[C@@H](C(=O)[O-])NC(C)=O)=O.NC(CC[C@@H](C(=O)[O-])NC(C)=O)=O.NC(CC[C@@H](C(=O)[O-])NC(C)=O)=O
Compound: acemetacin
SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1
Compound: acetazolamide sodium
SMILES: [Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O
Compound: Acetomenaphthone
SMILES: C=1(C2=CC=CC=C2C(OC(=O)C)=CC1C)OC(=O)C
Compound: Acetylpheneturide
SMILES: C(C(NC(NC(C)=O)=O)=O)(CC)C1=CC=CC=C1
Compound: Acetylpseudotropine
SMILES: CN1C2CCC1C[C@H](C2)OC(C)=O
Compound: spiramycin II
SMILES: CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O
Compound: N-acetylsulfamethoxazole
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1
Compound: O-acetyltropine
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O
Compound: Aclarubicin hydrochloride
SMILES: [C@H]1(O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C[C@@H](O[C@H]3C)O[C@@H]4C5=C(C=6C(C=7C(=CC=CC7C(=O)C6C=C5[C@H]([C@@](O)(CC)C4)C(=O)OC)O)=O)O)N(C)C)C[C@@H]2O)CCC([C@H](C)O1)=O.Cl
Compound: Acrinol
SMILES: CC(O)C(O)=O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
Compound: Actarit
SMILES: CC(=O)NC1=CC=C(C=C1)CC(=O)O
Compound: adapalene
SMILES: C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC
Compound: adefovir pivoxil
SMILES: CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C
Compound: adipiodone
SMILES: C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(O)=O)I)I)I)C(O)=O)I
Compound: Afloqualone
SMILES: CC1=CC=CC=C1N2C(=O)C3=C(C=CC(N)=C3)N=C2CF
Compound: aklanonic acid
SMILES: CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O
Compound: aklavinone
SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: Alacepril
SMILES: C([C@@H](CSC(C)=O)C)(=O)N1[C@H](C(N[C@@H](CC2=CC=CC=C2)C(O)=O)=O)CCC1
Compound: alclofenac
SMILES: OC(=O)Cc1ccc(OCC=C)c(Cl)c1
Compound: alclometasone dipropionate
SMILES: [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
Compound: alcuronium chloride
SMILES: [Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]
Compound: alfacalcidol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C
Compound: Alloclamide hydrochloride
SMILES: C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl
Compound: Allyl cyclohexylpropionate
SMILES: C=CCOC(=O)CCC1CCCCC1
Compound: Allylestrenol
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C
Compound: alminoprofen
SMILES: CC(C(O)=O)c1ccc(NCC(C)=C)cc1
Compound: alprenolol hydrochloride
SMILES: [H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C
Compound: Aluminum clofibrate
SMILES: C1(OC(C)(C)C(O[Al](OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)O)=O)=CC=C(C=C1)Cl
Compound: tris(lactato)aluminium
SMILES: CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O
Compound: dihydroxy(stearato)aluminium
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O
Compound: Ambroxol hydrochloride
SMILES: C=1(C=C(CNC2CC[C@@H](CC2)O)C(N)=C(C1)Br)Br.Cl
Compound: amcinonide
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O
Compound: Amelometasone
SMILES: C=1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@H](C4)C)(C(=O)COC)OC(=O)CC)C)[H])[H])F)C)=O
Compound: amezinium metilsulfate
SMILES: O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C.S([O-])(=O)(=O)OC
Compound: amfenac sodium hydrate
SMILES: O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1
Compound: Aminofructose 6-phosphate
SMILES: N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO
Compound: sodium p-aminohippurate
SMILES: N(CC([O-])=O)C(C=1C=CC(=CC1)N)=O.[Na+]
Compound: amlexanox
SMILES: CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O
Compound: ammonium chloride
SMILES: [Cl-].[H][N+]([H])([H])[H]
Compound: Amogastrin
SMILES: C(C[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)OC(C)(C)CC)C(N[C@H](C(N[C@H](C(=O)N)CC3=CC=CC=C3)=O)CC(O)=O)=O)SC
Compound: Amosulalol hydrochloride
SMILES: C1(=CC=C(C=C1S(N)(=O)=O)C(CNCCOC2=C(C=CC=C2)OC)O)C.Cl
Compound: ampicillin trihydrate
SMILES: [H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: bis(glycerophospho)glycerol
SMILES: OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO
Compound: ampiroxicam
SMILES: CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1
Compound: Anatalline
SMILES: C1CC(CC(N1)c1cccnc1)c1cccnc1
Compound: Ancistrobrevine A
SMILES: COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1-c1ccc(OC)c2c(OC)cc(C)cc12
Compound: Ancistrotectorine
SMILES: COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1-c1c(C)cc2cccc(OC)c2c1O
Compound: Anecortave acetate
SMILES: C[C@@]12[C@]([C@]3(C(=CC1)[C@]4(C)C(CC3)=CC(CC4)=O)[H])(CC[C@@]2(C(COC(C)=O)=O)O)[H]
Compound: Anemone blue anthocyanin 1
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: Anemone blue anthocyanin 2
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: Anemone blue anthocyanin 3
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: Anemone blue anthocyanin 4
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: bis-4-nitrophenyl phosphate
SMILES: OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: Anemone purple anthocyanin 1
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3ccc(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Compound: Anetholtrithion
SMILES: COC1=CC=C(C=C1)C2=CC(=S)SS2
Compound: Anhydrolycorinone
SMILES: O=c1n2CCc3cccc(c23)c2cc3OCOc3cc12
Compound: disodium bis[mu-tartrato(4-)]diantimonate(2-)
SMILES: [Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O
Compound: antipyrine
SMILES: Cc1cc(=O)n(-c2ccccc2)n1C
Compound: apigenin 7-O-neohesperidoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: apomorphine hydrochloride
SMILES: [H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23
Compound: Aprindine hydrochloride
SMILES: Cl.N(CCCN(CC)CC)(C1=CC=CC=C1)C2CC=3C(C2)=CC=CC3
Compound: Aquayamycin
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)c2c1O
Compound: Arachidonoyl dopamine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1
Compound: Aranidipine
SMILES: C(OCC(C)=O)(=O)C=1C(C(C(OC)=O)=C(NC1C)C)C2=C([N+](=O)[O-])C=CC=C2
Compound: arbekacin sulfate
SMILES: OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
Compound: Arginine glutamate
SMILES: C(CCNC(=N)N)[C@@H](C(O)=O)N.[C@H](CCC(O)=O)(C(O)=O)N
Compound: Arginine hydrochloride
SMILES: NC(NCCC[C@@H](C(O)=O)N)=N.Cl
Compound: aripiprazole
SMILES: ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1
Compound: Arkin (TN)
SMILES: C(=O)(N1CCN(CC1)C=2C=C3C(=CC2)NC(CC3)=O)C4=CC(OC)=C(C=C4)OC
Compound: Arnottin II
SMILES: COc1ccc2c(C(=O)O[C@]22C=Cc3cc4OCOc4cc3C2=O)c1OC
Compound: Arotinolol hydrochloride
SMILES: Cl.C(C)(NCC(CSC1=NC(=CS1)C=2SC(=CC2)C(=O)N)O)(C)C
Compound: Aspoxicillin
SMILES: CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c1ccc(O)cc1
Compound: Assoanine
SMILES: COc1cc2CN3CCc4cccc(c34)-c2cc1OC
Compound: astromycin sulfate
SMILES: S(O)(O)(=O)=O.C1C[C@H]([C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(CN)=O)[C@@H](OC)[C@@H](O)[C@@H]2N)O[C@@]1([C@@H](N)C)[H])N.S(O)(O)(=O)=O
Compound: atazanavir sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Compound: Auramycinone
SMILES: COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O
Compound: Auraviketone
SMILES: COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O
Compound: Azasetron hydrochloride
SMILES: Cl.C1(NC(C=2C=3OCC(N(C3C=C(C2)Cl)C)=O)=O)CN4CCC1CC4
Compound: Azelnidipine
SMILES: C(OC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)(=O)C=4C(C(C(OC(C)C)=O)=C(NC4N)C)C5=CC([N+](=O)[O-])=CC=C5
Compound: azosemide
SMILES: NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
Compound: azulene
SMILES: c1ccc2cccc2cc1
Compound: Bisacodyl
SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
Compound: bamethan sulfate
SMILES: C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O.S(=O)(=O)([O-])[O-].C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O
Compound: 5,5-diethylbarbituric acid
SMILES: CCC1(CC)C(=O)NC(=O)NC1=O
Compound: Barnidipine hydrochloride
SMILES: C(N1C[C@H](CC1)OC(C=2[C@H](C(=C(C)NC2C)C(OC)=O)C3=CC([N+]([O-])=O)=CC=C3)=O)C4=CC=CC=C4.Cl
Compound: Befunolol hydrochloride
SMILES: O(CC(C[NH2+]C(C)C)O)C1=C2C(=CC=C1)C=C(O2)C(C)=O.[Cl-]
Compound: bekanamycin sulfate
SMILES: OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: Bencyclane fumarate
SMILES: C(/C=C/C(O)=O)(O)=O.C1=CC=CC=C1CC2(OCCCN(C)C)CCCCCC2
Compound: bendazac
SMILES: OC(=O)COc1nn(Cc2ccccc2)c2ccccc12
Compound: Benexate hydrochloride
SMILES: Cl.NC(=N)NC[C@H]1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1
Compound: oxybuprocaine hydrochloride
SMILES: [Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC
Compound: benserazide hydrochloride
SMILES: Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
Compound: bentiromide
SMILES: OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
Compound: benzethonium chloride
SMILES: [Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Compound: Benzydamine hydrochloride
SMILES: Cl.C=1C2=C(N(CC3=CC=CC=C3)N=C2OCCCN(C)C)C=CC1
Compound: benzyl nicotinate
SMILES: C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O
Compound: Benzylhydrochlorothiazide
SMILES: C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)S(NC(N2)CC=3C=CC=CC3)(=O)=O
Compound: bisoprolol
SMILES: CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
Compound: beraprost sodium
SMILES: [Na+].[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1
Compound: Berberine chloride (TN)
SMILES: [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Compound: Besigomsin
SMILES: C=1(OC)C2=C(C=C3C[C@H]([C@](CC=4C=C(OC)C(OC)=C(C4C13)OC)(C)O)C)OCO2
Compound: Betahistine mesilate
SMILES: S(C)(O)(=O)=O.C1=CN=C(C=C1)CCNC.S(C)(O)(=O)=O
Compound: betamethasone acetate
SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: betamethasone dipropionate
SMILES: [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: betamethasone valerate
SMILES: [H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: Betamipron
SMILES: C1=CC=C(C=C1)C(=O)NCCC(=O)O
Compound: bethanidine sulfate
SMILES: [O-]S([O-])(=O)=O.CN\C(NCc1ccccc1)=[NH+]/C.CN\C(NCc1ccccc1)=[NH+]/C
Compound: bisoprolol fumarate
SMILES: [H+].[H+].[O-]C(=O)\C=C\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
Compound: betazole dihydrochloride
SMILES: Cl.Cl.NCCc1cc[nH]n1
Compound: bepotastine besylate
SMILES: OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: bevantolol hydrochloride
SMILES: [Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC
Compound: bevonium methyl sulfate
SMILES: C1=CC=CC(C(C2=CC=CC=C2)(C(OCC3[N+](CCCC3)(C)C)=O)O)=C1.S(=O)(=O)(OC)[O-]
Compound: Bifemelane hydrochloride
SMILES: C1=CC=CC(=C1)CC=2C=CC=CC2OCCCC[NH2+]C.[Cl-]
Compound: Bisbentiamine
SMILES: C(N(/C(=C(/SS/C(=C(/N(CC=1C(N)=NC(=NC1)C)C=O)\C)/CCOC(=O)C2=CC=CC=C2)\CCOC(=O)C3=CC=CC=C3)/C)C=O)C=4C(N)=NC(=NC4)C
Compound: Bisdequalinium diacetate
SMILES: C=1C=C2C(=CC1)[N+]=3CCCCCCCCCC[N+]4=C(C=C(NCCCCCCCCCCNC2=CC3C)C=5C4=CC=CC5)C.O=C([O-])C.O=C([O-])C
Compound: bispyribac
SMILES: COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1
Compound: Bisibuthiamine
SMILES: CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(/C)N(Cc1cnc(C)nc1N)C=O)=C(\C)N(Cc1cnc(C)nc1N)C=O
Compound: bismuth subcarbonate
SMILES: O=[Bi]OC(=O)O[Bi]=O
Compound: bismuth subgallate
SMILES: O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O
Compound: Bismuth subnitrate
SMILES: O[NH+]([O-])O[Bi](O[N+]([O-])=O)O[N+]([O-])=O
Compound: Bisoxatin acetate
SMILES: O=C1C(OC2=C(N1)C=CC=C2)(C3=CC=C(C=C3)OC(C)=O)C4=CC=C(C=C4)OC(C)=O
Compound: Blonanserin
SMILES: FC1=CC=C(C=C1)C=2C3=C(N=C(C2)N4CCN(CC4)CC)CCCCCC3
Compound: bolandiol dipropionate
SMILES: C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)OC(CC)=O)[H])[H])[H])(CC[C@@H]2OC(CC)=O)[H]
Compound: Bopindolol malonate
SMILES: C(C(O)=O)C(O)=O.O(C1=CC=CC2=C1C=C(N2)C)CC(CNC(C)(C)C)OC(=O)C=3C=CC=CC3
Compound: bosentan hydrate
SMILES: O.COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Compound: Bothermon
SMILES: [C@]12([H])[C@@]3([H])[C@@]([H])(C4=C(CC3)C=C(O)C=C4)CC[C@@]1([C@H](CC2)O)C.[C@@]12([C@@]([C@@]3(C(=CC(=O)CC3)CC1)C)(CC[C@]4([C@]2(CC[C@@H]4O)[H])C)[H])[H]
Compound: Bromazepam
SMILES: BrC=1C=C2C(=NCC(NC2=CC1)=O)C3=CC=CC=N3
Compound: bromhexine hydrochloride
SMILES: Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
Compound: Bromperidol
SMILES: C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F
Compound: Bronopol
SMILES: OCC(Br)(CO)[N+]([O-])=O
Compound: Bropirimine
SMILES: Nc1nc(=O)c(Br)c([nH]1)-c1ccccc1
Compound: Brotizolam
SMILES: BrC1=CC2=C(S1)N3C(CN=C2C4=C(Cl)C=CC=C4)=NN=C3C
Compound: Brovincamine fumarate
SMILES: OC(/C=C/C(O)=O)=O.C1=C(C=C2C(=C1)C3=C4N2[C@](C[C@]5([C@@]4(N(CC3)CCC5)[H])CC)(C(=O)OC)O)Br
Compound: bithionol
SMILES: Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Compound: Bucetin
SMILES: N(C(CC(C)O)=O)C1=CC=C(C=C1)OCC
Compound: Bucillamine
SMILES: [C@@H](NC(C(C)(C)S)=O)(C(O)=O)CS
Compound: Bucladesine sodium
SMILES: C=1(C2=C(N=CN1)N(C=N2)[C@H]3[C@H](OC(CCC)=O)[C@H]4[C@@H](COP(O4)(=O)[O-])O3)NC(=O)CCC.[Na+]
Compound: 5-butyl-1-cyclohexylbarbituric acid
SMILES: CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O
Compound: Bucumolol hydrochloride
SMILES: Cl.C1(OCC(O)CNC(C)(C)C)=CC=C(C=2C=CC(OC21)=O)C
Compound: Bufetolol hydrochloride
SMILES: Cl.C(C)(NCC(COC1=C(C=CC=C1)OCC2OCCC2)O)(C)C
Compound: bufexamac
SMILES: CCCCOc1ccc(CC(=O)NO)cc1
Compound: Bufferin
SMILES: [OH-].[OH-].[Mg++].[Al+3].[O-]C([O-])=O.NCC([O-])=O.CC(=O)Oc1ccccc1C(O)=O
Compound: bufogenin
SMILES: [C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])[H])O)C
Compound: Bunazosin hydrochloride
SMILES: C1(=C(C=C2C(=C1)N=C(N=C2N)N3CCCN(CC3)C(CCC)=O)OC)OC.Cl
Compound: Bunitrolol hydrochloride
SMILES: Cl.C=1C=C(OCC(CNC(C)(C)C)O)C(C#N)=CC1
Compound: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride
SMILES: Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Compound: Bupranolol hydrochloride
SMILES: Cl.O(CC(CNC(C)(C)C)O)C1=C(C=CC(=C1)C)Cl
Compound: Buserelin acetate
SMILES: CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
Compound: butenafine hydrochloride
SMILES: Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12
Compound: Butoctamide hydrogen succinate
SMILES: CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O
Compound: butropium bromide
SMILES: [C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O.[Br-]
Compound: butyl acetate
SMILES: CCCCOC(C)=O
Compound: bitolterol
SMILES: Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C
Compound: Cadralazine
SMILES: N(CC(C)O)(CC)C1=CC=C(N=N1)NNC(OCC)=O
Compound: caffeine monohydrate
SMILES: O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Compound: (E)-caffeyl alcohol
SMILES: OC\C=C\c1ccc(O)c(O)c1
Compound: calcium glycerophosphate
SMILES: [Ca++].OCC(CO)OP([O-])([O-])=O
Compound: Calcium L-aspartate
SMILES: [Ca++].N[C@@H](CC([O-])=O)C([O-])=O
Compound: calcium dibromide
SMILES: [Ca++].[Br-].[Br-]
Compound: Calcium diiodostearate
SMILES: [Ca+2].C(CCCCCCCC(CCC(CCCCCC)I)I)([O-])=O.C(CCCCCCCC(CCC(CCCCCC)I)I)([O-])=O
Compound: bitolterol mesylate
SMILES: CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C
Compound: Calcium folinate
SMILES: [C@H](CCC([O-])=O)(C([O-])=O)NC(C1=CC=C(NCC2N(C3=C(NC2)NC(N)=NC3=O)C=O)C=C1)=O.[Ca+2]
Compound: calcium dihydroxide
SMILES: [OH-].[OH-].[Ca++]
Compound: Calcium hypochlorite
SMILES: Cl[O-].[Ca+2].Cl[O-]
Compound: Calcium linoleate
SMILES: C(CC([O-])=O)CCCCC/C=C\C/C=C\CCCCC.[Ca+2].C(CC([O-])=O)CCCCC/C=C\C/C=C\CCCCC
Compound: Calcium pantothenate
SMILES: [C@@H](C(CO)(C)C)(C(NCCC([O-])=O)=O)O.[Ca+2].[C@@H](C(CO)(C)C)(C(NCCC([O-])=O)=O)O
Compound: calcium sulfate
SMILES: [Ca++].[O-]S([O-])(=O)=O
Compound: camostat mesylate
SMILES: CS(O)(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1
Compound: capecitabine
SMILES: CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
Compound: carbazochrome
SMILES: OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O
Compound: carbazochrome sodium sulfonate
SMILES: C/1(C=C2C(=C\C1=N\NC(N)=O)CC(S(=O)(=O)[O-])N2C)=O.[Na+].O.O.O
Compound: Carbenoxolone sodium
SMILES: C1C[C@@]2(C)[C@@](C(C)(C)[C@H]1OC(CCC([O-])=O)=O)([H])CC[C@@]3([C@@]2(C(=O)C=C4[C@]3(CC[C@]5(CC[C@@](C[C@@]45[H])(C([O-])=O)C)C)C)[H])C.[Na+].[Na+]
Compound: Carbetapentane citrate
SMILES: C1=C(C=CC=C1)C2(CCCC2)C(OCCOCCN(CC)CC)=O.C(CC(O)=O)(CC(O)=O)(C(O)=O)O
Compound: carbinoxamine maleate
SMILES: OC(=O)\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
Compound: Carbocromen hydrochloride
SMILES: C1(C(=C(C2=C(O1)C=C(C=C2)OCC(OCC)=O)C)CCN(CC)CC)=O.Cl
Compound: carboplatin
SMILES: [H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]
Compound: Carboquone
SMILES: C(COC(N)=O)(OC)(C1=C(C(=O)C(=C(C1=O)N2CC2)C)N3CC3)[H]
Compound: Carboxymethylcellulose cellulose carboxymethyl ether
SMILES: C(=O)C(C(C(O)C(O)CO)O)O.C(C)([O-])=O.[Na+]
Compound: carindacillin sodium
SMILES: [Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O
Compound: carminomycin
SMILES: C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O
Compound: bixin
SMILES: C(\C=C\C(OC)=O)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C
Compound: Carmofur
SMILES: CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F
Compound: Carpipramine maleate
SMILES: OC(=O)\C=C/C(O)=O.NC(=O)C1(CCN(CCCN2c3ccccc3CCc3ccccc23)CC1)N1CCCCC1
Compound: carpronium chloride
SMILES: C([N+](C)(C)C)CCC(=O)OC.[Cl-]
Compound: carumonam sodium
SMILES: [Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S([O-])(=O)=O
Compound: profenamine
SMILES: CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Compound: Cefacetrile sodium
SMILES: [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C([O-])=O
Compound: Cefbuperazone sodium
SMILES: [C@]12(N(C(=C(CS1)CSC3=NN=NN3C)C(=O)[O-])C([C@]2(NC(=O)[C@](NC(N4C(C(N(CC4)CC)=O)=O)=O)([C@@H](O)C)[H])OC)=O)[H].[Na+]
Compound: cefepime hydrochloride
SMILES: O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: Cefetamet pivoxil hydrochloride
SMILES: Cl.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1
Compound: cefmenoxime hydrochloride
SMILES: [H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: cefminox sodium
SMILES: [Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C([O-])=O
Compound: Cefodizime sodium
SMILES: [C@]12(N(C(=C(CS1)CSC3=NC(=C(S3)CC([O-])=O)C)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+]
Compound: cefotiam hexetil dihydrochloride
SMILES: Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]
Compound: cefotiam dihydrochloride
SMILES: Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O
Compound: Cefovecin sodium
SMILES: [Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC([C@@H]3CCCO3)=C(N2C1=O)C([O-])=O)c1csc(N)n1
Compound: Cefpimizole sodium
SMILES: [Na+].OC(=O)c1nc(c[nH]1)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccc(CCS([O-])(=O)=O)cc3)=C(N2C1=O)C([O-])=O)c1ccccc1
Compound: cefpiramide sodium
SMILES: [Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O
Compound: cefpirome sulfate
SMILES: S(=O)(O)(O)=O.[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]
Compound: cefroxadine
SMILES: [C@]12(N(C(=C(CS1)OC)C(=O)O)C([C@H]2NC(=O)[C@@H](C=3CC=CCC3)N)=O)[H]
Compound: Bleekerine
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5cc(OC)c(OC)cc45)c3C[C@H]12
Compound: Cefsulodin sodium
SMILES: [Na+].NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1
Compound: Cefteram pivoxil
SMILES: C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1CN4N=C(N=N4)C)[H]
Compound: Ceftezole Sodium
SMILES: [C@]12(N(C(=C(CS1)CSC3=NN=CS3)C(=O)[O-])C([C@H]2NC(=O)CN4C=NN=N4)=O)[H].[Na+]
Compound: Ceftiofur sodium
SMILES: [Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C([O-])=O)c1csc(N)n1
Compound: cefuzonam sodium
SMILES: [Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: Celiprolol hydrochloride
SMILES: C=1(C(=CC(NC(N(CC)CC)=O)=CC1)C(C)=O)OCC(CNC(C)(C)C)O.Cl
Compound: cetrorelix acetate
SMILES: CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O