MonarchInit/C3PO huggingface dataset:
Compound: Istamycin FU-10
SMILES: N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
Compound: Istamycin AO
SMILES: CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: Istamycin KL1
SMILES: CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: Istamycin AP
SMILES: CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O
Compound: Istamycin Y0
SMILES: CN[C@H]1[C@@H](C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O)OC
Compound: Istamycin X0
SMILES: CN[C@H]1[C@H](C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O)OC
Compound: Istamycin A1
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1
Compound: Istamycin A2
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC(N)=O)O1
Compound: Istamycin A3
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=N)O1
Compound: Istamycin B0
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1
Compound: Istamycin B
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1
Compound: Istamycin B1
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1
Compound: Istamycin B3
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=N)O1
Compound: Istamycin C0
SMILES: CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1
Compound: Istamycin C
SMILES: CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1
Compound: Istamycin C1
SMILES: CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1
Compound: Oxyapramycin
SMILES: CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O
Compound: Saccharocin
SMILES: CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5-Ribosylparomamine
SMILES: N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
Compound: Deltorphin A
SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(N)=O
Compound: Ethylmalonyl-CoA
SMILES: CCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(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: L-fucono-1,5-lactone
SMILES: C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dTDP-3-oxo-2,6-dideoxy-D-glucose
SMILES: C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-2,6-dideoxy-D-kanosamine
SMILES: C[C@H]1O[C@@H](C[C@@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 2-hydroxy-3-phosphonooxybut-3-enoic acid
SMILES: OC(C(O)=O)C(=C)OP(O)(O)=O
Compound: dTDP-D-angolosamine
SMILES: C[C@H]1O[C@@H](C[C@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)O)(=O)O)[C@H](C1)O
Compound: dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N)C)(=O)O)(=O)O)[C@H](C1)O
Compound: dTDP-alpha-D-forosamine
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N(C)C)C)(=O)O)(=O)O)[C@H](C1)O
Compound: dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose
SMILES: C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 5-deoxystrigol ABC-rings
SMILES: [H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O)C(C)(C)CCC3
Compound: 5-deoxystrigol
SMILES: [H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3
Compound: 7alpha-hydroxypregnenolone
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3([C@@H](C=C2C[C@H](C1)O)O)[H])[H])[H])C
Compound: 5alpha-dihydrodeoxycorticosterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO
Compound: 5alpha-Pregnan-20alpha-ol-3-one
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 5alpha-Pregnane-3alpha,20alpha-diol
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 7alpha-hydroxydehydroepiandrosterone
SMILES: [C@@H]1([C@@]2([C@@]([C@@]3(C(C[C@@H](O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H])O
Compound: N-Acetyl-alpha-D-hexosamine 1-phosphate
SMILES: CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(O)(O)=O
Compound: N-Desmethylzolmitriptan
SMILES: CNCCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12
Compound: TRIBOA-glucoside
SMILES: OC[C@H]1O[C@@H](OC2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N(1),N(5),N(10)-tricaffeoyl spermidine
SMILES: [H]C(=CC1=CC(O)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(O)=C(O)C=C1
Compound: N(1),N(5),N(10)-triferuloyl spermidine
SMILES: [H]C(=CC1=CC(OC)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(OC)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C=C1
Compound: N(1),N(5),N(10)-tri-(5-hydroxyferuloyl)-spermidine
SMILES: [H]C(=CC1=CC(O)=C(O)C(OC)=C1)C(=O)NCCCN(CCCCNC(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1
Compound: 11beta-hydroxytestosterone
SMILES: C1C2=CC(CC[C@@]2([C@]3([C@H](C[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)O)[H])C)=O
Compound: Methylenedioxycinnamic acid
SMILES: OC(=O)\C=C\c1ccc2OCOc2c1
Compound: Ayapin
SMILES: O=c1ccc2cc3OCOc3cc2o1
Compound: isoscopoletin
SMILES: COC1=C(O)C=C2C=CC(=O)OC2=C1
Compound: osthenol
SMILES: C1=C(C(=C2C(=C1)C=CC(O2)=O)CC=C(C)C)O
Compound: Sphondin
SMILES: COc1cc2ccc(=O)oc2c2ccoc12
Compound: Isobergapten
SMILES: COc1cc2occc2c2oc(=O)ccc12
Compound: Isobergaptol
SMILES: Oc1cc2occc2c2oc(=O)ccc12
Compound: 6-Hydroxyangelicin
SMILES: Oc1cc2ccc(=O)oc2c2ccoc12
Compound: tricaine
SMILES: C1=C(C=CC=C1C(=O)OCC)N
Compound: dTDP-L-ristosamine
SMILES: C[C@@H]1O[C@@H](C[C@@H](N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: Iopodic acid
SMILES: CN(C)\C=N\c1c(I)cc(I)c(CCC(O)=O)c1I
Compound: UDP-L-arabinofuranose
SMILES: OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O
Compound: Deltorphin B
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Compound: D-Allulose 6-phosphate
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Deltorphin C
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Compound: 1,2,3,7,8-Pentachlorodibenzodioxin
SMILES: Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2cc1Cl
Compound: 1,2,3,4,7,8-Hexachlorodibenzodioxin
SMILES: Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2cc1Cl
Compound: 1,2,3,6,7,8-Hexachlorodibenzodioxin
SMILES: Clc1cc2Oc3c(Oc2c(Cl)c1Cl)cc(Cl)c(Cl)c3Cl
Compound: 1,2,3,7,8,9-Hexachlorodibenzodioxin
SMILES: Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl
Compound: 1,2,3,4,6,7,8-Heptachlorodibenzodioxin
SMILES: Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl
Compound: 2,3,7,8-Tetrachlorodibenzofuran
SMILES: Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl
Compound: 1,2,3,7,8-Pentachlorodibenzofuran
SMILES: Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl
Compound: 2,3,4,7,8-Pentachlorodibenzofuran
SMILES: Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl
Compound: 1,2,3,4,7,8-Hexachlorodibenzofuran
SMILES: Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl
Compound: 1,2,3,7,8,9-Hexachlorodibenzofuran
SMILES: Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl
Compound: 1,2,3,6,7,8-Hexachlorodibenzofuran
SMILES: Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl
Compound: 2,3,4,6,7,8-Hexachlorodibenzofuran
SMILES: Clc1cc2c3cc(Cl)c(Cl)c(Cl)c3oc2c(Cl)c1Cl
Compound: 1,2,3,4,6,7,8-Heptachlorodibenzofuran
SMILES: Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl
Compound: 1,2,3,4,7,8,9-Heptachlorodibenzofuran
SMILES: Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl
Compound: 1,2,3,4,6,7,8,9-Octachlorodibenzofuran
SMILES: Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl
Compound: 3,4,4',5-Tetrachlorobiphenyl
SMILES: Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1
Compound: 3,4,5,3',4',5'-Hexachlorobiphenyl
SMILES: Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Compound: 2,3,4,3',4'-Pentachlorobiphenyl
SMILES: Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl
Compound: 2,3,4,4',5-Pentachlorobiphenyl
SMILES: Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2,3',4,4',5-Pentachlorobiphenyl
SMILES: Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Compound: 2,3',4,4',5'-Pentachlorobiphenyl
SMILES: Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1
Compound: 2,3,3',4,4',5-Hexachlorobiphenyl
SMILES: Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2,3,3',4,4',5'-Hexachlorobiphenyl
SMILES: Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl
Compound: 2,3',4,4',5,5'-Hexachlorobiphenyl
SMILES: Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Compound: 2,3,3',4,4',5,5'-Heptachlorobiphenyl
SMILES: Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: endrin
SMILES: [H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@]2([H])[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
Compound: beta-Funaltrexamine
SMILES: COC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Compound: Naltrindole
SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O
Compound: Norbinaltorphimine
SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O
Compound: Deoxyshikonin
SMILES: CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: Dihydroechinofuran
SMILES: CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O
Compound: Dihydroshikonofuran
SMILES: CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O
Compound: 2''-Adenylylgentamicin A
SMILES: CN[C@H]1[C@H](O)CO[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](O)[C@H]3N)[C@@H]2O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 2,2',4,4',5,5'-Hexabromodiphenyl ether
SMILES: Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br
Compound: 2,2',4,4',5,6'-Hexabromodiphenyl ether
SMILES: Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
Compound: 2,2',3,3',4',5,6'-Heptabromodiphenyl ether
SMILES: Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1
Compound: 2,2',3,4,4',5',6-Heptabromodiphenyl ether
SMILES: Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br
Compound: Perfluorooctylsulfonyl fluoride
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O
Compound: trans-Nonachlor
SMILES: ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
Compound: Oxychlordane
SMILES: ClC1C2C(C3OC13Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
Compound: Octachlorostyrene
SMILES: ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: Tributyltin oxide
SMILES: CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
Compound: 3-(1-hydroxyethyl)bacteriochlorophyllide a
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C
Compound: 3-(1-hydroxyethyl)chlorophyllide a
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C
Compound: bacteriochlorophyllide a
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C
Compound: Bacteriochlorophyllide b
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C(C)=O)c(C)c6\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)C(C)C/4=C/C
Compound: 3-vinylbacteriochlorophyllide d
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C
Compound: 17-Oxosparteine
SMILES: O=C1C2CC(CN3CCCC[C@H]23)[C@@H]2CCCCN12
Compound: Deoxymiroestrol
SMILES: CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12
Compound: Enterolactone
SMILES: Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1
Compound: Enterodiol
SMILES: OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1
Compound: resolvin E1
SMILES: C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O
Compound: resolvin E2
SMILES: C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)O
Compound: 5,6-Epoxy-18R-HEPE
SMILES: CC[C@@H](O)\C=C\C=C/C\C=C\C=C\C=C\C1OC1CCCC(O)=O
Compound: 5S-Hydroperoxy-18R-HEPE
SMILES: CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO
Compound: 18(R)-HEPE
SMILES: C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O
Compound: resolvin D1
SMILES: C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O
Compound: resolvin D2
SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O
Compound: 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin
SMILES: Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl
Compound: 11-cis-3-Hydroxyretinal
SMILES: CC(\C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)=C/C=O
Compound: all-trans-3-Hydroxyretinal
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=O
Compound: 8-Methyl-6-nonenoic acid
SMILES: CC(C)\C=C\CCCCC(O)=O
Compound: 2,4-dibromophenyl 2,4,5-tribromophenyl ether
SMILES: O(C=1C=C(C(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br
Compound: 2,2',4,5'-Tetrabromodiphenyl ether
SMILES: Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1
Compound: 2,2',4,4'-Tetrabromodiphenyl ether
SMILES: Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
Compound: cis-11-Methyl-2-dodecenoic acid
SMILES: CC(C)CCCCCCC\C=C/C(O)=O
Compound: Jamaicamide A
SMILES: CO\C(CCNC(=O)CC\C=C\C(C)CC\C(CCCC#CBr)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O
Compound: Jamaicamide B
SMILES: CO\C(CCNC(=O)CC\C=C\C(C)CC\C(CCCC#C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O
Compound: Jamaicamide C
SMILES: CO\C(CCNC(=O)CC\C=C\C(C)CC\C(CCCC=C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O
Compound: Bis(4-hydroxyphenyl)methanol
SMILES: OC(c1ccc(O)cc1)c1ccc(O)cc1
Compound: 4-Hydroxyphenyl-4-hydroxybenzoate
SMILES: Oc1ccc(OC(=O)c2ccc(O)cc2)cc1
Compound: Palustradienol
SMILES: CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2
Compound: Palustradienal
SMILES: CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2
Compound: 8-epi-Cedrol
SMILES: C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O
Compound: 1,1-Dichloroethane
SMILES: CC(Cl)Cl
Compound: cis-4,5-Dihydroxy-4,5-dihydropyrene
SMILES: O[C@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23
Compound: 4,5-Dihydroxypyrene
SMILES: Oc1c(O)c2cccc3ccc4cccc1c4c23
Compound: Pyrene-4,5-dione
SMILES: O=c1c2cccc3ccc4cccc(c4c23)c1=O
Compound: Phenanthrene-4,5-dicarboxylate
SMILES: OC(=O)c1cccc2ccc3cccc(C(O)=O)c3c12
Compound: Phenanthrene-4-carboxylate
SMILES: OC(=O)c1cccc2ccc3ccccc3c12
Compound: Pyrene-4,5-oxide
SMILES: O1C2C1c1cccc3ccc4cccc2c4c13
Compound: trans-4,5-Dihydroxy-4,5-dihydropyrene
SMILES: O[C@@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23
Compound: cis-3,4-Phenanthrenedihydrodiol-4-carboxylate
SMILES: O[C@@H]1C=Cc2ccc3ccccc3c2[C@@]1(O)C(O)=O
Compound: Pyrene-1,6-dione
SMILES: O=c1ccc2ccc3c4c(ccc1c24)ccc3=O
Compound: Pyrene-1,8-dione
SMILES: O=c1ccc2ccc3ccc(=O)c4ccc1c2c34
Compound: 1-Methoxypyrene
SMILES: COc1ccc2ccc3cccc4ccc1c2c34
Compound: 1,6-Dimethoxypyrene
SMILES: COc1ccc2ccc3c(OC)ccc4ccc1c2c34
Compound: 1-Hydroxy-6-methoxypyrene
SMILES: COc1ccc2ccc3c(O)ccc4ccc1c2c34
Compound: 1-Methoxypyrene-6,7-oxide
SMILES: COc1ccc2ccc3C4OC4C=c4ccc1c2c34
Compound: 1,6-Dihydroxypyrene
SMILES: Oc1ccc2ccc3c(O)ccc4ccc1c2c34
Compound: 1,8-Dihydroxypyrene
SMILES: Oc1ccc2ccc3ccc(O)c4ccc1c2c34
Compound: 1-Hydroxypyrene-6,7-oxide
SMILES: Oc1ccc2ccc3C4OC4C=c4ccc1c2c34
Compound: 1-Hydroxypyrene-7,8-oxide
SMILES: Oc1ccc2ccc3=CC4OC4c4ccc1c2c34
Compound: Pyrene-1,2-oxide
SMILES: O1C2C=c3ccc4cccc5ccc(C12)c3c45
Compound: 2-Hydroxypyrene
SMILES: Oc1cc2ccc3cccc4ccc(c1)c2c34
Compound: 1-Pyrenylsulfate
SMILES: OS(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34
Compound: Benzo[a]pyrene-cis-4,5-dihydrodiol
SMILES: O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23
Compound: cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate
SMILES: OC(=O)C(=O)\C=C/c1c(O)cc2ccc3cccc4ccc1c2c34
Compound: cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate
SMILES: OC(=O)C(=O)\C=C/c1cc2ccc3cccc4ccc(c1O)c2c34
Compound: 7,8-Dihydropyrene-8-carboxylate
SMILES: OC(=O)C1CC=c2ccc3cccc4ccc1c2c34
Compound: 1,2-dihydropyrene-2-carboxylic acid
SMILES: OC(=O)C1CC2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1
Compound: benzo[a]pyrene-cis-7,8-dihydrodiol
SMILES: O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O
Compound: Benzo[a]pyrene-cis-9,10-dihydrodiol
SMILES: O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45
Compound: 4,5-Chrysenedicarboxylate
SMILES: OC(=O)c1cccc2ccc3c4ccccc4cc(C(O)=O)c3c12
Compound: 9,10-Dihydroxybenzo[a]pyrene
SMILES: Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45
Compound: phosphoramide mustard
SMILES: NP(O)(=O)N(CCCl)CCCl
Compound: 4,5-Dihydroxybenzo[a]pyrene
SMILES: Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23
Compound: 11,12-Dihydroxybenzo[a]pyrene
SMILES: Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c23
Compound: 10-Oxabenzo[def]chrysen-9-one
SMILES: O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45
Compound: 5-Chrysenecarboxylate
SMILES: OC(=O)c1cc2ccccc2c2ccc3ccccc3c12
Compound: 4-Chrysenecarboxylate
SMILES: OC(=O)c1cccc2ccc3c4ccccc4ccc3c12
Compound: Benzo[a]pyrene-cis-11,12-dihydrodiol
SMILES: O[C@H]1[C@@H](O)c2c3ccccc3cc3ccc4cccc1c4c23
Compound: Benzo[a]pyrene-trans-11,12-dihydrodiol
SMILES: O[C@H]1[C@H](O)c2c3ccccc3cc3ccc4cccc1c4c23
Compound: Benzo[a]pyrene-11,12-epoxide
SMILES: O1C2C1c1c3ccccc3cc3ccc4cccc2c4c13
Compound: Pretetramid
SMILES: NC(=O)c1c(O)cc2cc3cc4cccc(O)c4c(O)c3c(O)c2c1O
Compound: Anhydrochlortetracycline
SMILES: CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1O
Compound: 5a,11a-Dehydrochlortetracycline
SMILES: CN(C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1O
Compound: 4-Aminoanhydrochlortetracycline
SMILES: Cc1c2C[C@H]3[C@H](N)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12
Compound: 2,4-Dichlorotoluene
SMILES: Cc1ccc(Cl)cc1Cl
Compound: 4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene
SMILES: CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O
Compound: 4,6-Dichloro-3-methylcatechol
SMILES: Cc1c(Cl)cc(Cl)c(O)c1O
Compound: 3,5-Dichloro-2-methylmuconate
SMILES: C\C(C(O)=O)=C(Cl)\C=C(\Cl)C(O)=O
Compound: 2-Chloro-5-methyl-cis-dienelactone
SMILES: C\C(C(O)=O)=C1OC(=O)C(Cl)=C/1
Compound: 2-Chloro-5-methylmaleylacetate
SMILES: CC(C(O)=O)C(=O)\C=C(\Cl)C(O)=O
Compound: 5-Methylmaleylacetate
SMILES: CC(C(O)=O)C(=O)\C=C/C(O)=O
Compound: 2-Methyl-3-oxoadipate
SMILES: CC(C(O)=O)C(=O)CCC(O)=O
Compound: 3,5-Dichloro-2-methylmuconolactone
SMILES: CC1=C(Cl)C(OC1=O)C(Cl)C(O)=O
Compound: 3-Chloro-2-methyldienelactone
SMILES: CC1=C(Cl)/C(OC1=O)=C/C(O)=O
Compound: 3-Chloro-2-methylmaleylacetate
SMILES: C\C(C(O)=O)=C(/Cl)C(=O)CC(O)=O
Compound: 4-Methyl-3-oxoadipate-enol-lactone
SMILES: CC1=C(CC(O)=O)OC(=O)C1
Compound: 4-Methyl-3-oxoadipate
SMILES: CC(CC(O)=O)C(=O)CC(O)=O
Compound: Phthalate 3,4-cis-dihydrodiol
SMILES: O[C@H]1C=CC(C(O)=O)=C([C@H]1O)C(O)=O
Compound: 4-methyl-5-nitrocatechol
SMILES: Cc1cc(O)c(O)cc1[N+]([O-])=O
Compound: 2-hydroxy-5-methylquinone
SMILES: C=1C(C(=CC(C1C)=O)O)=O
Compound: 2,4,5-Trihydroxytoluene
SMILES: Cc1cc(O)c(O)cc1O
Compound: cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
SMILES: [H]C(=O)C(\C)=C(/O)\C=C(/O)C(O)=O
Compound: 4-Amino-2-nitrotoluene
SMILES: Cc1ccc(N)cc1[N+]([O-])=O
Compound: (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: (2S)-methylsuccinyl-CoA
SMILES: C[C@@H](CC(O)=O)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: 5-Carboxyvanillic acid
SMILES: COc1cc(cc(C(O)=O)c1O)C(O)=O
Compound: L-Ascorbic acid-2-glucoside
SMILES: OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
Compound: Magnesium L-ascorbic acid-2-phosphate
SMILES: [Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O
Compound: sodium L-ascorbic acid 2-phosphate
SMILES: [Na+].[Na+].[Na+].[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO
Compound: 3-o-Ethyl-L-ascorbic acid
SMILES: CCOC1=C(O)[C@H](OC1=O)[C@@H](O)CO
Compound: 4-n-Butylresorcinol
SMILES: CCCCc1ccc(O)cc1O
Compound: Adenosine 5'-phosphate disodium
SMILES: [Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate
SMILES: COC(=O)\C=C(C(O)=O)/C=C(/O)C(O)=O
Compound: 4-Methoxy potassium salicylate
SMILES: [KH].COc1ccc(C(O)=O)c(O)c1
Compound: 5,5'-Dehydrodivanillate
SMILES: COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C(O)=O)C(O)=O
Compound: 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid
SMILES: C1(C2=C(C(=CC(=C2)C(O)=O)O)O)=C(C(=CC(=C1)C(=O)O)OC)O
Compound: 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate
SMILES: COc1cc(cc(C(=O)\C=C(/C=C(/O)C(O)=O)C(O)=O)c1O)C(O)=O
Compound: asulam
SMILES: COC(=O)NS(=O)(=O)c1ccc(N)cc1
Compound: 4-Aminocatechol
SMILES: Nc1ccc(O)c(O)c1
Compound: Oxocamphor
SMILES: CC1(C)C2CCC1(C=O)C(=O)C2
Compound: (S)-Chiral alcohol
SMILES: CC(=O)C1=C(C[C@H](O)CC(O)=O)Cc2cccc(O)c2C1=O
Compound: (S)-Hemiketal
SMILES: CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2
Compound: DHK-OH
SMILES: C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12
Compound: Dihydrogranaticin
SMILES: C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O
Compound: Dihydrokalafungin dihydroquinone form
SMILES: C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3cccc(O)c3c(O)c12
Compound: Mafoprazine mesylate
SMILES: CS(O)(=O)=O.COc1cc(NC(C)=O)ccc1OCCCN1CCN(CC1)c1ccccc1F
Compound: Sodium iodate
SMILES: [Na+].[O-]I(=O)=O
Compound: Stearyltrimethylammonium chloride
SMILES: [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
Compound: chlorhexidine acetate
SMILES: CC(O)=O.CC(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
Compound: Clostebol acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Osaterone acetate
SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
Compound: Fursultiamine hydrochloride
SMILES: Cl.C\C(N(Cc1cnc(C)nc1N)C=O)=C(\CCO)SSCC1CCCO1
Compound: Thiamine disulfide
SMILES: C\C(N(Cc1cnc(C)nc1N)C=O)=C(\CCO)SS\C(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O
Compound: Calcium propionate
SMILES: CCC(=O)O[Ca]OC(=O)CC
Compound: Calcium levulinate anhydrous
SMILES: [Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O
Compound: Calcium iodide
SMILES: [Ca++].[I-].[I-]
Compound: Ethylendiamine dihydroiodide
SMILES: I.I.NCCN
Compound: magnesium dipropionate
SMILES: [Mg++].CCC([O-])=O.CCC([O-])=O
Compound: Sulfadimethoxine sodium
SMILES: [Na+].COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1
Compound: Sulfamoyldapsone
SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O
Compound: diminazene
SMILES: NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
Compound: Nicarbazin
SMILES: Cc1cc(C)[nH]c(=O)n1.[O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Compound: Bromofenofos
SMILES: Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP(O)(O)=O
Compound: Disophenol
SMILES: Oc1c(I)cc(cc1I)[N+]([O-])=O
Compound: Anilofos
SMILES: COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
Compound: Methyridine
SMILES: COCCc1ccccn1
Compound: Phrymarolin I
SMILES: COc1cc2OCOc2cc1O[C@@H]1OC[C@@H]2[C@H](OC[C@]12OC(C)=O)c1cc2OCOc2cc1OC
Compound: Dichlofenthion
SMILES: CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl
Compound: tolclofos-methyl
SMILES: COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl
Compound: benthiavalicarb-isopropyl
SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Compound: desmedipham
SMILES: CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1
Compound: phenmedipham
SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
Compound: Propamocarb hydrochloride
SMILES: [Cl-].CCCOC(=O)NCCC[NH+](C)C
Compound: pyributicarb
SMILES: COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C
Compound: metam-sodium
SMILES: CNC(=S)[S-].[Na+]
Compound: Cumyluron
SMILES: CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1
Compound: Daimuron
SMILES: Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1
Compound: Flucetosulfuron
SMILES: COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Compound: Iodosulfuron-methyl-sodium
SMILES: [Na+].COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)[N-]c1nc(C)nc(OC)n1
Compound: Isouron
SMILES: CN(C)C(=O)Nc1cc(on1)C(C)(C)C
Compound: Karbutilate
SMILES: CN(C)C(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1
Compound: Siduron
SMILES: CC1CCCCC1NC(=O)Nc1ccccc1
Compound: Tebuthiuron
SMILES: CNC(=O)N(C)c1nnc(s1)C(C)(C)C
Compound: azimsulfuron
SMILES: C1(=CC(=NC(=N1)NC(NS(C=2N(N=CC2C3=NN(N=N3)C)C)(=O)=O)=O)OC)OC
Compound: Cyclosulfamuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1
Compound: Ethoxysulfuron
SMILES: CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Compound: Flazasulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
Compound: Halosulfuron-methyl
SMILES: COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Compound: Imazosulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1
Compound: Pyrazosulfuron-ethyl
SMILES: CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Compound: Dienochlor
SMILES: ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
Compound: amobam
SMILES: [NH4+].[NH4+].[S-]C(=S)NCCNC([S-])=S
Compound: propineb
SMILES: [Zn++].CC(CNC([S-])=S)NC([S-])=S
Compound: Benfuresate
SMILES: CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1
Compound: bispyribac-sodium
SMILES: [Na+].COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1
Compound: diclomezine
SMILES: Cc1c(Cl)cc(cc1Cl)-c1ccc(=O)[nH]n1
Compound: Phyllalbine
SMILES: COc1cc(ccc1O)C(=O)O[C@H]1CC2CCC(C1)N2C
Compound: difenoconazole
SMILES: CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
Compound: etridiazole
SMILES: CCOc1nc(ns1)C(Cl)(Cl)Cl
Compound: fludioxonil
SMILES: C1=CC=C2C(=C1C3=CNC=C3C#N)OC(O2)(F)F
Compound: fluopicolide
SMILES: FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1
Compound: Flurprimidol
SMILES: CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1
Compound: imibenconazole
SMILES: C1=C(C=CC(=C1)CSC(CN2N=CN=C2)=NC3=C(C=C(C=C3)Cl)Cl)Cl
Compound: Imicyafos
SMILES: CCCSP(=O)(OCC)N1CCN(CC)\C1=N/C#N
Compound: Indanofan
SMILES: CCC1(CC2(CO2)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O
Compound: Phyllanthin
SMILES: COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1
Compound: ipconazole
SMILES: CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
Compound: Maleic hydrazide
SMILES: O=c1ccc(=O)[nH][nH]1
Compound: mepiquat chloride
SMILES: [Cl-].C1CCCC[N+]1(C)C
Compound: metconazole
SMILES: CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
Compound: Oxyquinoline sulfate
SMILES: C1=CC=C2C(N=CC=C2)=C1O.S(O)(O)(=O)=O.C3=CC=C4C(N=CC=C4)=C3O
Compound: Penoxsulam
SMILES: COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
Compound: probenazole
SMILES: C=CCOC1=NS(=O)(=O)c2ccccc12
Compound: Pyriftalid
SMILES: COc1cc(OC)nc(Sc2cccc3C(C)OC(=O)c23)n1
Compound: Phyllanthostatin A
SMILES: COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4OCOc4c3)c2cc1OC
Compound: pyriminobac-methyl
SMILES: CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1
Compound: tricyclazole
SMILES: Cc1cccc2sc3nncn3c12
Compound: triflumizole
SMILES: CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
Compound: uniconazole P
SMILES: CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1
Compound: Oxadiazon
SMILES: CC(C)Oc1cc(c(Cl)cc1Cl)-n1nc(oc1=O)C(C)(C)C
Compound: cafenstrole
SMILES: C1(=C(C(=CC(=C1)C)C)S(C2=NN(C=N2)C(N(CC)CC)=O)(=O)=O)C
Compound: cymoxanil
SMILES: CCNC(=O)NC(=O)C(=NOC)C#N
Compound: Phyllodulcin
SMILES: COc1ccc(cc1O)[C@H]1Cc2cccc(O)c2C(=O)O1
Compound: Etobenzanid
SMILES: CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl
Compound: Fentrazamide
SMILES: CCN(C1CCCCC1)C(=O)n1nnn(-c2ccccc2Cl)c1=O
Compound: flutolanil
SMILES: CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
Compound: thifluzamide
SMILES: Cc1nc(c(s1)C(=O)Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F
Compound: Furamethrin
SMILES: CC(C)=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C
Compound: Chlorophacinone
SMILES: Clc1ccc(cc1)C(C(=O)C1C(=O)c2ccccc2C1=O)c1ccccc1
Compound: cyflufenamid
SMILES: Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F
Compound: diclocymet
SMILES: C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
Compound: flusulfamide
SMILES: [O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1
Compound: Metaflumizone
SMILES: FC(F)(F)Oc1ccc(NC(=O)N\N=C(\Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1
Compound: Empenthrin
SMILES: CC\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C
Compound: 2-methyl-4-chlorophenoxybutyric acid
SMILES: Cc1cc(Cl)ccc1OCCCC(O)=O
Compound: Clomeprop
SMILES: CC(Oc1cc(Cl)c(C)c(Cl)c1)C(=O)Nc1ccccc1
Compound: Ethychlozate
SMILES: CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12
Compound: 1-naphthaleneacetamide
SMILES: C1=CC=C2C(=C1)C(=CC=C2)CC(N)=O
Compound: 1-Naphthaleneacetic acid sodium salt
SMILES: [Na+].[O-]C(=O)Cc1cccc2ccccc12
Compound: Dimethametryn
SMILES: CCNc1nc(NC(C)C(C)C)nc(SC)n1
Compound: Prohydrojasmon
SMILES: CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O
Compound: Sethoxydim
SMILES: CCCC(=N/OCC)\C1=C(O)CC(CC(C)SCC)CC1=O
Compound: Tepraloxydim
SMILES: CCC(=N/OC\C=C\Cl)\C1=C(O)CC(CC1=O)C1CCOCC1
Compound: trinexapac-ethyl
SMILES: C/1(\C(CC(CC1=O)C(OCC)=O)=O)=C(\C2CC2)/O
Compound: Flupoxam
SMILES: NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1
Compound: phyllospadine
SMILES: COc1c(O)c(C2CCCN2C)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: cyenopyrafen
SMILES: C1(=CC=C(C=C1)/C(=C(/C2=C(C(=NN2C)C)C)\OC(C(C)(C)C)=O)/C#N)C(C)(C)C
Compound: ioxynil
SMILES: Oc1c(I)cc(cc1I)C#N
Compound: boscalid
SMILES: Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl
Compound: mepronil
SMILES: CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1
Compound: diflufenican
SMILES: Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1
Compound: tiadinil
SMILES: Cc1nnsc1C(=O)Nc1ccc(C)c(Cl)c1
Compound: fluoroimide
SMILES: Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O
Compound: Ethiprole
SMILES: CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Compound: pyraflufen-ethyl
SMILES: C1(=C(C=C(C(=C1)OCC(OCC)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C
Compound: Benzofenap
SMILES: Cc1nn(C)c(OCC(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)c(C)c1Cl
Compound: Physalien
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
Compound: pyrazoxyfen
SMILES: C1(=CC=CC=C1)C(COC=2N(N=C(C2C(C3=CC=C(C=C3Cl)Cl)=O)C)C)=O
Compound: metominostrobin
SMILES: CNC(=O)C(=N\OC)\c1ccccc1Oc1ccccc1
Compound: orysastrobin
SMILES: CNC(=O)C(=N\OC)\c1ccccc1CO\N=C(/C)\C(=N\OC)\C(\C)=N\OC
Compound: trifloxystrobin
SMILES: CO\N=C(\C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F
Compound: glyphosate-isopropylammonium
SMILES: O=C(O)CNCP(=O)(O)O.NC(C)C
Compound: Glyphosate-monoammonium
SMILES: N.OC(=O)CNCP(O)(O)=O
Compound: thallium sulfate
SMILES: [Tl+].[Tl+].[O-]S([O-])(=O)=O
Compound: Iminoctadine acetate
SMILES: N(CCCCCCCCNC(=N)N)CCCCCCCCNC(N)=N.CC(O)=O.CC(O)=O.CC(O)=O
Compound: chloridazon
SMILES: Nc1cnn(-c2ccccc2)c(=O)c1Cl
Compound: Oxaziclomefone
SMILES: CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1
Compound: cyazofamid
SMILES: CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N
Compound: dithianon
SMILES: O=c1c2ccccc2c(=O)c2sc(C#N)c(sc12)C#N
Compound: fluazinam
SMILES: [O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F
Compound: ferimzone
SMILES: C\C(=N\Nc1nc(C)cc(C)n1)c1ccccc1C
Compound: Pyriprole
SMILES: FC(F)Sc1c(nn(c1NCc1ccccn1)-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
Compound: amisulbrom
SMILES: CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12
Compound: Butralin
SMILES: CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
Compound: dimethomorph
SMILES: COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1
Compound: Quinoclamin
SMILES: NC1=C(Cl)C(=O)c2ccccc2C1=O
Compound: Physcion 8-glucoside
SMILES: COc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(C)cc3C(=O)c2c1
Compound: chlormequat
SMILES: [N+](CCCl)(C)(C)C
Compound: Calcium formate
SMILES: [Ca++].[O-]C=O.[O-]C=O
Compound: pentoxazone
SMILES: C1(=C(C=C(C(=C1)N2C(OC(C2=O)=C(C)C)=O)F)Cl)OC3CCCC3
Compound: fenhexamid
SMILES: CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl
Compound: Bentazone-sodium
SMILES: [Na+].CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O
Compound: Bromadiolone
SMILES: OC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(cc1)-c1ccc(Br)cc1
Compound: dicamba
SMILES: C1(=CC=C(C(=C1OC)C(O)=O)Cl)Cl
Compound: Coumafuryl
SMILES: CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
Compound: Dalapon
SMILES: CC(Cl)(Cl)C(O)=O
Compound: Physoperuvine
SMILES: CN1C2CCC1(O)CCC2
Compound: Sodium oleate
SMILES: [Na+].CCCCCCCC\C=C/CCCCCCCC([O-])=O
Compound: forchlorfenuron
SMILES: ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1
Compound: potassium hydrogencarbonate
SMILES: [K+].OC([O-])=O
Compound: Cyhalofop-butyl
SMILES: CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
Compound: Monoammonium glycyrrhizinate
SMILES: N.C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
Compound: Pyraclonil
SMILES: CN(CC#C)c1c(cnn1-c1nn2CCCCc2c1Cl)C#N
Compound: 4-Dimethylamino-L-phenylalanine
SMILES: CN(C)c1ccc(C[C@H](N)C(O)=O)cc1
Compound: L-Homotyrosine
SMILES: N[C@@H](CCc1ccc(O)cc1)C(O)=O
Compound: Thiadiazin
SMILES: CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1
Compound: 12-deoxynogalonic acid
SMILES: CC(=O)CC(=O)c1c(CC(O)=O)cc2Cc3cccc(O)c3C(=O)c2c1O
Compound: nogalaviketone
SMILES: COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@]1(C)O
Compound: Nogalavinone
SMILES: COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O
Compound: 1-OH-Nogalamycinone
SMILES: COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O
Compound: epsilon-Rhodomycin T
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC
Compound: 15-Demethoxy-epsilon-rhodomycin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O
Compound: beta-Rhodomycin
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O
Compound: Physovenine
SMILES: CNC(=O)Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1
Compound: Calcium arsenate
SMILES: [As](=O)([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[As](=O)([O-])([O-])[O-]
Compound: lead arsenate
SMILES: [Pb++].O[As]([O-])([O-])=O
Compound: Mercuric oxide
SMILES: [O--].[Hg++]
Compound: Dinoterb
SMILES: CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Compound: UWM6
SMILES: C[C@]1(O)CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1
Compound: 2,3-Dehydro-UWM6
SMILES: CC1=CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1
Compound: jadomycin A
SMILES: C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O
Compound: C1'-C9-Glycosylated UWM6
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2cc3C4C(=O)C[C@](C)(O)C[C@@]4(O)CC(=O)c3c(O)c2c1O
Compound: 11-Deoxylandomycinone
SMILES: Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2cccc(O)c2C3=O)c1
Compound: Landomycin H
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12
Compound: Landomycin E
SMILES: C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](Oc3ccc(O)c4C(=O)C5=C([C@H](O)Cc6cc(C)cc(O)c56)C(=O)c34)O[C@@H]2C)O[C@H](C)[C@H]1O
Compound: Brodifacoum
SMILES: Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccc(Br)cc2)c(=O)oc2ccccc12
Compound: Difethialone
SMILES: Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccc(Br)cc2)c(=O)sc2ccccc12
Compound: Flocoumafen
SMILES: Oc1c(C2CC(Cc3ccccc23)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12
Compound: Bromethalin
SMILES: CN(c1c(Br)cc(Br)cc1Br)c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O
Compound: Diphenadione
SMILES: O=C(C(c1ccccc1)c1ccccc1)C1C(=O)c2ccccc2C1=O
Compound: (-)-Jasmonoyl-L-isoleucine
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O)CCC1=O
Compound: azaconazole
SMILES: Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1
Compound: Bensulide
SMILES: CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
Compound: bromuconazole
SMILES: N1(N=CN=C1)CC2(CC(CO2)Br)C=3C(=CC(=CC3)Cl)Cl
Compound: Butroxydim
SMILES: CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(\C(CC)=N\OCC)=C(O)C2)c1C
Compound: Chloralose
SMILES: OCC(O)[C@H]1OC2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl
Compound: Chlorphonium chloride
SMILES: [Cl-].CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl
Compound: Decaketide tricyclic intermediate
SMILES: CC(=O)CC(=O)c1c(CC(O)=O)cc2cc3cc(O)cc(O)c3c(O)c2c1O
Compound: 3A-Deolivosylpremithramycin B
SMILES: CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O
Compound: Mithramycin DK
SMILES: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(C)=O
Compound: Copper hydroxide
SMILES: [OH-].[OH-].[Cu++]
Compound: cuprous oxide
SMILES: [O-2].[Cu+].[Cu+]
Compound: all-trans-phytoene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: Difenzoquat
SMILES: Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1
Compound: dimethachlor
SMILES: COCCN(C(=O)CCl)c1c(C)cccc1C
Compound: Dimethipin
SMILES: CC1=C(C)S(=O)(=O)CCS1(=O)=O
Compound: Dinobuton
SMILES: CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: Diphenamid
SMILES: CN(C)C(=O)C(c1ccccc1)c1ccccc1
Compound: Endothal-disodium
SMILES: [Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O
Compound: fentin acetate
SMILES: CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: Fluchloralin
SMILES: CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: flufenacet
SMILES: CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1
Compound: Fluoroglycofen
SMILES: OC(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
Compound: flusilazole
SMILES: C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
Compound: Fluxofenim
SMILES: FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1
Compound: fomesafen
SMILES: C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)NS(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F
Compound: fuberidazole
SMILES: c1coc(c1)-c1nc2ccccc2[nH]1
Compound: Ioxynil octanoate
SMILES: CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N
Compound: MCPA-thioethyl
SMILES: CCSC(=O)COc1ccc(Cl)cc1C
Compound: Mefluidide
SMILES: CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
Compound: metaldehyde
SMILES: CC1OC(C)OC(C)OC(C)O1
Compound: Methacrifos
SMILES: COC(=O)C(\C)=C\OP(=S)(OC)OC
Compound: methasulfocarb
SMILES: CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1
Compound: nabam
SMILES: [Na+].[Na+].[S-]C(=S)NCCNC([S-])=S
Compound: nitrapyrin
SMILES: C1=C(N=C(C=C1)Cl)C(Cl)(Cl)Cl
Compound: octhilinone
SMILES: CCCCCCCCn1sccc1=O
Compound: oxadixyl
SMILES: COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C
Compound: captafol
SMILES: ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
Compound: Pebulate
SMILES: CCCCN(CC)C(=O)SCCC
Compound: Phytolaccoside B
SMILES: COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: Piperophos
SMILES: CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
Compound: prosulfocarb
SMILES: CCCN(CCC)C(=O)SCc1ccccc1
Compound: pyrazophos
SMILES: CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
Compound: quizalofop-P-tefuryl
SMILES: C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC4CCCO4)=O)C
Compound: sulfluramid
SMILES: CCNS(=O)(=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: 2,3,6-TBA
SMILES: C1=CC(=C(C(=C1Cl)C(O)=O)Cl)Cl
Compound: terbumeton
SMILES: CCNc1nc(NC(C)(C)C)nc(OC)n1
Compound: tralkoxydim
SMILES: CCO\N=C(CC)\C1=C(O)CC(CC1=O)c1c(C)cc(C)cc1C
Compound: alloxydim
SMILES: C1(C(C(C(=C(C1)O)/C(/CCC)=N/OCC=C)=O)C(OC)=O)(C)C
Compound: Ammonium sulfamate
SMILES: [NH4+].NS([O-])(=O)=O
Compound: benazolin
SMILES: C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl
Compound: bupirimate
SMILES: CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
Compound: chlorimuron
SMILES: C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(O)=O)(=O)=O)=O)Cl
Compound: 8-D-Olivosyl-landomycin
SMILES: C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12
Compound: Cycloate
SMILES: CCSC(=O)N(CC)C1CCCCC1
Compound: Dichlormid
SMILES: ClC(Cl)C(=O)N(CC=C)CC=C
Compound: Dimefuron
SMILES: CN(C)C(=O)Nc1ccc(c(Cl)c1)-n1nc(oc1=O)C(C)(C)C
Compound: dimethirimol
SMILES: CCCCc1c(C)nc(nc1O)N(C)C
Compound: Dinitramine
SMILES: CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: phytuberin
SMILES: CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1
Compound: dodemorph
SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1
Compound: Flamprop-M
SMILES: C[C@@H](N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C(O)=O
Compound: Fosamine
SMILES: CCOP(O)(=O)C(N)=O
Compound: Methyldymron
SMILES: CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1
Compound: Metobromuron
SMILES: CON(C)C(=O)Nc1ccc(Br)cc1
Compound: Monolinuron
SMILES: CON(C)C(=O)Nc1ccc(Cl)cc1
Compound: MGK 264
SMILES: CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
Compound: 5,10-Methylene-H4SPT
SMILES: C[C@@H]1[C@H]2[C@H](C)Nc3[nH]c(N)nc(=O)c3N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)OC(CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1
Compound: Pyridate
SMILES: CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1
Compound: pyrifenox
SMILES: CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl
Compound: Pyrithiobac-sodium
SMILES: [Na+].COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1
Compound: quinclorac
SMILES: C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl
Compound: spirotetramat
SMILES: C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2OC(OCC)=O)CCC(CC3)OC)=O
Compound: TCA-sodium
SMILES: [Na+].[O-]C(=O)C(Cl)(Cl)Cl
Compound: Thidiazuron
SMILES: O=C(Nc1cnns1)Nc1ccccc1
Compound: Tri-allate
SMILES: CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
Compound: Trietazine
SMILES: CCNc1nc(Cl)nc(n1)N(CC)CC
Compound: trans-piceid
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: chlorotoluron
SMILES: CN(C)C(=O)Nc1ccc(C)c(Cl)c1
Compound: Cinosulfuron
SMILES: COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
Compound: Cloxyfonac-sodium
SMILES: [Na+].OCc1cc(Cl)ccc1OCC([O-])=O
Compound: Diclosulam
SMILES: CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl
Compound: Landomycin J
SMILES: C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](Oc3ccc(O)c4C(=O)C5=C([C@H](O)Cc6cc(C)cc(O)c56)C(=O)c34)O[C@@H]2C)O[C@H](C)[C@H]1O
Compound: Dikegulac
SMILES: CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C(O)=O
Compound: Dithiopyr
SMILES: CSC(=O)c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F
Compound: Ethalfluralin
SMILES: CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: ethirimol
SMILES: CCCCc1c(C)[nH]c(NCC)nc1=O
Compound: Picein
SMILES: CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: Ethyl 3-(N-butylacetamido)propionate
SMILES: CCCCN(CCC(=O)OCC)C(C)=O
Compound: Fenchlorazole-ethyl
SMILES: CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
Compound: Fenclorim
SMILES: Clc1cc(Cl)nc(n1)-c1ccccc1
Compound: fenfuram
SMILES: Cc1occc1C(=O)Nc1ccccc1
Compound: Propylmalonyl-CoA
SMILES: CCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(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: (R)-DNPA
SMILES: CC1=C2C(=O)c3c(O)cccc3C=C2C[C@H](CC(O)=O)O1
Compound: Griseophenone C
SMILES: COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1
Compound: Griseophenone B
SMILES: COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl
Compound: Dehydrogriseofulvin
SMILES: COc1cc(OC)c(Cl)c2O[C@@]3(C(=O)c12)C(C)=CC(=O)C=C3OC
Compound: picolinamide
SMILES: NC(=O)c1ccccn1
Compound: Prechromomycin B
SMILES: CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O
Compound: R1128A
SMILES: CCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12
Compound: R1128B
SMILES: CCCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12
Compound: R1128C
SMILES: CC(C)CCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12
Compound: R1128D
SMILES: CCCCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12
Compound: Spiramycin III
SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC
Compound: Mycinamicin I
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: Chalcolactone
SMILES: C[C@H]1C[C@@H](C)C(=O)\C=C\C=C\[C@H](C)[C@@H](C)OC(=O)CC(=O)[C@H](C)[C@H]1O
Compound: Flumetralin
SMILES: CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: Florasulam
SMILES: COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F
Compound: flucarbazone-sodium
SMILES: [Na+].C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC
Compound: Flumetsulam
SMILES: Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F
Compound: fluometuron
SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
Compound: Flupropanate
SMILES: OC(=O)C(F)(F)C(F)F
Compound: Flupyrsulfuron-methyl sodium
SMILES: [NaH].COC(=O)c1ccc(nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F
Compound: Flurecol
SMILES: OC(=O)C1(O)c2ccccc2-c2ccccc12
Compound: Fluridone
SMILES: Cn1cc(-c2ccccc2)c(=O)c(c1)-c1cccc(c1)C(F)(F)F
Compound: fluroxypyr
SMILES: Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl
Compound: fluthiacet
SMILES: C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)O)Cl)F)=O
Compound: folpet
SMILES: ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O
Compound: 2-(Octylthio)ethanol
SMILES: CCCCCCCCSCCO
Compound: Imazethapyr
SMILES: CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(O)=O
Compound: iprovalicarb
SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)c1ccc(C)cc1
Compound: Metosulam
SMILES: COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl
Compound: Nitrothal-isopropyl
SMILES: CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C
Compound: Oxabetrinil
SMILES: N#C\C(c1ccccc1)=N\OCC1OCCO1
Compound: Oxine-copper
SMILES: [Cu++].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
Compound: Oxyfluorfen
SMILES: CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
Compound: Picrasin C
SMILES: CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(C)=O)[C@]23C
Compound: Pentanochlor
SMILES: CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1
Compound: Primisulfuron
SMILES: OC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
Compound: Prodiamine
SMILES: CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Compound: propamocarb
SMILES: CCCOC(=O)NCCCN(C)C
Compound: propaquizafop
SMILES: C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C
Compound: propham
SMILES: C1=CC=CC(=C1)NC(OC(C)C)=O
Compound: Pyrazosulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C(O)=O)n1
Compound: pyriminobac
SMILES: CON=C(C)C1=C(C(O)=O)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1
Compound: quinoxyfen
SMILES: Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
Compound: Spinetoram
SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@@H]4[C@@H](C=C5C4CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]4CC[C@@H]([C@@H](C)O4)N(C)C)[C@@H](C)C5=O)[C@@H]3C2)[C@@H]1OC
Compound: sulfometuron
SMILES: CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(O)=O)=N1
Compound: tebutam
SMILES: CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C
Compound: tecnazene
SMILES: [O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl
Compound: Tiocarbazil
SMILES: CCC(C)N(C(C)CC)C(=O)SCc1ccccc1
Compound: triflusulfuron-methyl
SMILES: C1=CC=C(C(=C1C(OC)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C
Compound: Methylselenopyruvate
SMILES: C[Se]CC(=O)C(O)=O
Compound: picrotin
SMILES: [C@]123[C@]4([C@@]([C@@H]5[C@H](C(O)(C)C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C
Compound: Methylselenocysteine Se-oxide
SMILES: C[Se](=O)C[C@H](N)C(O)=O
Compound: Aldoxycarb
SMILES: CNC(=O)O\N=C\C(C)(C)S(C)(=O)=O
Compound: benodanil
SMILES: Ic1ccccc1C(=O)Nc1ccccc1
Compound: Chloraniformethan
SMILES: Clc1ccc(NC(NC=O)C(Cl)(Cl)Cl)cc1Cl
Compound: Cyprofuram
SMILES: Clc1cccc(c1)N(C1CCOC1=O)C(=O)C1CC1
Compound: Furmecyclox
SMILES: CON(C1CCCCC1)C(=O)c1cc(C)oc1C
Compound: Mebenil
SMILES: Cc1ccccc1C(=O)Nc1ccccc1
Compound: Pyracarbolid
SMILES: CC1=C(CCCO1)C(=O)Nc1ccccc1
Compound: Trichlamide
SMILES: CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl
Compound: Cypendazole
SMILES: COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N
Compound: picrotoxinin
SMILES: [C@]123[C@]4([C@@]([C@@H]5[C@H](C(C)=C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C
Compound: thiophanate
SMILES: CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC
Compound: Furconazole-cis
SMILES: FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Compound: Fluoromidine
SMILES: FC(F)(F)c1nc2ncc(Cl)cc2[nH]1
Compound: Myclozolin
SMILES: COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: Dinocton 6
SMILES: COC(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: Carbamorph
SMILES: CN(C)C(=S)SCN1CCOCC1
Compound: Benquinox
SMILES: ON=C1C=CC(C=C1)=NNC(=O)c1ccccc1
Compound: Ditalimfos
SMILES: CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O
Compound: Phosdiphen
SMILES: CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
Compound: Triamiphos
SMILES: CN(C)P(=O)(N(C)C)n1nc(nc1N)-c1ccccc1
Compound: (+)-pilocarpine
SMILES: CC[C@H]1[C@H](COC1=O)Cc1cncn1C
Compound: Dichlozoline
SMILES: CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: Drazoxolon
SMILES: CC1=NOC(=O)C\1=N/Nc1ccccc1Cl
Compound: Buthiobate
SMILES: CCCCS\C(SCc1ccc(cc1)C(C)(C)C)=N/c1cccnc1