MonarchInit/C3PO huggingface dataset:
Compound: tubocuraran
SMILES: [H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3
Compound: senecionan
SMILES: C1OCC=2[C@@]3([C@H](OC/C(/C[C@H]([C@@H]1C)C)=C(/[H])\C)CCN3CC2)[H]
Compound: octadeca-10,12-dienoic acid
SMILES: [H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC
Compound: hispidin
SMILES: OC1=CC(=O)OC(\C=C\C2=CC=C(O)C(O)=C2)=C1
Compound: naphthalene-1,3,5-trisulfonic acid
SMILES: OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O
Compound: strychnidine
SMILES: [H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]
Compound: chloroprocaine
SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
Compound: phosphorous acid
SMILES: [H]OP(O[H])O[H]
Compound: chloroprocaine hydrochloride
SMILES: Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
Compound: vobasan
SMILES: [H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31
Compound: vindesine
SMILES: [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC
Compound: veratraman
SMILES: [H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C
Compound: cis-dipyrrin
SMILES: [H]\C(c1ccc[nH]1)=C1/C=CC=N/1
Compound: trans-dipyrrin
SMILES: [H]\C(c1ccc[nH]1)=C1\C=CC=N\1
Compound: urobilin
SMILES: [H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O
Compound: tubulosan
SMILES: [H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC
Compound: chloroquine
SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Compound: emetan
SMILES: [H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC
Compound: (2S,3S,11bS)-benzquinamide
SMILES: [H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC
Compound: (2R,3S,11bS)-benzquinamide
SMILES: [H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC
Compound: strontium dichloride
SMILES: [Cl-].[Cl-].[Sr++]
Compound: strontium dichloride hexahydrate
SMILES: [H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl
Compound: dichloroacetic acid
SMILES: OC(=O)C(Cl)Cl
Compound: chlorothalonil
SMILES: Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
Compound: 3,3'-dimethoxy-trans-stilbene-4,4'-diol
SMILES: COc1cc(ccc1O)\C=C\c1ccc(O)c(OC)c1
Compound: 3,3'-dimethoxy-cis-stilbene-4,4'-diol
SMILES: COc1cc(ccc1O)\C=C/c1ccc(O)c(OC)c1
Compound: (R)-thiomorpholine-3-carboxylic acid
SMILES: OC(=O)[C@@H]1CSCCN1
Compound: (S)-thiomorpholine-3-carboxylic acid
SMILES: OC(=O)[C@H]1CSCCN1
Compound: thiomorpholine-2-carboxylic acid
SMILES: OC(=O)C1CNCCS1
Compound: thiomorpholine-3,5-dicarboxylic acid
SMILES: OC(=O)C1CSCC(N1)C(O)=O
Compound: (3R,5S)-thiomorpholine-3,5-dicarboxylic acid
SMILES: OC(=O)[C@H]1CSC[C@H](N1)C(O)=O
Compound: (3S,5S)-thiomorpholine-3,5-dicarboxylic acid
SMILES: OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O
Compound: chlorothiazide
SMILES: NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl
Compound: (3R,5R)-thiomorpholine-3,5-dicarboxylic acid
SMILES: OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O
Compound: 2-aminohexanoic acid
SMILES: CCCCC(N)C(O)=O
Compound: 5-hydroxy-N-formyl-L-kynurenine
SMILES: [H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O
Compound: 5-hydroxy-L-kynurenine
SMILES: N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O
Compound: Lambda-tris(1,10-phenanthroline)ruthenium(2+)
SMILES: C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1
Compound: chlorotrianisene
SMILES: COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
Compound: 19-norandrosterone
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2
Compound: hexaammineruthenium(3+)
SMILES: [H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]
Compound: hexaammineruthenium(2+)
SMILES: [H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]
Compound: 1,7-phenanthroline
SMILES: c1cnc2c(c1)ccc1ncccc21
Compound: 4,7-phenanthroline
SMILES: c1cnc2ccc3ncccc3c2c1
Compound: chlorphenesin
SMILES: OCC(O)COc1ccc(Cl)cc1
Compound: acridine
SMILES: c1ccc2nc3ccccc3cc2c1
Compound: phenanthridine
SMILES: c1ccc2c(c1)cnc1ccccc21
Compound: 3H-carbazole
SMILES: C1C=CC2=Nc3ccccc3C2=C1
Compound: 1H-carbazole
SMILES: C1C=CC=C2C1=Nc1ccccc21
Compound: 4aH-carbazole
SMILES: C1=CC2C(C=C1)=Nc1ccccc21
Compound: 8aH-carbazole
SMILES: C1=CC2N=c3ccccc3=C2C=C1
Compound: 1H-perimidine
SMILES: c1cc2cccc3[nH]cnc(c1)c23
Compound: 6H-perimidine
SMILES: C1C=Cc2ncnc3cccc1c23
Compound: 4H-perimidine
SMILES: C1C=Cc2cccc3ncnc1c23
Compound: 9bH-perimidine
SMILES: C1=CC2=CC=CC3=NC=NC(=C1)C23
Compound: chlorphenesin carbamate
SMILES: NC(=O)OCC(O)COc1ccc(Cl)cc1
Compound: angelic acid
SMILES: [H]\C(C)=C(/C)C(O)=O
Compound: 2-methylbut-2-enoic acid
SMILES: [H]C(C)=C(C)C(O)=O
Compound: alpha-angelica lactone
SMILES: CC1=CCC(=O)O1
Compound: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate
SMILES: CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O
Compound: beta-angelica lactone
SMILES: CC1OC(=O)C=C1
Compound: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate
SMILES: [H]C(\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\C=C/CC
Compound: alpha'-angelica lactone
SMILES: C=C1CCC(=O)O1
Compound: 3H-xanthene
SMILES: C1C=CC2=Cc3ccccc3OC2=C1
Compound: 4aH-xanthene
SMILES: O1C2C=CC=CC2=Cc2ccccc12
Compound: (R)-5-methylfuran-2(5H)-one
SMILES: C[C@H]1OC(=O)C=C1
Compound: (S)-5-methylfuran-2(5H)-one
SMILES: C[C@@H]1OC(=O)C=C1
Compound: carprofen
SMILES: CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21
Compound: propylglucosinolate
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC
Compound: isobutylglucosinolate
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C
Compound: butylglucosinolate
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC
Compound: 2-methylbutylglucosinolate
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(CC)C
Compound: Chlorpheniramine maleate
SMILES: OC(=O)\C=C/C(O)=O.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
Compound: pentylglucosinolate
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCC
Compound: isocitrate(2-)
SMILES: [H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O
Compound: isocitrate(1-)
SMILES: [H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O
Compound: homoisocitrate(2-)
SMILES: [H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: homoisocitrate(1-)
SMILES: [H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: homocitrate(3-)
SMILES: OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: Chlorphentermine
SMILES: CC(C)(N)Cc1ccc(Cl)cc1
Compound: (E)-glutaconate(2-)
SMILES: [O-]C(=O)C\C=C\C([O-])=O
Compound: (R)-mevalonate
SMILES: C[C@@](O)(CCO)CC([O-])=O
Compound: 1-naphthoic acid
SMILES: OC(=O)c1cccc2ccccc12
Compound: ciguatoxin CTX1B
SMILES: [H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\[C@H](O)CO
Compound: chlorpromazine
SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Compound: atisane
SMILES: [H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4
Compound: beyerane
SMILES: [H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4
Compound: gammacerane
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C
Compound: drimane
SMILES: [H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C
Compound: 1-oleoylglycerone 3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
Compound: 1-stearoylglycerone 3-phosphate
SMILES: C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O
Compound: sphing-8-enine
SMILES: CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO
Compound: stercobilinogen
SMILES: CCC1C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)C1C
Compound: chlorpromazine N-oxide
SMILES: C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12
Compound: bisabolane
SMILES: CC(C)CCCC(C)C1CCC(C)CC1
Compound: oleanane
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]
Compound: hopane
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C
Compound: protostane
SMILES: [H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C
Compound: hopan-22-ol
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O
Compound: lupane
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]
Compound: 13-(beta-D-glucosyloxy)docosanoic acid
SMILES: CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 13-(beta-D-glucosyloxy)docosanoate
SMILES: CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: dammarane
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C
Compound: 17beta-estradiol 3-glucosiduronic acid
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: chlorpromazine hydrochloride
SMILES: [H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Compound: caryophyllane
SMILES: CC1CCCC(C)C2CC(C)(C)C2CC1
Compound: 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: (+)-isomenthone
SMILES: CC(C)[C@H]1CC[C@@H](C)CC1=O
Compound: (-)-isomenthone
SMILES: CC(C)[C@@H]1CC[C@H](C)CC1=O
Compound: chlorpropamide
SMILES: CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
Compound: (2Z,4Z)-5-carboxypenta-2,4-dienoate
SMILES: OC(=O)\C=C/C=C\C([O-])=O
Compound: (2E,4E)-5-carboxypenta-2,4-dienoate
SMILES: OC(=O)\C=C\C=C\C([O-])=O
Compound: menthone
SMILES: C1(CCC(C(C1)=O)C(C)C)C
Compound: 5-carboxypenta-2,4-dienoate
SMILES: [H]C(C=C([H])C(O)=O)=CC([O-])=O
Compound: labdane
SMILES: C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C
Compound: picrasane
SMILES: [H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C
Compound: chlorprothixene
SMILES: [H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12
Compound: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid
SMILES: [H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S
Compound: 4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid
SMILES: OS(=O)(=O)c1cc(ccc1\C=C/c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S
Compound: cadinane
SMILES: [H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C
Compound: germacrane
SMILES: C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C
Compound: (-)-germacrene A
SMILES: CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C\C1
Compound: germacrene A
SMILES: CC(=C)C1CC\C(C)=C\CC\C(C)=C\C1
Compound: chlorsulfuron
SMILES: C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)Cl)(=O)=O)=O)OC)C
Compound: eremophilane
SMILES: [H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C
Compound: eudesmane
SMILES: [H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C
Compound: humulane
SMILES: CC1CCCC(C)CCC(C)(C)CCC1
Compound: guaiane
SMILES: [H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C
Compound: cedrane
SMILES: [H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C
Compound: (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate
SMILES: OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O
Compound: 2,3-dihydroxy-2-methylpropanoic acid
SMILES: CC(O)(CO)C(O)=O
Compound: 2,6,10-trimethyldodeca-2,6,10-triene
SMILES: [H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C
Compound: himachalane
SMILES: [H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C
Compound: 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate
SMILES: [H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N
Compound: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate
SMILES: O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O
Compound: kaurane
SMILES: [H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4
Compound: chlorthalidone
SMILES: NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12
Compound: ent-kaurane
SMILES: [H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4
Compound: O-(cyclohexanecarbonyl)lysergol maleate
SMILES: [H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34
Compound: pimarane
SMILES: [H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2
Compound: podocarpane
SMILES: C1[C@@]2([C@]3(CCCC[C@@]3(CC[C@]2(C(CC1)(C)C)[H])[H])[H])C
Compound: chlorzoxazone
SMILES: Oc1nc2cc(Cl)ccc2o1
Compound: sorbate
SMILES: [H]C(C)=CC([H])=CC([O-])=O
Compound: tetra-tert-butyltetrahedrane
SMILES: CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C
Compound: ophiobolane
SMILES: [H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C
Compound: 2,4,6-trioxoheptanoic acid
SMILES: CC(=O)CC(=O)CC(=O)C(O)=O
Compound: N-acetylanthranilic acid
SMILES: CC(=O)Nc1ccccc1C(O)=O
Compound: N-methylanthranilate
SMILES: CNc1ccccc1C([O-])=O
Compound: 3-hydroxy-4-methylanthranilate
SMILES: Cc1ccc(C([O-])=O)c(N)c1O
Compound: 3-hydroxyanthranilate
SMILES: Nc1c(O)cccc1C([O-])=O
Compound: N-benzoyl-4-methoxyanthranilate
SMILES: COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1
Compound: triiodomercurate(1-)
SMILES: I[Hg-](I)I
Compound: mercury dicyanide
SMILES: N#C[Hg]C#N
Compound: diamminemercury(2+)
SMILES: [H][N]([H])([H])[Hg++][N]([H])([H])[H]
Compound: N-formylanthranilic acid
SMILES: OC(=O)c1ccccc1NC=O
Compound: tetraiodomercurate(2-)
SMILES: I[Hg--](I)(I)I
Compound: tetrakis(thiocyanato)mercurate(2-)
SMILES: N#CS[Hg--](SC#N)(SC#N)SC#N
Compound: butane-2-thione
SMILES: CCC(C)=S
Compound: 4-(dioxo-lambda(6)-sulfanyl)morpholine
SMILES: [H]S(=O)(=O)N1CCOCC1
Compound: pyridine-2-thiol N-oxide
SMILES: [O-][n+]1ccccc1S
Compound: 1-acetylpiperidine
SMILES: CC(=O)N1CCCCC1
Compound: pyrrolidin-2-one
SMILES: O=C1CCCN1
Compound: succinic anhydride
SMILES: O=C1CCC(=O)O1
Compound: dimethyl carbonate
SMILES: COC(=O)OC
Compound: phthalazine
SMILES: c1ccc2cnncc2c1
Compound: triphenylphosphane oxide
SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccccc1
Compound: 2-dehydro-L-idonate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O
Compound: phthalic anhydride
SMILES: O=C1OC(=O)c2ccccc12
Compound: acetic anhydride
SMILES: CC(=O)OC(C)=O
Compound: fenchane
SMILES: CC1(C)CC2(C)CCC1C2
Compound: (1R,4S)-fenchone
SMILES: CC1(C)[C@H]2CC[C@](C)(C2)C1=O
Compound: gibbane
SMILES: [H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2
Compound: grayanotoxane
SMILES: [H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3
Compound: quinoxaline
SMILES: c1ccc2nccnc2c1
Compound: cinnoline
SMILES: c1ccc2nnccc2c1
Compound: 4H-quinolizine
SMILES: C1C=CC=C2C=CC=CN12
Compound: 9aH-quinolizine
SMILES: C1=CC2C=CC=CN2C=C1
Compound: quinazoline
SMILES: c1ccc2ncncc2c1
Compound: 4H-benzimidazole
SMILES: C1C=CC=C2N=CN=C12
Compound: 1,5-naphthyridine
SMILES: c1cnc2cccnc2c1
Compound: 1,7-naphthyridine
SMILES: c1cnc2cnccc2c1
Compound: 1,6-naphthyridine
SMILES: c1cnc2ccncc2c1
Compound: 1,8-naphthyridine
SMILES: c1cnc2ncccc2c1
Compound: 2,7-naphthyridine
SMILES: c1cc2ccncc2cn1
Compound: cholesteryl palmitate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C
Compound: 2,6-naphthyridine
SMILES: c1cc2cnccc2cn1
Compound: o-toluic acid
SMILES: Cc1ccccc1C(O)=O
Compound: acetic benzoic anhydride
SMILES: CC(=O)OC(=O)c1ccccc1
Compound: p-toluic acid
SMILES: Cc1ccc(cc1)C(O)=O
Compound: 1H-benzimidazole-2-carbaldehyde
SMILES: [H]C(=O)c1nc2ccccc2[nH]1
Compound: 2H-benzimidazole
SMILES: C1N=c2ccccc2=N1
Compound: 3aH-benzimidazole
SMILES: C1=CC2N=CN=C2C=C1
Compound: 2H-quinolizine
SMILES: C1C=CN2C=CC=CC2=C1
Compound: quinolizinium
SMILES: c1cc[n+]2ccccc2c1
Compound: 2,3-dihydroxy-p-cumate
SMILES: CC(C)c1ccc(C([O-])=O)c(O)c1O
Compound: 3-ethoxybenzoate
SMILES: CCOc1cccc(c1)C([O-])=O
Compound: 1H-pyrrolizine
SMILES: C1C=Cn2cccc12
Compound: 2,3-dihydroxybenzoate
SMILES: Oc1cccc(C([O-])=O)c1O
Compound: glyoxylate
SMILES: [H]C(=O)C([O-])=O
Compound: phenylglyoxylate
SMILES: [O-]C(=O)C(=O)c1ccccc1
Compound: formic anhydride
SMILES: [H]C(=O)OC([H])=O
Compound: 6-methylsalicylate
SMILES: Cc1cccc(O)c1C([O-])=O
Compound: 3-(4-hydroxyphenyl)lactate
SMILES: OC(Cc1ccc(O)cc1)C([O-])=O
Compound: tetrahydroxocadmiate(2-)
SMILES: O[Cd--](O)(O)O
Compound: 4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid
SMILES: OS(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid
SMILES: OS(=O)(=O)c1cc(ccc1\C=C/c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O
Compound: stilben-4-ol
SMILES: [H]C(=C([H])c1ccc(O)cc1)c1ccccc1
Compound: 3-(6-hydroxyindol-3-yl)lactic acid
SMILES: OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O
Compound: cis-stilben-4-ol
SMILES: Oc1ccc(cc1)\C=C/c1ccccc1
Compound: tetrachlorocadmiate(2-)
SMILES: Cl[Cd--](Cl)(Cl)Cl
Compound: 1H-indazole
SMILES: C=1C=CC=C2NN=CC12
Compound: 2H-indazole
SMILES: c1ccc2n[nH]cc2c1
Compound: 3H-pyrrolizine
SMILES: C1C=Cc2cccn12
Compound: phenazine
SMILES: c1ccc2nc3ccccc3nc2c1
Compound: 1H-benzo[de]isoquinoline
SMILES: C1N=Cc2cccc3cccc1c23
Compound: 4H-benzo[de]isoquinoline
SMILES: C1C=Cc2cccc3cncc1c23
Compound: 6H-benzo[de]isoquinoline
SMILES: C1C=Cc2cncc3cccc1c23
Compound: Choline salicylate
SMILES: C1(=C(C=CC=C1)O)C(=O)[O-].C[N+](CCO)(C)C
Compound: cis-doxepin
SMILES: CN(C)CC\C=C1\c2ccccc2COc2ccccc12
Compound: 1,3-dichlorobenzene
SMILES: Clc1cccc(Cl)c1
Compound: 1,2,3,5-tetrachlorobenzene
SMILES: Clc1cc(Cl)c(Cl)c(Cl)c1
Compound: 1,2,4,5-tetrachlorobenzene
SMILES: Clc1cc(Cl)c(Cl)cc1Cl
Compound: (+)-alpha-phellandrene
SMILES: [H][C@]1(CC=C(C)C=C1)C(C)C
Compound: tetrachloro-1,4-benzoquinone
SMILES: ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
Compound: imiquimod
SMILES: C1=2C=CC=CC2N=C(C=3N=CN(C13)CC(C)C)N
Compound: resiquimod
SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
Compound: 1H-imidazo[4,5-c]quinoline
SMILES: c1ccc2c(c1)ncc1nc[nH]c21
Compound: 5alpha-androstane-3alpha,17beta-diol
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 5beta-androstane-3alpha,17beta-diol
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 5beta-androstane-3beta,17beta-diol
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2
Compound: 3-chlorobiphenyl
SMILES: Clc1cccc(c1)-c1ccccc1
Compound: darunavir
SMILES: [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
Compound: (20R)-17,20-dihydroxypregn-4-en-3-one
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O
Compound: pregn-4-en-3-one
SMILES: [H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: 17,20-dihydroxypregn-4-en-3-one
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O
Compound: 20-hydroxypregn-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O
Compound: (20R)-20-hydroxypregn-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O
Compound: bilene-a
SMILES: [H]C(c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1)=C1C=CC=N1
Compound: bilene-b
SMILES: [H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1
Compound: biladiene-ab
SMILES: [H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1
Compound: biladiene-ac
SMILES: [H]C(c1ccc(Cc2ccc([nH]2)C([H])=C2C=CC=N2)[nH]1)=C1C=CC=N1
Compound: alpha-pinene
SMILES: CC1=CCC2CC1C2(C)C
Compound: p-menthan-3-one
SMILES: CC(C)C1CCC(C)CC1=O
Compound: mesobiliverdin
SMILES: CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C
Compound: (R)-1-pyrroline-5-carboxylic acid
SMILES: OC(=O)[C@H]1CCC=N1
Compound: pyrrole-2-carboxylic acid
SMILES: OC(=O)c1ccc[nH]1
Compound: vetispirane
SMILES: CC(C)C1CCC2(C1)C(C)CCCC2C
Compound: farnesane
SMILES: CCC(C)CCCC(C)CCCC(C)C
Compound: 1-pyrroline-2-carboxylic acid
SMILES: OC(=O)C1=NCCC1
Compound: cyclopentadienide
SMILES: c1cc[cH-]c1
Compound: cyclopentadienyl
SMILES: [CH]1C=CC=C1
Compound: cyclopentadienylium
SMILES: [CH+]1C=CC=C1
Compound: camphor
SMILES: CC1(C)C2CCC1(C)C(=O)C2
Compound: gibberellin A2
SMILES: [H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O
Compound: bornane-2,5-dione
SMILES: CC1(C)C2CC(=O)C1(C)CC2=O
Compound: (1S)-bornane-2,5-dione
SMILES: CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O
Compound: (1S)-bornane-2,3-dione
SMILES: CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O
Compound: (1R)-bornane-2,3-dione
SMILES: CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O
Compound: sapphyrin
SMILES: c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3
Compound: 1-pyrrolinium
SMILES: C1CC=[NH+]C1
Compound: Chromolaenide
SMILES: CC(=O)O[C@H]1C\C=C(C)\C[C@@H](OC(=O)C(\C)=C\CO)[C@@H]2[C@H](OC(=O)C2=C)\C=C1\C
Compound: escitalopram
SMILES: CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: (R)-citalopram
SMILES: CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: (S)-bupropion
SMILES: C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
Compound: (R)-bupropion
SMILES: C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
Compound: (S)-duloxetine
SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Compound: duloxetine
SMILES: CNCCC(Oc1cccc2ccccc12)c1cccs1
Compound: (R)-duloxetine
SMILES: CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
Compound: dothiepin
SMILES: [H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12
Compound: campestanol
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2
Compound: (S)-(-)-citronellal
SMILES: [H]C(=O)C[C@@H](C)CCC=C(C)C
Compound: chrysanthemic acid
SMILES: CC(C)=CC1C(C(O)=O)C1(C)C
Compound: cis-dothiepin
SMILES: CN(C)CC\C=C1\c2ccccc2CSc2ccccc12
Compound: trans-dothiepin
SMILES: CN(C)CC\C=C1/c2ccccc2CSc2ccccc12
Compound: cis-dothiepin hydrochloride
SMILES: [Cl-].[H][N+](C)(C)CC\C=C1\c2ccccc2CSc2ccccc12
Compound: trans-dothiepin hydrochloride
SMILES: [Cl-].[H][N+](C)(C)CC\C=C1/c2ccccc2CSc2ccccc12
Compound: (R)-duloxetine hydrochloride
SMILES: Cl.CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
Compound: duloxetine hydrochloride
SMILES: Cl.CNCCC(Oc1cccc2ccccc12)c1cccs1
Compound: (trifluoromethyl)benzene
SMILES: FC(F)(F)c1ccccc1
Compound: valerophenone
SMILES: CCCCC(=O)c1ccccc1
Compound: clovoxamine
SMILES: COCCCC\C(c1ccc(Cl)cc1)=N/OCCN
Compound: 5-methoxyvalerophenone
SMILES: COCCCCC(=O)c1ccccc1
Compound: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime
SMILES: COCCCC\C(c1ccc(I)cc1)=N/OCCN
Compound: chrysazin
SMILES: Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12
Compound: 2,2'-bithiophene
SMILES: c1csc(c1)-c1cccs1
Compound: 1,1'-bi(cyclopentylidene)
SMILES: C1CCC(C1)=C1CCCC1
Compound: tellurocyanic acid
SMILES: [TeH]C#N
Compound: isotellurocyanic acid
SMILES: N=C=[Te]
Compound: chrysin 5,7-dimethyl ether
SMILES: COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccccc1
Compound: Chryso-obtusin glucoside
SMILES: COc1cc2C(=O)c3cc(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3C(=O)c2c(OC)c1OC
Compound: hydrogen isocyanide
SMILES: [C-]#[NH+]
Compound: chrysophanol-9-anthrone
SMILES: Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1
Compound: chrysophanol
SMILES: Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Compound: selenocyanogen
SMILES: N#C[Se][Se]C#N
Compound: chrysophanol 8-O-beta-D-glucoside
SMILES: Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1
Compound: (3S)-citramalyl-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)C[C@](C)(O)C(O)=O
Compound: chrysosplenetin
SMILES: COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC
Compound: diiodine(.1+)
SMILES: I[I+]
Compound: N-benzyloxycarbonylglycinate
SMILES: [O-]C(=O)CNC(=O)OCc1ccccc1
Compound: chrysosplenol C
SMILES: COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC
Compound: cyclooctaselenium
SMILES: [Se]1[Se][Se][Se][Se][Se][Se][Se]1
Compound: Cibarian
SMILES: O[C@H]1[C@H](O)[C@@H](COC(=O)CC[N+]([O-])=O)O[C@@H](OC(=O)CC[N+]([O-])=O)[C@@H]1O
Compound: antimonate(1-)
SMILES: [H]O[Sb]([O-])(=O)O[H]
Compound: antimonate(2-)
SMILES: [H]O[Sb]([O-])([O-])=O
Compound: stiborane
SMILES: [H][Sb]([H])([H])([H])[H]
Compound: but-2-enoyl-CoA
SMILES: CC=CC(=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: Cichoriin
SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (S)-mandelonitrile
SMILES: O[C@H](C#N)c1ccccc1
Compound: Cicutoxin
SMILES: CCC[C@@H](O)\C=C\C=C\C=C\C#CC#CCCCO
Compound: 2-benzothiophene
SMILES: c1ccc2cscc2c1
Compound: triuret
SMILES: NC(=O)NC(=O)NC(N)=O
Compound: tetrauret
SMILES: NC(=O)NC(=O)NC(=O)NC(N)=O
Compound: carbonothioic O,O-acid
SMILES: OC(O)=S
Compound: carbonothioic O,S-acid
SMILES: OC(S)=O
Compound: cidofovir anhydrous
SMILES: Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1
Compound: carbonodithioic O,S-acid
SMILES: OC(S)=S
Compound: carbonodithioic S,S-acid
SMILES: SC(S)=O
Compound: carbonotrithioic acid
SMILES: SC(S)=S
Compound: carbonotriselenoic acid
SMILES: [SeH]C([SeH])=[Se]
Compound: farnesoic acid
SMILES: CC(C)=CCCC(C)=CCCC(C)=CC(O)=O
Compound: cilastatin
SMILES: CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O
Compound: dodeca-2,6,10-trienoic acid
SMILES: [H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O
Compound: cilazapril
SMILES: C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3
Compound: mesaconate(2-)
SMILES: C\C(=C/C([O-])=O)C([O-])=O
Compound: cimetidine
SMILES: CN\C(NCCSCc1nc[nH]c1C)=N\C#N
Compound: (4R,5R)-dethiobiotin
SMILES: C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
Compound: perillic acid
SMILES: CC(=C)C1CCC(=CC1)C(O)=O
Compound: (+)-Nornicotine
SMILES: C1CN[C@H](C1)c1cccnc1
Compound: Cimicifugoside
SMILES: C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C
Compound: (4S,5R)-dethiobiotin
SMILES: C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O
Compound: imidazolidin-2-one
SMILES: O=C1NCCN1
Compound: perillyl-coenzyme A
SMILES: CC(=C)C1CCC(=CC1)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: (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid
SMILES: [H][C@@]1(C[C@H](O)C=N1)C(O)=O
Compound: Cimifugin
SMILES: COc1c2C[C@H](Oc2cc2oc(CO)cc(=O)c12)C(C)(C)O
Compound: 4-oxoproline
SMILES: OC(=O)C1CC(=O)CN1
Compound: L-3-oxoalanine
SMILES: [H]C(=O)[C@H](N)C(O)=O
Compound: Cinchonain 1a
SMILES: O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1
Compound: L-2-aminoadipic acid
SMILES: N[C@@H](CCCC(O)=O)C(O)=O
Compound: 2-aminoadipic acid
SMILES: NC(CCCC(O)=O)C(O)=O
Compound: D-2-aminoadipic acid
SMILES: N[C@H](CCCC(O)=O)C(O)=O
Compound: xylitol 5-phosphate(2-)
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Compound: (R,R)-2,2'-iminodipropanoic acid
SMILES: C[C@@H](N[C@H](C)C(O)=O)C(O)=O
Compound: meso-2,2'-iminodipropanoic acid
SMILES: C[C@@H](N[C@@H](C)C(O)=O)C(O)=O
Compound: (S,S)-2,2'-iminodipropanoic acid
SMILES: C[C@H](N[C@@H](C)C(O)=O)C(O)=O
Compound: cinchonidine
SMILES: [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12
Compound: 3-oxohexanoate
SMILES: CCCC(=O)CC([O-])=O
Compound: meso-2,2'-iminodipropanoate
SMILES: C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O
Compound: 3-hydroxy-5-oxohexanoic acid
SMILES: CC(=O)CC(O)CC(O)=O
Compound: O-acetyl-D-homoserine
SMILES: CC(=O)OCC[C@@H](N)C(O)=O
Compound: 3-hydroxyhexanoic acid
SMILES: CCCC(O)CC(O)=O
Compound: N-methyl-2-oxoglutaramic acid
SMILES: CNC(=O)CCC(=O)C(O)=O
Compound: p-menth-8-en-3-one
SMILES: CC1CCC(C(C)=C)C(=O)C1
Compound: (+)-cis-isopulegone
SMILES: C[C@@H]1CC[C@H](C(C)=C)C(=O)C1
Compound: (S)-3-hydroxyhexanoic acid
SMILES: CCC[C@H](O)CC(O)=O
Compound: Cinegalline
SMILES: COc1c(O)cc(cc1O)C(=O)O[C@H]1CCN2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1
Compound: 3-hydroxybutanoyl-CoA
SMILES: CC(O)CC(=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: 3-hydroxy-2-methylbutanoic acid
SMILES: CC(O)C(C)C(O)=O
Compound: (2S,3S)-3-hydroxy-2-methylbutanoic acid
SMILES: C[C@H](O)[C@H](C)C(O)=O
Compound: 3-hydroxybutyrate
SMILES: CC(O)CC([O-])=O
Compound: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
SMILES: NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(=O)N1
Compound: cinerin I
SMILES: C\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C
Compound: 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
SMILES: NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(O)=O)=N2
Compound: cinerin II
SMILES: COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C
Compound: 2-methylbutyric acid
SMILES: CCC(C)C(O)=O
Compound: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate
SMILES: NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C([O-])=O)C=N2)C(=O)N1
Compound: 2-methylacetoacetic acid
SMILES: CC(C(C)=O)C(O)=O
Compound: acrylate
SMILES: [O-]C(=O)C=C
Compound: 3-aminobutanoic acid
SMILES: NC(CC(=O)O)C
Compound: cis-glycoluril
SMILES: [H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2
Compound: 3-hydroxyisovaleric acid
SMILES: CC(C)(O)CC(O)=O
Compound: trans-glycoluril
SMILES: [H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2
Compound: 1-anthrol
SMILES: Oc1cccc2cc3ccccc3cc12
Compound: 2-anthrol
SMILES: Oc1ccc2cc3ccccc3cc2c1
Compound: (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene
SMILES: O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12
Compound: (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene
SMILES: O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12
Compound: 3-hydroxyoctanoic acid
SMILES: CCCCCC(O)CC(O)=O
Compound: (R)-3-hydroxyoctanoic acid
SMILES: CCCCC[C@@H](O)CC(O)=O
Compound: (S)-1-pyrroline-5-carboxylic acid
SMILES: OC(=O)[C@@H]1CCC=N1
Compound: (S)-3-hydroxyoctanoic acid
SMILES: CCCCC[C@H](O)CC(O)=O
Compound: (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene
SMILES: O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12
Compound: (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene
SMILES: O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12
Compound: 2-aminopteridin-4(1H)-one
SMILES: Nc1nc(=O)c2nccnc2[nH]1
Compound: 7-methyl-3-oxooctanoic acid
SMILES: CC(C)CCCC(=O)CC(O)=O
Compound: 7-methyloctanoic acid
SMILES: CC(C)CCCCCC(O)=O
Compound: Cinnamodial
SMILES: CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
Compound: thallium monochloride
SMILES: Cl[Tl]
Compound: dithallium
SMILES: [Tl]#[Tl]
Compound: 3-methylbut-2-enoic acid
SMILES: CC(C)=CC(O)=O
Compound: Cinnamoylcocaine
SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)\C=C\c1ccccc1)N2C
Compound: (S)-epichlorohydrin
SMILES: [H][C@@]1(CCl)CO1
Compound: Cinnavalininate
SMILES: Nc1c(C(O)=O)c2nc3c(cccc3oc2cc1=O)C(O)=O
Compound: 1,4-dibromobenzene
SMILES: Brc1ccc(Br)cc1
Compound: 1,3-dibromobenzene
SMILES: Brc1cccc(Br)c1
Compound: 1,2-dibromobenzene
SMILES: Brc1ccccc1Br
Compound: fumarate(1-)
SMILES: OC(=O)\C=C\C([O-])=O
Compound: hydrogen butenedioate
SMILES: [H]C(=C([H])C([O-])=O)C(O)=O
Compound: maleate(1-)
SMILES: OC(=O)\C=C/C([O-])=O
Compound: 3-oxodecanoic acid
SMILES: C(CCC(CC(=O)O)=O)CCCC
Compound: cinoxacin
SMILES: CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12
Compound: fumarylacetic acid
SMILES: OC(=O)CC(=O)\C=C\C(O)=O
Compound: fumarylacetate
SMILES: [O-]C(=O)CC(=O)\C=C\C([O-])=O
Compound: trans-2-dodecenoic acid
SMILES: C(CCCCCCCC)/C=C/C(=O)O
Compound: silanol
SMILES: [H][Si]([H])([H])O
Compound: disilanol
SMILES: [H][Si]([H])([H])[Si]([H])([H])O
Compound: 2H-arsole
SMILES: C1C=CC=[As]1
Compound: 3H-arsole
SMILES: C1C=C[As]=C1
Compound: cirsilineol
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Compound: tetrahydridosulfur
SMILES: [H]S([H])([H])[H]
Compound: trihydridoiodine
SMILES: [H]I([H])[H]
Compound: dihydridotin
SMILES: [H][Sn][H]
Compound: lead tetrafluoride
SMILES: F[Pb](F)(F)F
Compound: lead nitrate
SMILES: [O-][N+](=O)O[Pb]O[N+]([O-])=O
Compound: hexafluoroplumbate(2-)
SMILES: F[Pb--](F)(F)(F)(F)F
Compound: hexafluorosilicate(2-)
SMILES: F[Si--](F)(F)(F)(F)F
Compound: cirsiliol
SMILES: COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Compound: lead hexafluorosilicate
SMILES: [Pb++].F[Si--](F)(F)(F)(F)F
Compound: nonaplumbide(4-)
SMILES: [Pb]123[Pb]45[Pb]67[Pb]11[Pb-]228[Pb]9%10[Pb-]342[Pb-]569[Pb-]718%10
Compound: triphenylbismuthane oxide
SMILES: O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: bismuthorane
SMILES: [H][Bi]([H])([H])([H])[H]
Compound: dichloro(triphenyl)bismuthorane
SMILES: Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
Compound: cisapride
SMILES: CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC
Compound: cis-3-dodecenoic acid
SMILES: CCCCCCCC\C=C/CC(O)=O
Compound: L-pinitol
SMILES: CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: cisatracurium besylate
SMILES: [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
Compound: cis,cis-dodeca-3,6-dienoic acid
SMILES: CCCCC\C=C/C\C=C/CC(O)=O
Compound: (2-trans,6-cis)-dodeca-2,6-dienoic acid
SMILES: CCCCC\C=C/CC\C=C\C(O)=O
Compound: tetraoxorhenate(2-)
SMILES: [O-][Re]([O-])(=O)=O
Compound: (E)-3-methylglutaconic acid
SMILES: C\C(CC(O)=O)=C/C(O)=O
Compound: 3-hydroxypalmitic acid
SMILES: CCCCCCCCCCCCCC(O)CC(O)=O
Compound: (S)-3-hydroxypalmitic acid
SMILES: CCCCCCCCCCCCC[C@H](O)CC(O)=O
Compound: 3-oxopalmitic acid
SMILES: CCCCCCCCCCCCCC(=O)CC(O)=O
Compound: (E)-hexadec-2-enoic acid
SMILES: CCCCCCCCCCCCC\C=C\C(O)=O
Compound: dizinc
SMILES: [Zn]=[Zn]
Compound: phytanate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
Compound: 2-hydroxyphytanic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O
Compound: 3-oxopimelic acid
SMILES: OC(=O)CCCC(=O)CC(O)=O
Compound: hept-2-enedioic acid
SMILES: [H]C(CCCC(O)=O)=CC(O)=O
Compound: hexanitratocerate(2-)
SMILES: O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10
Compound: 3-oxotetradecanoic acid
SMILES: CCCCCCCCCCCC(=O)CC(O)=O
Compound: trans-2-tetradecenoic acid
SMILES: CCCCCCCCCCC\C=C\C(O)=O
Compound: cis-11-tetradecenoic acid
SMILES: CC\C=C/CCCCCCCCCC(O)=O
Compound: trans-11-tetradecenoic acid
SMILES: CC\C=C\CCCCCCCCCC(O)=O
Compound: (1-hydroxycyclohexyl)acetic acid
SMILES: OC(=O)CC1(O)CCCCC1
Compound: cyclohexylacetic acid
SMILES: OC(=O)CC1CCCCC1
Compound: heptanoyl-CoA
SMILES: CCCCCCC(=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: gadolinium(2+)
SMILES: [Gd++]
Compound: (3R)-3-isopropenyl-6-oxoheptanoic acid
SMILES: CC(=C)[C@H](CCC(C)=O)CC(O)=O
Compound: gadolinium trichloride
SMILES: Cl[Gd](Cl)Cl
Compound: gadolinium(3+) perchlorate
SMILES: O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O
Compound: (3S)-3-isopropenyl-6-oxoheptanoic acid
SMILES: CC(=C)[C@@H](CCC(C)=O)CC(O)=O
Compound: gadolinium(4+)
SMILES: [Gd+4]
Compound: (E,E)-piperic acid
SMILES: OC(=O)\C=C\C=C\c1ccc2OCOc2c1
Compound: 2-oxopent-4-enoic acid
SMILES: OC(=O)C(=O)CC=C
Compound: 2-hydroxypenta-2,4-dienoate
SMILES: [H]C(C=C)=C(O)C([O-])=O
Compound: clarithromycin
SMILES: [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
Compound: benzo[g]pteridine
SMILES: c1ccc2nc3ncncc3nc2c1
Compound: penta-2,4-dienoate
SMILES: [H]C(C=C)=CC([O-])=O
Compound: 7,8-dimethylisoalloxazine
SMILES: Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C
Compound: alloxazine
SMILES: O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1
Compound: isoalloxazine
SMILES: O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1
Compound: (E)-penta-2,4-dienoic acid
SMILES: OC(=O)\C=C\C=C
Compound: gadodiamide
SMILES: CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7
Compound: Clavamycin A
SMILES: NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: cleistanthin A
SMILES: CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](O)[C@H]1OC
Compound: (S)-3-hydroxydecanoic acid
SMILES: CCCCCCC[C@H](O)CC(O)=O
Compound: tetraphosphorus hexaoxide
SMILES: o1p2op3op1op(o2)o3
Compound: (S)-3-hydroxyisobutyric acid
SMILES: C[C@@H](CO)C(O)=O
Compound: (S)-3-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCC[C@H](O)CC(O)=O
Compound: 2-oxocyclohexanecarboxylic acid
SMILES: OC(=O)C1CCCCC1=O
Compound: tetraphosphorus decaoxide
SMILES: O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3
Compound: 2-hydroxycyclohexanecarboxylic acid
SMILES: OC1CCCCC1C(O)=O
Compound: 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid
SMILES: CC(=C)C1CCC(C(O)C1)C(O)=O
Compound: clemastine
SMILES: [H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
Compound: nitrogen trichloride
SMILES: ClN(Cl)Cl
Compound: chlorodifluoroamine
SMILES: FN(F)Cl
Compound: hexabromobismuthate(3-)
SMILES: Br[Bi-3](Br)(Br)(Br)(Br)Br
Compound: aurantio-obtusin
SMILES: COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O
Compound: H3HP-DO3A
SMILES: CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Compound: HP-DO3A(3-)
SMILES: CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: clemastine fumarate
SMILES: OC(=O)\C=C\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
Compound: 1,4,7,10-tetraazacyclododecane
SMILES: C1CNCCNCCNCCN1
Compound: podorhizol
SMILES: [H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1
Compound: cleomiscosin A
SMILES: [H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO)c1ccc(O)c(OC)c1
Compound: 1,4,8,11-tetraazacyclotetradecane
SMILES: C1CNCCNCCCNCCNC1
Compound: (1,4,8,11-tetraazacyclotetradecane)copper(2+)
SMILES: [Cu++].C1CNCCNCCCNCCNC1
Compound: 1,4,7-triazonane
SMILES: C1CNCCNCCN1
Compound: Clerodendrin A
SMILES: CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)(C3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Compound: alpha-amanitin
SMILES: [H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2
Compound: scillirosidin
SMILES: [H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1
Compound: 1,4,7-trithionane
SMILES: C1CSCCSCCS1
Compound: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside
SMILES: CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 12-hydroxyjasmonic acid
SMILES: OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Compound: L-galactonic acid
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: clidinium
SMILES: C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1
Compound: 1,4,7,10-tetrathiacyclododecane
SMILES: C1CSCCSCCSCCS1
Compound: 3-isopropenylpimeloyl-CoA
SMILES: CC(=C)C(CCCC(O)=O)CC(=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: clidinium bromide
SMILES: [Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1
Compound: 3-oxoadipic acid
SMILES: OC(=O)CCC(=O)CC(O)=O
Compound: 1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane
SMILES: C1CPCCPCCOCCPCCPCCO1
Compound: benzo-15-crown-5
SMILES: C1COCCOc2ccccc2OCCOCCO1
Compound: meso-tetrakis(N-methyl-4-pyridyl)porphine(4+)
SMILES: C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2
Compound: 2-dehydro-3-deoxy-L-fuconate
SMILES: C[C@H](O)[C@@H](O)CC(=O)C([O-])=O
Compound: clindamycin
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2-methoxyestrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: phenanthrene-1,2-diol
SMILES: Oc1ccc2c(ccc3ccccc23)c1O
Compound: 9,10-phenanthroquinone
SMILES: O=C1C(=O)c2ccccc2-c2ccccc12
Compound: 1-phenanthryl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1cccc2c1ccc1ccccc21
Compound: 2-phenanthryl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1
Compound: 3-phenanthryl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1
Compound: clindamycin phosphate
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 4-phenanthryl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1cccc2ccc3ccccc3c12
Compound: 9-phenanthryl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1cc2ccccc2c2ccccc12
Compound: ADP-D-ribose 2'-phosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: 3,4-dihydrophenanthrene-3,4-diol
SMILES: OC1C=Cc2ccc3ccccc3c2C1O
Compound: (3R,4S)-3,4-dihydrophenanthrene-3,4-diol
SMILES: O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O
Compound: (3S,4S)-3,4-dihydrophenanthrene-3,4-diol
SMILES: O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O
Compound: (3R,4R)-3,4-dihydrophenanthrene-3,4-diol
SMILES: O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O
Compound: 9,10-dihydrophenanthrene-9,10-diol
SMILES: OC1C(O)c2ccccc2-c2ccccc12
Compound: clitidine 5'-phosphate
SMILES: [C@@H]1(N2C=C(C(=N)C=C2)C(O)=O)O[C@H](COP(O)(O)=O)[C@H]([C@H]1O)O
Compound: cis-9,10-dihydrophenanthrene-9,10-diol
SMILES: O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12
Compound: (1S,2S)-1,2-dihydrophenanthrene-1,2-diol
SMILES: O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O
Compound: (1R,2R)-1,2-dihydrophenanthrene-1,2-diol
SMILES: O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O
Compound: 1,2-dihydrophenanthrene-1,2-diol
SMILES: OC1C=Cc2c(ccc3ccccc23)C1O
Compound: (1R,2S)-1,2-dihydrophenanthrene-1,2-diol
SMILES: O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O
Compound: (1S,2R)-1,2-dihydrophenanthrene-1,2-diol
SMILES: O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O
Compound: 1,4,5,8-tetrahydroxyanthraquinone
SMILES: Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Compound: Clivoline
SMILES: C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O
Compound: D-galactopyranose 1-phosphate
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2-hydroxyanthraquinone
SMILES: Oc1ccc2C(=O)c3ccccc3C(=O)c2c1
Compound: anthrapurpurin
SMILES: Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1
Compound: quinizarin
SMILES: Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12
Compound: flavopurpurin
SMILES: Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1
Compound: clofazimine
SMILES: CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1
Compound: 1,4,5-trihydroxyanthraquinone
SMILES: Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12
Compound: 1,4,6-trihydroxyanthraquinone
SMILES: Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1
Compound: D-xylose 5-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O
Compound: 1D-myo-inositol 5-phosphate
SMILES: O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: quinalizarin
SMILES: Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
Compound: 1,2,5,6-tetrahydroxyanthraquinone
SMILES: Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O
Compound: anthracene blue SWR
SMILES: Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O
Compound: clofibrate
SMILES: CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
Compound: rufigallol
SMILES: Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O
Compound: anthrarufin
SMILES: Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12
Compound: xanthopurpurin
SMILES: Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
Compound: isoanthraflavin
SMILES: Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1
Compound: anthrarobin
SMILES: Oc1ccc2c(O)c3ccccc3cc2c1O
Compound: clomazone
SMILES: C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O
Compound: anthralin
SMILES: Oc1cccc2Cc3cccc(O)c3C(=O)c12
Compound: 5H-benzocycloheptene
SMILES: C1C=CC=Cc2ccccc12
Compound: D-fructofuranose 1-phosphate
SMILES: OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: D-fructopyranose 1-phosphate
SMILES: O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 7H-benzocycloheptene
SMILES: C1C=Cc2ccccc2C=C1
Compound: cyclohepta-1,3,5-triene
SMILES: C1C=CC=CC=C1
Compound: clomiphene
SMILES: CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1
Compound: (1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILES: [H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]
Compound: (1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILES: [H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1
Compound: (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
SMILES: [H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1
Compound: O-phospho-L-threonine
SMILES: C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O
Compound: tigliane
SMILES: C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]
Compound: clomiphene citrate
SMILES: [H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1
Compound: D-mannarate(2-)
SMILES: [H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O
Compound: L-mannarate(2-)
SMILES: [H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O
Compound: phorbol 13-acetate 12-myristate
SMILES: C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]
Compound: D-arabinarate(2-)
SMILES: [H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O
Compound: L-arabinarate(2-)
SMILES: [H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O
Compound: D-altrarate(2-)
SMILES: O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O
Compound: L-altrarate(2-)
SMILES: O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O
Compound: phenyl phosphate
SMILES: OP(O)(=O)Oc1ccccc1
Compound: clomipramine hydrochloride
SMILES: Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Compound: sphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: 1-hydroxy-3-methoxyacetone
SMILES: COCC(=O)CO
Compound: 1-ethoxy-3-hydroxyacetone
SMILES: C(O)C(COCC)=O
Compound: 1-hydroxy-3-propoxyacetone
SMILES: CCCOCC(=O)CO
Compound: O-(alpha-D-mannosyl)-L-serine
SMILES: O(C[C@@H](C(=O)O)N)[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
Compound: O-(alpha-D-mannosyl)-L-threonine
SMILES: [C@H]1([C@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)O[C@@H]([C@@H](C(O)=O)N)C
Compound: clonazepam
SMILES: [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
Compound: CTP(4-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: 5-(beta-D-galactosyloxy)-L-lysine
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(CC[C@@H](C(=O)O)N)CN)O)O)O)CO
Compound: GTP(4-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: S-beta-D-glucosyl-L-cysteine
SMILES: N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: dTTP(4-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Compound: (+)-abscisate
SMILES: CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O
Compound: clonidine (imino form)
SMILES: Clc1cccc(Cl)c1N=C1NCCN1
Compound: allarate(2-)
SMILES: O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O
Compound: (2R)-DIMBOA glucoside
SMILES: COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1
Compound: thiamine(1+) monophosphate(1-)
SMILES: Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1
Compound: thiamine(1+) monophosphate(2-)
SMILES: Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1
Compound: Clonidine hydrochloride
SMILES: Cl.C1=CC=C(C(=C1Cl)N=C2NCCN2)Cl
Compound: trisodium phosphate
SMILES: [Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
Compound: sodium dihydrogenphosphate
SMILES: [Na+].OP(O)([O-])=O
Compound: clopidogrel sulfate
SMILES: [H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Compound: ep-atta(4-)
SMILES: [O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21
Compound: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine
SMILES: CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Compound: quinacrine mustard
SMILES: COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1
Compound: (S)-quinacrine
SMILES: CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Compound: bis(2-chloroethyl)amine
SMILES: ClCCNCCCl
Compound: cloransulam-methyl
SMILES: C1(C(OC)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl
Compound: (-)-viburnitol
SMILES: O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: cis-octadec-9-ene
SMILES: CCCCCCCC\C=C/CCCCCCCC
Compound: octadec-9-ene
SMILES: [H]C(CCCCCCCC)=C([H])CCCCCCCC
Compound: trans-octadec-9-ene
SMILES: CCCCCCCC\C=C\CCCCCCCC
Compound: clorazepic acid
SMILES: OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Compound: cyclohexa-1,3-diene
SMILES: C1CC=CC=C1
Compound: cyclohexa-1,4-diene
SMILES: C1C=CCC=C1
Compound: cyclohexa-1,2-diene
SMILES: C1CC=C=CC1
Compound: 1-heptyl-2-octylcyclopentane
SMILES: CCCCCCCCC1CCCC1CCCCCCC
Compound: aldehydo-L-galactose
SMILES: [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
Compound: L-galactopyranose
SMILES: OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dipotassium clorazepate
SMILES: [OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O