MonarchInit/C3PO huggingface dataset:
Compound: beta-L-galactose
SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 7alpha,25-dihydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O
Compound: aldehydo-L-glucose
SMILES: [H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
Compound: L-glucopyranose
SMILES: OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O
Compound: desmosine
SMILES: N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O
Compound: clorgyline
SMILES: CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Compound: alpha-L-glucose
SMILES: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: beta-L-glucose
SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: clotrimazole
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Compound: (24S)-7alpha,24-dihydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
SMILES: [H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid
SMILES: O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: xanthone
SMILES: O=c1c2ccccc2oc2ccccc12
Compound: luteolinidin chloride
SMILES: [Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1
Compound: D-erythronic acid
SMILES: OC[C@@H](O)[C@@H](O)C(O)=O
Compound: methyl beta-D-mannoside
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: methyl D-glucoside
SMILES: COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: oleanolic acid 3-O-beta-D-glucosiduronic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: oleanolic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: clozapine
SMILES: N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C
Compound: methanopterin
SMILES: C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C
Compound: cyanidin 3-O-beta-D-galactoside chloride
SMILES: [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: sarmentogenin
SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
Compound: 5'-acetylphosphoadenosine
SMILES: CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Clusianose
SMILES: OC[C@@H](O)[C@@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: ajmalan
SMILES: [H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]
Compound: 17-O-acetylajmaline
SMILES: [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]
Compound: aldehydo-D-mannose
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: L-mannopyranose
SMILES: OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-L-mannose
SMILES: OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: Cnicin
SMILES: C\C1=C/CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO
Compound: alpha-L-mannose
SMILES: OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: aldehydo-L-mannose
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
Compound: alpha-D-allose
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-gulose
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-gulose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: aldehydo-D-gulose
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
Compound: aldehydo-L-gulose
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
Compound: L-gulopyranose
SMILES: OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: beta-L-gulose
SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (E)-4-nitrostilbene
SMILES: [O-][N+](=O)c1ccc(cc1)\C=C\c1ccccc1
Compound: O-phosphoserine
SMILES: NC(COP(O)(O)=O)C(O)=O
Compound: O-phospho-D-serine
SMILES: N[C@H](COP(O)(O)=O)C(O)=O
Compound: D-fructopyranose
SMILES: OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
Compound: L-fructopyranose
SMILES: OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-fructopyranose
SMILES: OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-fructofuranose
SMILES: OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
Compound: D-fructofuranose
SMILES: OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
Compound: keto-L-fructose
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO
Compound: L-fructofuranose
SMILES: OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O
Compound: alpha-L-fructofuranose
SMILES: OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
Compound: alpha-L-fructopyranose
SMILES: OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O
Compound: beta-L-fructopyranose
SMILES: OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O
Compound: D-fructofuranose 1,6-bisphosphate
SMILES: O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
Compound: 5-phospho-beta-D-ribosylamine
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N)O)O)COP(O)(=O)O
Compound: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: beta-L-allose
SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: L-allopyranose
SMILES: OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: alpha-L-allose
SMILES: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: aldehydo-L-allose
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
Compound: pseudooxynicotine
SMILES: CNCCCC(=O)c1cccnc1
Compound: 6-hydroxypseudooxynicotine
SMILES: CNCCCC(=O)c1ccc(O)nc1
Compound: 4-(methylamino)butyric acid
SMILES: CNCCCC(O)=O
Compound: disulfur dinitride
SMILES: S1N=S=N1
Compound: iodoform
SMILES: [H]C(I)(I)I
Compound: hydridoborate(2-)
SMILES: [B--][H]
Compound: azinic acid
SMILES: [H][N+]([H])(O)[O-]
Compound: azonic acid
SMILES: [H][N+](O)(O)[O-]
Compound: tungsten hexachloride
SMILES: Cl[W](Cl)(Cl)(Cl)(Cl)Cl
Compound: nonaoxidotrimolybdenum
SMILES: O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1
Compound: cyclo-nonaoxidotrimolybdate(2-)
SMILES: [O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1
Compound: cyclo-nonaoxidotrimolybdate(1-)
SMILES: [O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1
Compound: cimigenol
SMILES: [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2
Compound: cycloartane
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C
Compound: cimicifoetiside A
SMILES: [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2
Compound: cimicifoetiside B
SMILES: [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2
Compound: O(4)-phospho-L-tyrosine
SMILES: N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Compound: nonaoxidotritungsten
SMILES: O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1
Compound: cyclo-nonaoxidotritungstate(2-)
SMILES: [O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1
Compound: cyclo-nonaoxidotritungstate(1-)
SMILES: [O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1
Compound: hexachlorotungstate(1-)
SMILES: Cl[W-](Cl)(Cl)(Cl)(Cl)Cl
Compound: hexachlorotungstate(2-)
SMILES: Cl[W--](Cl)(Cl)(Cl)(Cl)Cl
Compound: penicillanic acid
SMILES: [H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2
Compound: L-tryptophan polyoxin C
SMILES: [H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: trans-dec-3-enoic acid
SMILES: CCCCCC\C=C\CC(O)=O
Compound: D-threo-L-galacto-octose
SMILES: [H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O
Compound: cyclooctyne
SMILES: C1CCCC#CCC1
Compound: cyclononyne
SMILES: C1CCCC#CCCC1
Compound: cyclodecyne
SMILES: C1CCCCC#CCCC1
Compound: cycloundecyne
SMILES: C1CCCCC#CCCCC1
Compound: cyclododecyne
SMILES: C1CCCCCC#CCCCC1
Compound: buta-1,3-diyne
SMILES: C#CC#C
Compound: hexa-1,5-diyne
SMILES: C#CCCC#C
Compound: dodeca-2,10-diyne
SMILES: CC#CCCCCCCC#CC
Compound: deca-1,9-diyne
SMILES: C#CCCCCCCC#C
Compound: 3-chloro-p-toluidine
SMILES: Cc1ccc(N)cc1Cl
Compound: p-toluidine
SMILES: Cc1ccc(N)cc1
Compound: benzenesulfinamidine
SMILES: NS(=N)c1ccccc1
Compound: benzonitrile oxide
SMILES: [O-][N+]#Cc1ccccc1
Compound: N,N',P,P-tetraphenylphosphinimidic amide
SMILES: N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1
Compound: diphenylphosphinic acid
SMILES: OP(=O)(c1ccccc1)c1ccccc1
Compound: P,P-diphenylphosphinimidic amide
SMILES: NP(=N)(c1ccccc1)c1ccccc1
Compound: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC
Compound: 2-naphthylacetic acid
SMILES: OC(=O)Cc1ccc2ccccc2c1
Compound: 5-chloroindole-3-acetic acid
SMILES: OC(=O)Cc1c[nH]c2ccc(Cl)cc12
Compound: 7-chloroindole-3-acetic acid
SMILES: OC(=O)Cc1c[nH]c2c(Cl)cccc12
Compound: imidazo[1,2-a]pyrazine
SMILES: c1cn2ccnc2cn1
Compound: decavanadate(6-)
SMILES: [O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202
Compound: trivanadate(5-)
SMILES: [O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O
Compound: hexacarbonylvanadate(1-)
SMILES: [O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Compound: hexacarbonylvanadium
SMILES: [O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Compound: aluminium tristearate
SMILES: [Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Compound: octan-2-ol
SMILES: CCCCCCC(C)O
Compound: (2S)-octan-2-ol
SMILES: CCCCCC[C@H](C)O
Compound: (2R)-octan-2-ol
SMILES: CCCCCC[C@@H](C)O
Compound: (2S)-octane-1,2-diol
SMILES: CCCCCC[C@H](O)CO
Compound: (2R)-octane-1,2-diol
SMILES: CCCCCC[C@@H](O)CO
Compound: 1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: OC1Cc2ccccc2CC1O
Compound: cis-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: O[C@H]1Cc2ccccc2C[C@H]1O
Compound: (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: O[C@H]1Cc2ccccc2C[C@@H]1O
Compound: (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES: O[C@@H]1Cc2ccccc2C[C@H]1O
Compound: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
SMILES: O[C@H]1C=CC=C[C@]1(O)C(O)=O
Compound: (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
SMILES: O[C@@H]1C=CC=C[C@@]1(O)C(O)=O
Compound: cobalt-precorrin-6B
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C
Compound: cycloocta-1,3,5-triene
SMILES: C1C\C=C/C=C\C=C/1
Compound: cycloocta-1,3,6-triene
SMILES: C1\C=C/C\C=C/C=C\1
Compound: 5alpha-androst-16-en-3-one
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2
Compound: cobalt-precorrin-2
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O
Compound: (R)-nadifloxacin
SMILES: C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Compound: (S)-nadifloxacin
SMILES: C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Compound: cobalt-precorrin-3
SMILES: CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)=C(CCC(O)=O)C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
Compound: indane
SMILES: C1Cc2ccccc2C1
Compound: 5beta-cyprinol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO
Compound: fluoran
SMILES: O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12
Compound: 3-O-methylfluorescein 6-phosphate
SMILES: COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1
Compound: fluorescein 5-isothiocyanate
SMILES: Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1
Compound: cobalt-precorrin-4
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O
Compound: arbekacin
SMILES: 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: astromicin
SMILES: [H][C@]1(CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1)[C@H](C)N
Compound: atazanavir
SMILES: 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: androst-16-ene
SMILES: [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]
Compound: 5alpha-androst-16-ene
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CC2
Compound: fluorescein 6-isothiocyanate
SMILES: Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1
Compound: cobalt-precorrin-5
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O
Compound: 10H-phenothiazine
SMILES: N1c2ccccc2Sc2ccccc12
Compound: 4aH-phenothiazine
SMILES: S1C2C=CC=CC2=Nc2ccccc12
Compound: 1H-phenothiazine
SMILES: C1C=CC=C2Sc3ccccc3N=C12
Compound: 3H-phenothiazine
SMILES: C1C=CC2=Nc3ccccc3SC2=C1
Compound: bethanidine
SMILES: CN\C(NCc1ccccc1)=N/C
Compound: cobalt-precorrin-6A
SMILES: C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O
Compound: clopidogrel
SMILES: COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Compound: dibekacin
SMILES: NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O
Compound: dopamine 3-O-sulfate
SMILES: OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O
Compound: cobalt-precorrin-8
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O
Compound: cobamide
SMILES: [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
Compound: 2H-pyran-2-one
SMILES: O=c1cccco1
Compound: 4H-pyran-4-one
SMILES: O=c1ccocc1
Compound: 17beta-hydroxy-17-methylestra-4,9,11-trien-3-one
SMILES: [H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O
Compound: Cy3-bifunctional dye zwitterion
SMILES: [H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: 1,1'-diethyl-2,2'-cyanine iodide
SMILES: [I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: 1,1'-diethyl-2,2'-cyanine
SMILES: [H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide
SMILES: [I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C
Compound: glycolithocholic acid
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: dithiosalicylic acid
SMILES: Oc1ccccc1C(S)=S
Compound: (+)-O-Methylthalicberine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34
Compound: (E)-1,1'-diethyl-2,2'-cyanine
SMILES: CCN1C(\C=Cc2ccccc12)=C\c1ccc2ccccc2[n+]1CC
Compound: 1,1'-diethyl-2,2'-cyanine chloride
SMILES: [Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: 1,1'-diethyl-2,2'-cyanine bromide
SMILES: [Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: 4-(4-dimethylaminostyryl)-1-ethylpyridinium
SMILES: [H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C
Compound: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide
SMILES: [I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C
Compound: 2-(4-dimethylaminostyryl)-1-ethylpyridinium
SMILES: [H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C
Compound: 3'',6'-di-N-acetylkanamycin A
SMILES: CC(=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](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: apazone
SMILES: CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C
Compound: 1,2,4-benzotriazine
SMILES: c1ccc2nncnc2c1
Compound: Cochlearine
SMILES: CN1C2CCC1C[C@H](C2)OC(=O)c1cccc(O)c1
Compound: cyanin chloride
SMILES: [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-sulfolactic acid
SMILES: OC(CS(O)(=O)=O)C(O)=O
Compound: 1,3,5-triazinane
SMILES: C1NCNCN1
Compound: cyanuric acid
SMILES: Oc1nc(O)nc(O)n1
Compound: L-mannitol
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
Compound: Cy5-bifunctional dye
SMILES: [H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O
Compound: Codonocarpine
SMILES: COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2
Compound: 1,2,3-triazinane
SMILES: C1CNNNC1
Compound: 1,2,4-triazinane
SMILES: C1CNNCN1
Compound: cyamelide
SMILES: N=c1oc(=N)oc(=N)o1
Compound: 1,3,5-trioxane
SMILES: C1OCOCO1
Compound: Cy3-monofunctional dye(1-)
SMILES: [H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: Cy3-bifunctional dye(1-)
SMILES: [H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: Cy5-monofunctional dye(1-)
SMILES: [H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: alpha-hydroxyglycine
SMILES: NC(O)C(O)=O
Compound: N-hydroxyglycine
SMILES: ONCC(O)=O
Compound: Codonopsine
SMILES: COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)N1C
Compound: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione
SMILES: O=c1nc2[nH]c(=O)nc3[nH]c(=O)[nH]c(n1)n23
Compound: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione
SMILES: O=c1nc2[nH]c(=O)nc3[nH]c(=O)nc([nH]1)n23
Compound: tri-s-triazine
SMILES: c1nc2ncnc3ncnc(n1)n23
Compound: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol
SMILES: Oc1nc2nc(O)nc3nc(O)nc(n1)n23
Compound: melem
SMILES: Nc1nc2nc(N)nc3nc(N)nc(n1)n23
Compound: 1,2,4-triazine
SMILES: c1cnncn1
Compound: 1,2,3-triazine
SMILES: c1cnnnc1
Compound: Coelogin
SMILES: COc1c(O)c2COc3cc(O)cc4CCc(c1OC)c2-c34
Compound: 2-(methylthio)-1,3,5-triazine
SMILES: CSc1ncncn1
Compound: propazine
SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1
Compound: cyanazine
SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
Compound: 1,3,5-triazine-2,4-diamine
SMILES: Nc1ncnc(N)n1
Compound: methometon
SMILES: COCCCNc1nc(NCCCOC)nc(OC)n1
Compound: 2-chloro-1,3,5-triazine
SMILES: Clc1ncncn1
Compound: (1,4,8,11-tetraazacyclotetradecane)nickel(2+)
SMILES: [Ni++].C1CNCCNCCCNCCNC1
Compound: 1,3-dithiolane
SMILES: C1CSCS1
Compound: 2-benzofuran-1(3H)-one
SMILES: O=C1OCc2ccccc12
Compound: diginatigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Compound: benzenesulfinate
SMILES: [O-]S(=O)c1ccccc1
Compound: (7R)-salutaridinol
SMILES: COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O
Compound: gitoxigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Compound: trans-4-carboxymethylenebut-2-en-4-olide
SMILES: OC(=O)\C=C1OC(=O)C=C/1
Compound: azetidine-2-carboxylic acid
SMILES: OC(=O)C1CCN1
Compound: (R)-azetidine-2-carboxylic acid
SMILES: [H][C@@]1(CCN1)C(O)=O
Compound: (R,R,R)-nicotianamine
SMILES: N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O
Compound: (R,S,S)-nicotianamine
SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O
Compound: (S,R,R)-nicotianamine
SMILES: N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O
Compound: but-2-en-4-olide
SMILES: O=C1OCC=C1
Compound: brassinin
SMILES: CSC(=S)NCc1c[nH]c2ccccc12
Compound: Coleone A
SMILES: CC(C)C1=C(O)C(=O)c2c(C)c3c(OC(O)[C@]3(C)CC=C)c(O)c2C1=O
Compound: but-3-en-4-olide
SMILES: O=C1CC=CO1
Compound: 2-chloro-4-carboxymethylenebut-2-en-1,4-olide
SMILES: [H]C(C(O)=O)=C1OC(=O)C(Cl)=C1
Compound: but-2-enedial
SMILES: [H]C(=O)C([H])=C([H])C([H])=O
Compound: malealdehyde
SMILES: [H]C(=O)\C=C/C([H])=O
Compound: brussalexin A
SMILES: C=CCNC(=O)SCc1c[nH]c2ccccc12
Compound: naphthalene-2,3-diol
SMILES: Oc1cc2ccccc2cc1O
Compound: 8-methylnaphthalene-1,2-diol
SMILES: Cc1cccc2ccc(O)c(O)c12
Compound: (1-naphthyl)methanol
SMILES: OCc1cccc2ccccc12
Compound: (1S,2R)-1,2-dihydronaphthalene-1,2-diol
SMILES: O[C@@H]1C=Cc2ccccc2[C@@H]1O
Compound: (1R,2R)-1,2-dihydronaphthalene-1,2-diol
SMILES: O[C@@H]1C=Cc2ccccc2[C@H]1O
Compound: 1,2-dihydronaphthalene
SMILES: C1Cc2ccccc2C=C1
Compound: 1,4-dihydronaphthalene
SMILES: C1C=CCc2ccccc12
Compound: 4a,8a-dihydronaphthalene
SMILES: C1=CC2C=CC=CC2C=C1
Compound: cis-4a,8a-dihydronaphthalene
SMILES: [H][C@@]12C=CC=C[C@]1([H])C=CC=C2
Compound: trans-4a,8a-dihydronaphthalene
SMILES: [H][C@@]12C=CC=C[C@@]1([H])C=CC=C2
Compound: cannogenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O
Compound: enterobactin(6-)
SMILES: [O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]
Compound: ferrienterobactin
SMILES: [H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14
Compound: (-)-11-hydroxy-9,10-dihydrojasmonic acid
SMILES: CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O
Compound: (R,R,R)-avenic acid A
SMILES: OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O
Compound: (S,S,S)-avenic acid A
SMILES: OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O
Compound: avenic acid B
SMILES: OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O
Compound: 3-hydroxymugineic acid
SMILES: O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O
Compound: 3-epi-3-hydroxy-2'-deoxymugineic acid
SMILES: O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O
Compound: 3''-deamino-3''-oxonicotianamine
SMILES: OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O
Compound: physcion
SMILES: C12=C(C=C(C=C2C(C=3C=C(C=C(C3C1=O)O)OC)=O)C)O
Compound: strophanthidin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1
Compound: picolinate
SMILES: [O-]C(=O)c1ccccn1
Compound: isonicotinate
SMILES: C(=O)(C=1C=CN=CC1)[O-]
Compound: 5-fluorocytidine
SMILES: Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: chlorophyll d
SMILES: [H]C(=O)c1c(C)c2\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\C(=C/c1n2[Mg]n43)\C(C)=C5CC
Compound: astilbin
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: chlorophyll c1
SMILES: CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\C=C5/N=C(C(\C=C\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\2)n6[Mg]n34
Compound: chlorophyll c2
SMILES: COC(=O)C1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C=C)c(C)c6\C=C7/N=C(C(\C=C\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\C(C)=C4C=C
Compound: chlorophyllide b
SMILES: C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C
Compound: potassium bromate
SMILES: [K+].[O-]Br(=O)=O
Compound: methapyrilene hydrochloride
SMILES: Cl.CN(C)CCN(Cc1cccs1)c1ccccn1
Compound: monuron
SMILES: CN(C)C(=O)Nc1ccc(Cl)cc1
Compound: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
SMILES: Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O
Compound: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)
SMILES: Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O
Compound: isophthalonitrile
SMILES: N#Cc1cccc(c1)C#N
Compound: naphthionic acid
SMILES: Nc1ccc(c2ccccc12)S(O)(=O)=O
Compound: fumonisin B1
SMILES: CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C
Compound: diamantane
SMILES: C1C2CC3C4CC5CC(C14)C(C2)C3C5
Compound: fumonisin B2
SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: 1,2-dithiolane
SMILES: C1CSSC1
Compound: macrophomic acid
SMILES: COc1cc(cc(C)c1C(C)=O)C(O)=O
Compound: macrophomate
SMILES: COc1cc(cc(C)c1C(C)=O)C([O-])=O
Compound: solanapyrone A
SMILES: [H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]
Compound: solanapyrone B
SMILES: [H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1
Compound: prosolanapyrone I
SMILES: COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1C
Compound: prosolanapyrone II
SMILES: COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1CO
Compound: solanapyrone C
SMILES: [H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]
Compound: solanapyrone D
SMILES: [H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]
Compound: solanapyrone E
SMILES: [H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1
Compound: bipindogenin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1
Compound: (R)-2-methoxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCC[C@@H](OC)C(O)=O
Compound: methyl (R)-3-hydroxypalmitate
SMILES: CCCCCCCCCCCCC[C@@H](O)CC(=O)OC
Compound: methyl (S)-3-hydroxypalmitate
SMILES: CCCCCCCCCCCCC[C@H](O)CC(=O)OC
Compound: (R)-3-hydroxypalmitic acid
SMILES: CCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: scillarenin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1
Compound: (1S,4R)-1-hydroxylimonen-2-one
SMILES: CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1
Compound: Colubrin
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]5[C@]6(C[C@@]43CO6)O[C@H](C[C@]5(C)O)C=C(C)C)C2(C)C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: phorbine
SMILES: C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1
Compound: pheophytin b
SMILES: [H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: pheophorbide a
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: pheophorbide b
SMILES: [H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(O)=O
Compound: divinyl chlorophyllide a
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(O)=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: Colubrinoside
SMILES: CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@@H]2OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-amino-3-hydroxybutanoic acid
SMILES: CC(O)C(N)C(O)=O
Compound: 2-amino-3-methylpentanoic acid
SMILES: CCC(C)C(N)C(O)=O
Compound: carvone
SMILES: CC(=C)C1CC=C(C)C(=O)C1
Compound: O-beta-D-glucosyl-trans-zeatin
SMILES: C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12
Compound: boronic acid
SMILES: [H]OB([H])O[H]
Compound: borinic acid
SMILES: [H]OB([H])[H]
Compound: diboronic acid
SMILES: [H]OB([H])OB([H])O[H]
Compound: hypodiboronic acid
SMILES: [H]OB([H])B([H])O[H]
Compound: closo-dodecaborane(12)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]
Compound: (R)-columbianetin
SMILES: [H][C@@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O
Compound: closo-1,2-dicarbadodecaborane(12)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]
Compound: closo-1,7-dicarbadodecaborane(12)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([C]8915[H])[C]%10467[H]
Compound: closo-1,12-dicarbadodecaborane(12)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]11%10([H])[B]22%11([H])[B]%12%13%14([H])[B]35([H])([B]6%123([H])[B]12%13([H])[C]78%103[H])[C]49%11%14[H]
Compound: 1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12)
SMILES: [H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123Cc1c(C)nc(N)nc1N
Compound: 5,6-dimethylpyrimidine-2,4-diamine
SMILES: Cc1nc(N)nc(N)c1C
Compound: diborane(4)
SMILES: [H]B([H])B([H])[H]
Compound: hypodiboric acid
SMILES: [H]OB(O[H])B(O[H])O[H]
Compound: Columbin
SMILES: C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1ccoc1
Compound: L-ascorbate
SMILES: [H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO
Compound: dihydrostreptomycin
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: nido-undecaborane(11)
SMILES: [H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]
Compound: 7,8-dicarba-nido-undecaborane(11)
SMILES: [H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]
Compound: vernolic acid
SMILES: CCCCCC1OC1C\C=C/CCCCCCCC(O)=O
Compound: camphene
SMILES: CC1(C)C2CCC(C2)C1=C
Compound: (-)-vernolic acid
SMILES: CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O
Compound: GDP-beta-S
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O
Compound: usnic acid
SMILES: CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O
Compound: (+)-usnic acid
SMILES: CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
Compound: mesotrione
SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O
Compound: oxotremorine M
SMILES: C[N+](C)(C)CC#CCN1CCCC1=O
Compound: 11-tetradecenoic acid
SMILES: [H]C(CC)=C([H])CCCCCCCCCC(O)=O
Compound: L-sorbose 1-phosphate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
Compound: hellebrigenin
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1
Compound: 4-aminophenyl alpha-L-fucoside
SMILES: C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O
Compound: trioxidotritantalate(1-)
SMILES: O1[Ta]23O[Ta-]22O[Ta]132
Compound: 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)
SMILES: [H][B]123[B]45([H])[C]67([H])[C]89(Cc%10c(C)nc(N)nc%10N)[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]
Compound: (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)
SMILES: [H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]
Compound: 2-oxohex-4-enoate
SMILES: [H]C(C)=CCC(=O)C([O-])=O
Compound: cis-2-oxohex-4-enoic acid
SMILES: C\C=C/CC(=O)C(O)=O
Compound: 2-oxohex-4-enoic acid
SMILES: [H]C(C)=CCC(=O)C(O)=O
Compound: cis-2-oxohex-4-enoate
SMILES: C\C=C/CC(=O)C([O-])=O
Compound: hex-4-enoic acid
SMILES: [H]C(C)=CCCC(O)=O
Compound: trans-hex-4-enoic acid
SMILES: C\C=C\CCC(O)=O
Compound: cis-hex-4-enoic acid
SMILES: C\C=C/CCC(O)=O
Compound: (2E,4E)-hexa-2,4-dienoic acid
SMILES: C\C=C\C=C\C(O)=O
Compound: (2Z,4Z)-hexa-2,4-dienoic acid
SMILES: C\C=C/C=C\C(O)=O
Compound: (2Z,4E)-hexa-2,4-dienoic acid
SMILES: C\C=C\C=C/C(O)=O
Compound: (2E,4Z)-hexa-2,4-dienoic acid
SMILES: C\C=C/C=C/C(O)=O
Compound: tariric acid
SMILES: CCCCCCCCCCCC#CCCCCC(O)=O
Compound: hept-6-enoic acid
SMILES: OC(=O)CCCCC=C
Compound: (E)-hept-2-enoic acid
SMILES: CCCC\C=C\C(O)=O
Compound: cis-2-heptenoic acid
SMILES: CCCC\C=C/C(O)=O
Compound: trans-pent-2-enoic acid
SMILES: CC\C=C\C(O)=O
Compound: cis-pent-2-enoic acid
SMILES: CC\C=C/C(O)=O
Compound: pent-3-enoic acid
SMILES: [H]C(CC(O)=O)=CC
Compound: cis-pent-3-enoic acid
SMILES: C\C=C/CC(O)=O
Compound: trans-pent-3-enoic acid
SMILES: C\C=C\CC(O)=O
Compound: 3,6-diamino-10-methylacridinium chloride
SMILES: [Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12
Compound: 2-dodecenoic acid
SMILES: [H]C(CCCCCCCCC)=CC(O)=O
Compound: cis-2-dodecenoic acid
SMILES: CCCCCCCCC\C=C/C(O)=O
Compound: 3-dodecenoic acid
SMILES: [H]C(CC(O)=O)=CCCCCCCCC
Compound: trans-3-dodecenoic acid
SMILES: CCCCCCCC\C=C\CC(O)=O
Compound: 9-dodecenoic acid
SMILES: [H]C(CCCCCCCC(O)=O)=CCC
Compound: trans-dodec-9-enoic acid
SMILES: CC\C=C\CCCCCCCC(O)=O
Compound: cis-9-dodecenoic acid
SMILES: CC\C=C/CCCCCCCC(O)=O
Compound: trans-10-dodecenoic acid
SMILES: C\C=C\CCCCCCCCC(O)=O
Compound: 10-dodecenoic acid
SMILES: [H]C(C)=CCCCCCCCCC(O)=O
Compound: cis-10-dodecenoic acid
SMILES: C\C=C/CCCCCCCCC(O)=O
Compound: dodec-11-enoic acid
SMILES: OC(=O)CCCCCCCCCC=C
Compound: 9,11,13-octadecatrienoic acid
SMILES: [H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC
Compound: (E,Z,E)-octadeca-9,11,13-trienoic acid
SMILES: CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O
Compound: all-trans-octadeca-9,11,13-trienoic acid
SMILES: CCCC\C=C\C=C\C=C\CCCCCCCC(O)=O
Compound: 11,13,15-octadecatrienoic acid
SMILES: [H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC
Compound: 9,11,15-octadecatrienoic acid
SMILES: [H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC
Compound: 9,11,14-octadecatrienoic acid
SMILES: [H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O
Compound: (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid
SMILES: CCC\C=C/C\C=C\C=C/CCCCCCCC(O)=O
Compound: 9,11,15-octadecatrienoate
SMILES: [H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC
Compound: 9,11,14-octadecatrienoate
SMILES: [H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O
Compound: (9Z,11E,14Z)-octadeca-9,11,14-trienoate
SMILES: CCC\C=C/C\C=C\C=C/CCCCCCCC([O-])=O
Compound: octadeca-9,11-dienoate
SMILES: [H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC
Compound: 11-octadecynoic acid
SMILES: CCCCCCC#CCCCCCCCCCC(O)=O
Compound: lamenallenic acid
SMILES: C(CC=C=CCCCC(O)=O)CCCCCC\C=C\C
Compound: perfluorononanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
Compound: (R)-laballenic acid
SMILES: C(CC=[C@]=C([H])CCCC(O)=O)CCCCCCCCC
Compound: (S)-laballenic acid
SMILES: C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC
Compound: (R)-lamenallenic acid
SMILES: C(CC=[C@]=C([H])CCCC(O)=O)CCCCCC\C=C\C
Compound: flavonol 3-O-D-galactoside
SMILES: OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Compound: antiogenin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1
Compound: 4-nitrophenyl N-acetyl-beta-D-galactosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O
Compound: muconic acid
SMILES: [H]C(=CC=C([H])C(O)=O)C(O)=O
Compound: 2,4-dichloromuconic acid
SMILES: [H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O
Compound: 2,4-dichloro-trans,trans-muconic acid
SMILES: OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O
Compound: 2,4-dichloromuconate(2-)
SMILES: [H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O
Compound: (S)-lamenallenic acid
SMILES: C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C
Compound: quinuclidine
SMILES: C1CN2CCC1CC2
Compound: 2,5-dichloromuconic acid
SMILES: [H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O
Compound: 2,5-dichloro-trans,trans-muconic acid
SMILES: OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O
Compound: 2,5-dichloromuconate(2-)
SMILES: [H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O
Compound: (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate
SMILES: OC(=O)C(\Cl)=C(\Cl)/C=C(/Cl)C([O-])=O
Compound: 3-chloromuconic acid
SMILES: [H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O
Compound: 1-benzazepine
SMILES: N1C=CC=Cc2ccccc12
Compound: 1,4-benzodiazepine
SMILES: N1C=CN=Cc2ccccc12
Compound: (E,E)-3-chloromuconic acid
SMILES: OC(=O)\C=C\C(Cl)=C/C(O)=O
Compound: 3-chloro-trans,trans-muconic acid
SMILES: OC(=O)\C=C\C(Cl)=C\C(O)=O
Compound: 2-chloromuconic acid
SMILES: [H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O
Compound: (Z,Z)-3-chloromuconic acid
SMILES: OC(=O)\C=C/C(Cl)=C/C(O)=O
Compound: tetrachloromuconic acid
SMILES: OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O
Compound: N-acetyl-D-glucosaminate
SMILES: CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: Compound II(R/S)
SMILES: CC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
Compound: N-acetyl-D-galactosaminic acid
SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O
Compound: tetrachloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O
Compound: tetrachloromuconate(2-)
SMILES: [O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O
Compound: tetrachloro-trans,trans-muconic acid
SMILES: OC(=O)C(\Cl)=C(Cl)\C(Cl)=C(/Cl)C(O)=O
Compound: methoxyfenozide
SMILES: COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
Compound: Compound III(S)
SMILES: CCC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1
Compound: chromafenozide
SMILES: Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C
Compound: halofenozide
SMILES: CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
Compound: tebufenozide
SMILES: CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
Compound: 1,2-dibenzoylhydrazine
SMILES: O=C(NNC(=O)c1ccccc1)c1ccccc1
Compound: benzohydrazide
SMILES: NNC(=O)c1ccccc1
Compound: N'-benzoyl-N-(tert-butyl)benzohydrazide
SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
Compound: Compound IV
SMILES: Cc1cc(CCCCCCCOc2ccc(cc2)C2=NCCO2)on1
Compound: alanycarb
SMILES: CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC
Compound: butocarboxim
SMILES: CNC(=O)O\N=C(\C)C(C)SC
Compound: 3-(methylsulfanyl)butan-2-one oxime
SMILES: CSC(C)C(C)=NO
Compound: Compound V(S)
SMILES: CC1COC(=N1)c1ccc(OCCCCCc2cc(C)no2)cc1
Compound: butoxycarboxim
SMILES: CNC(=O)ON=C(C)C(C)S(C)(=O)=O
Compound: azadirachtin B
SMILES: [H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC
Compound: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol
SMILES: CC1(C)Cc2cccc(O)c2O1
Compound: 2,2-dimethyl-2,3-dihydrobenzofuran
SMILES: CC1(C)Cc2ccccc2O1
Compound: carbosulfan
SMILES: CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12
Compound: formamidine
SMILES: [H]C(N)=N
Compound: ethiofencarb
SMILES: CCSCc1ccccc1OC(=O)NC
Compound: ergoline
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2
Compound: aspidospermidine
SMILES: [H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]
Compound: 2-[(ethylsulfanyl)methyl]phenol
SMILES: CCSCc1ccccc1O
Compound: formetanate
SMILES: CNC(=O)Oc1cccc(c1)N=CN(C)C
Compound: 1,3,5-thiadiazinane
SMILES: C1NCSCN1
Compound: N'-(3-hydroxyphenyl)-N,N-dimethylformamidine
SMILES: CN(C)C=Nc1cccc(O)c1
Compound: aluminium phosphide
SMILES: [Al+3].[P-3]
Compound: Conchosin A
SMILES: C[C@@]12[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@H]3CO[C@H](CC1=O)[C@]23O
Compound: furathiocarb
SMILES: CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12
Compound: isoprocarb
SMILES: CNC(=O)Oc1ccccc1C(C)C
Compound: 2-isopropylphenol
SMILES: CC(C)c1ccccc1O
Compound: methiocarb
SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
Compound: 3,5-dimethyl-4-(methylsulfanyl)phenol
SMILES: CSc1c(C)cc(O)cc1C
Compound: Conchosin B
SMILES: CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O
Compound: azadirachtin H
SMILES: [H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\C)=C\C
Compound: Condelphine
SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14
Compound: azadirachtin I
SMILES: [H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])OC(=O)C(\C)=C\C
Compound: (E,E)-hydramethylnon
SMILES: CC1(C)CNC(NC1)=NN=C(\C=C\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F
Compound: 1-(methylsulfanyl)acetaldoxime
SMILES: CSC(C)=NO
Compound: acetaldehyde hydrazone
SMILES: [H]C(C)=NN
Compound: acetaldehyde (E)-hydrazone
SMILES: [H]\C(C)=N/N
Compound: metolcarb
SMILES: CNC(=O)Oc1cccc(C)c1
Compound: acetaldehyde (Z)-hydrazone
SMILES: [H]\C(C)=N\N
Compound: oxamyl
SMILES: CNC(=O)ON=C(SC)C(=O)N(C)C
Compound: Confertiflorin
SMILES: C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O
Compound: 1,2,3,4,5-pentathiepane
SMILES: C1CSSSSS1
Compound: 2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide
SMILES: CSC(=NO)C(=O)N(C)C
Compound: [N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid
SMILES: OC(=O)C\N=C(\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N
Compound: 1,2,3,4,6-pentathiepane
SMILES: C1SCSSSS1
Compound: dimethylcarbamic acid
SMILES: CN(C)C(O)=O
Compound: rosuvastatin
SMILES: CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O
Compound: 2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol
SMILES: CN(C)c1nc(C)c(C)c(O)n1
Compound: 2-isopropoxyphenol
SMILES: CC(C)Oc1ccccc1O
Compound: thiodicarb
SMILES: CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC
Compound: thiofanox
SMILES: CNC(=O)ON=C(CSC)C(C)(C)C
Compound: Confertifolin
SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C2COC1=O
Compound: confertin
SMILES: C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O
Compound: fluvastatin
SMILES: C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F
Compound: (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: CC(C)n1c(\C=C\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one
SMILES: CSCC(=O)C(C)(C)C
Compound: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime
SMILES: CSCC(=NO)C(C)(C)C
Compound: (3R,5S)-fluvastatin
SMILES: CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: CC(C)n1c(\C=C\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12
Compound: 2,3,5-trimethylphenol
SMILES: Cc1cc(C)c(C)c(O)c1
Compound: XMC
SMILES: CNC(=O)Oc1cc(C)cc(C)c1
Compound: 3,5-xylenol
SMILES: Cc1cc(C)cc(O)c1
Compound: triazamate
SMILES: CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C
Compound: azamethiphos
SMILES: COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O
Compound: oxazolo[4,5-b]pyridin-2(3H)-one
SMILES: O=c1[nH]c2ncccc2o1
Compound: oxazolo[4,5-b]pyridine
SMILES: c1cnc2ncoc2c1
Compound: 1,2-difluorobenzene
SMILES: Fc1ccccc1F
Compound: 1,3-difluorobenzene
SMILES: Fc1cccc(F)c1
Compound: 1,4-difluorobenzene
SMILES: Fc1ccc(F)cc1
Compound: 1,2,3-benzotriazine
SMILES: c1ccc2nnncc2c1
Compound: azinphos-ethyl
SMILES: CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
Compound: cadusafos
SMILES: CCOP(=O)(SC(C)CC)SC(C)CC
Compound: hexafluorobenzene
SMILES: Fc1c(F)c(F)c(F)c(F)c1F
Compound: chlorethoxyfos
SMILES: CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Compound: fluacrypyrim
SMILES: CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F
Compound: acequinocyl
SMILES: CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O
Compound: fenazaquin
SMILES: CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1
Compound: 3H-pyrazole
SMILES: C1C=CN=N1
Compound: chlorfenvinfos
SMILES: CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
Compound: 4H-pyrazole
SMILES: C1C=NN=C1
Compound: 4H-pyrazol-4-ide
SMILES: [CH-]1C=NN=C1
Compound: chlormephos
SMILES: CCOP(=S)(OCC)SCCl
Compound: pyrimidifen
SMILES: CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C
Compound: Conocurvone
SMILES: CC(C)=CCC[C@@]1(C)Oc2ccc3C(=O)C(=C(O)C(=O)c3c2C=C1)C1=C(C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O)C1=C(O)C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O
Compound: flufenerim
SMILES: CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl
Compound: pyrimidin-4-amine
SMILES: Nc1ccncn1
Compound: pyrimidin-2-amine
SMILES: Nc1ncccn1
Compound: pyrimidin-5-amine
SMILES: Nc1cncnc1
Compound: Convallagenin A
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1
Compound: chlorferron
SMILES: Cc1c(Cl)c(=O)oc2cc(O)ccc12
Compound: cyanophos
SMILES: COP(=S)(OC)Oc1ccc(cc1)C#N
Compound: 4-cyanophenol
SMILES: Oc1ccc(cc1)C#N
Compound: demeton-S-methyl
SMILES: CCSCCSP(=O)(OC)OC
Compound: 2-(ethylsulfanyl)ethanethiol
SMILES: CCSCCS
Compound: pyridaben
SMILES: CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1
Compound: tolfenpyrad
SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
Compound: 2-isopropyl-6-methylpyrimidin-4-ol
SMILES: CC(C)c1nc(C)cc(O)n1
Compound: Convallamarogenin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CCC(=C)CO1
Compound: indoxacarb
SMILES: COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1
Compound: 3-methyladenine
SMILES: Cn1cnc(N)c2ncnc12
Compound: spirodiclofen
SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl
Compound: Convallamaroside
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: spiromesifen
SMILES: Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O
Compound: 3,3-dimethylbutyric acid
SMILES: CC(C)(C)CC(O)=O
Compound: 2,2-dimethylbutyric acid
SMILES: CCC(C)(C)C(O)=O
Compound: Convallagenin A 3-O-alpha-L-arabinopyranoside
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1
Compound: 2,3-dimethylbutyric acid
SMILES: CC(C)C(C)C(O)=O
Compound: (R)-2,3-dimethylbutyric acid
SMILES: CC(C)[C@@H](C)C(O)=O
Compound: (S)-2,3-dimethylbutyric acid
SMILES: CC(C)[C@H](C)C(O)=O
Compound: (S)-2-methylbutyric acid
SMILES: CC[C@H](C)C(O)=O
Compound: dicrotophos
SMILES: COP(=O)(OC)O\C(C)=C\C(=O)N(C)C
Compound: dimethylvinphos
SMILES: COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
Compound: bifenazate
SMILES: COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1
Compound: disulfoton
SMILES: CCOP(=S)(OCC)SCCSCC
Compound: ethion
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
Compound: ethoprophos
SMILES: CCCSP(=O)(OCC)SCCC
Compound: (R)-flurbiprofen
SMILES: C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Compound: Convicine
SMILES: Nc1[nH]c(=O)[nH]c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: famphur
SMILES: COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C
Compound: 4-hydroxy-N,N-dimethylbenzenesulfonamide
SMILES: CN(C)S(=O)(=O)c1ccc(O)cc1
Compound: Convolamine
SMILES: COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2C
Compound: fenamiphos
SMILES: CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
Compound: 4-(methylsulfanyl)-m-cresol
SMILES: CSc1ccc(O)cc1C
Compound: bromoform
SMILES: [H]C(Br)(Br)Br
Compound: 4-nitro-m-cresol
SMILES: Cc1cc(O)ccc1[N+]([O-])=O
Compound: 1,2-epoxypropane
SMILES: [H]C1(C)CO1
Compound: 4-(methylsulfinyl)phenol
SMILES: CS(=O)c1ccc(O)cc1
Compound: fonofos
SMILES: CCOP(=S)(CC)Sc1ccccc1
Compound: Convoline
SMILES: COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2O
Compound: (S)-glycidol
SMILES: [H][C@]1(CO)CO1
Compound: flavan
SMILES: C1Cc2ccccc2OC1c1ccccc1
Compound: fosthiazate
SMILES: CCOP(=O)(SC(C)CC)N1CCSC1=O
Compound: heptenophos
SMILES: COP(=O)(OC)OC1=C(Cl)C2C=CCC12
Compound: bicyclo[3.2.0]hepta-2,6-diene
SMILES: C1C=CC2C=CC12
Compound: sodium fluoroacetate
SMILES: [Na+].[O-]C(=O)CF
Compound: Convolvine
SMILES: COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2
Compound: delphinidin chloride
SMILES: [Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1
Compound: isopropyl salicylate
SMILES: CC(C)OC(=O)c1ccccc1O
Compound: isocarbophos
SMILES: COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
Compound: thiomalic acid
SMILES: OC(=O)CC(S)C(O)=O
Compound: 3-carboxy-3-mercaptopropanoate
SMILES: OC(=O)C(S)CC([O-])=O
Compound: 1,2-dicarboxyethanethiolate
SMILES: OC(=O)CC([S-])C(O)=O
Compound: 2-mercaptosuccinate
SMILES: [O-]C(=O)CC(S)C([O-])=O
Compound: 5-phenylisoxazol-3-ol
SMILES: Oc1cc(on1)-c1ccccc1
Compound: 3-carboxy-2-sulfidopropanoate
SMILES: OC(=O)CC([S-])C([O-])=O