Datasets:
ChemID stringlengths 5 5 | CAS stringlengths 7 21 | Original_SMILES stringlengths 9 227 | preferred_name stringlengths 3 56 | dsstox_substance_id stringlengths 13 27 | dsstox_compound_id stringlengths 9 29 | Canonical_QSARr stringlengths 12 167 | InChI_Code_QSARr stringlengths 39 350 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 7
values | Salt_Solvent_ID stringclasses 6
values | Clint stringlengths 3 21 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 3 | SMILES_original stringlengths 12 167 | SMILES_canonical stringlengths 9 167 | structure_key stringlengths 13 171 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 2 551 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10006 | 94-75-7 | OC(=O)COc1ccc(Cl)cc1Cl | 2,4-Dichlorophenoxyacetic acid | DTXSID0020442 | DTXCID80442 | OC(=O)COC1C=CC(Cl)=CC=1Cl | InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | OVSKIKFHRZPJSS-UHFFFAOYSA-N | 0 | -7.0 | 1 | 6 | OC(=O)COC1C=CC(Cl)=CC=1Cl | O=C(O)COc1ccc(Cl)cc1Cl | ["O=C(O)COc1ccc(Cl)cc1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 6 | 1 | |
10007 | 330-54-1 | CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1 | Diuron | DTXSID0020446 | DTXCID00446 | CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) | XMTQQYYKAHVGBJ-UHFFFAOYSA-N | 0 | 1.0845762779343309 | 1 | 7 | CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 | CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | ["CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 7 | 1 | |
10008 | 51-28-5 | [O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O | 2,4-Dinitrophenol | DTXSID0020523 | DTXCID80523 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | UFBJCMHMOXMLKC-UHFFFAOYSA-N | 0 | -7.0 | 1 | 8 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | ["O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 8 | 1 | |
10009 | 121-14-2 | Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O | 2,4-Dinitrotoluene | DTXSID0020529 | DTXCID60529 | CC1C=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 | RMBFBMJGBANMMK-UHFFFAOYSA-N | 0 | -7.0 | 1 | 9 | CC1C=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O | Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | ["Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 9 | 1 | |
10017 | 94-59-7 | C=CCc1ccc2OCOc2c1 | Safrole | DTXSID0021254 | DTXCID601254 | C=CCC1C=C2OCOC2=CC=1 | InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 | ZMQAAUBTXCXRIC-UHFFFAOYSA-N | 0 | 1.1499577088910593 | 1 | 17 | C=CCC1C=C2OCOC2=CC=1 | C=CCc1ccc2c(c1)OCO2 | ["C=CCc1ccc2c(c1)OCO2"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 17 | 1 | |
10019 | 148-79-8 | c1[n]c(c[s]1)-c1[nH]c2ccccc2[n]1 | Thiabendazole | DTXSID0021337 | DTXCID401337 | C1=NC(=CS1)C1NC2C=CC=CC=2N=1 | InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) | WJCNZQLZVWNLKY-UHFFFAOYSA-N | 0 | -7.0 | 1 | 19 | C1=NC(=CS1)C1NC2C=CC=CC=2N=1 | c1ccc2[nH]c(-c3cscn3)nc2c1 | ["c1ccc2[nH]c(-c3cscn3)nc2c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 19 | 1 | |
10037 | 55219-65-3 | CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)[n]1c[n]c[n]1 | Triadimenol | DTXSID0032493 | DTXCID8012493 | CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 | InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 | BAZVSMNPJJMILC-UHFFFAOYSA-N | 0 | -7.0 | 1 | 37 | CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 | CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | ["CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 37 | 1 | |
10039 | 131860-33-8 | COC(=O)/C(=C/OC)/c1ccccc1Oc1cc([n]c[n]1)Oc1ccccc1C#N | Azoxystrobin | DTXSID0032520 | DTXCID8012520 | COC(=O)C(=COC)C1=CC=CC=C1OC1=CC(=NC=N1)OC1=CC=CC=C1C#N | InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 | WFDXOXNFNRHQEC-UHFFFAOYSA-N | 0 | 1.5104109480101768 | 1 | 39 | COC(=O)C(=COC)C1=CC=CC=C1OC1=CC(=NC=N1)OC1=CC=CC=C1C#N | COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 | ["COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 39 | 1 | |
10041 | 51338-27-3 | COC(=O)C(C)Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl | Methyl (RS)-2-[4-(2,4-dichlorophenoxy)phenoxy]propionate | DTXSID0032605 | DTXCID8012605 | COC(=O)C(C)OC1C=CC(=CC=1)OC1=CC=C(Cl)C=C1Cl | InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 | BACHBFVBHLGWSL-UHFFFAOYSA-N | 0 | 0.8095597146352677 | 1 | 41 | COC(=O)C(C)OC1C=CC(=CC=1)OC1=CC=C(Cl)C=C1Cl | COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 | ["COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 41 | 1 | |
10044 | 119168-77-3 | CCc1[n][n](C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl | Tebufenpyrad | DTXSID0034223 | DTXCID8014223 | CCC1=NN(C)C(C(=O)NCC2C=CC(=CC=2)C(C)(C)C)=C1Cl | InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) | ZZYSLNWGKKDOML-UHFFFAOYSA-N | 0 | 1.2024883170600933 | 1 | 44 | CCC1=NN(C)C(C(=O)NCC2C=CC(=CC=2)C(C)(C)C)=C1Cl | CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl | ["CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 44 | 1 | |
10046 | 135410-20-7 | C/C(=N\C#N)/N(C)Cc1c[n]c(Cl)cc1 | Acetamiprid | DTXSID0034300 | DTXCID7032422 | CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1 | InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 | WCXDHFDTOYPNIE-UHFFFAOYSA-N | 0 | -7.0 | 1 | 46 | CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1 | CC(=NC#N)N(C)Cc1ccc(Cl)nc1 | ["CC(=NC#N)N(C)Cc1ccc(Cl)nc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 46 | 1 | |
10047 | 219714-96-2 | COc1[n]cc(OC)c2[n]c(NS(=O)(=O)c3c(cccc3C(F)(F)F)OCC(F)F)[n][n]21 | Penoxsulam | DTXSID0034803 | DTXCID8014803 | COC1=NC=C(OC)C2=NC(NS(=O)(=O)C3C(=CC=CC=3C(F)(F)F)OCC(F)F)=NN21 | InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) | SYJGKVOENHZYMQ-UHFFFAOYSA-N | 0 | -7.0 | 1 | 47 | COC1=NC=C(OC)C2=NC(NS(=O)(=O)C3C(=CC=CC=3C(F)(F)F)OCC(F)F)=NN21 | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | ["COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 47 | 1 | |
10049 | 98886-44-3 | CC(CC)SP(=O)(OCC)N1CCSC1=O | Fosthiazate | DTXSID0034930 | DTXCID8014930 | CC(CC)SP(=O)(OCC)N1CCSC1=O | InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 | DUFVKSUJRWYZQP-UHFFFAOYSA-N | 0 | -7.0 | 1 | 49 | CC(CC)SP(=O)(OCC)N1CCSC1=O | CCOP(=O)(SC(C)CC)N1CCSC1=O | ["CCOP(=O)(SC(C)CC)N1CCSC1=O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 49 | 1 | |
10051 | 116-06-3 | CNC(=O)ON=CC(C)(C)SC | Aldicarb | DTXSID0039223 | DTXCID1039 | CNC(=O)ON=CC(C)(C)SC | InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) | QGLZXHRNAYXIBU-UHFFFAOYSA-N | 0 | -0.12493873660829993 | 1 | 51 | CNC(=O)ON=CC(C)(C)SC | CNC(=O)ON=CC(C)(C)SC | ["CNC(=O)ON=CC(C)(C)SC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 51 | 1 | |
10066 | 115-86-6 | O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 | Triphenyl phosphate | DTXSID1021952 | DTXCID201952 | O=P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1 | InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H | XZZNDPSIHUTMOC-UHFFFAOYSA-N | 0 | 1.4222614508136027 | 1 | 66 | O=P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1 | O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 | ["O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 66 | 1 | |
10069 | 15972-60-8 | COCN(C(=O)CCl)c1c(CC)cccc1CC | Alachlor | DTXSID1022265 | DTXCID402265 | COCN(C(=O)CCl)C1C(CC)=CC=CC=1CC | InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 | XCSGPAVHZFQHGE-UHFFFAOYSA-N | 0 | 1.7986506454452689 | 1 | 69 | COCN(C(=O)CCl)C1C(CC)=CC=CC=1CC | CCc1cccc(CC)c1N(COC)C(=O)CCl | ["CCc1cccc(CC)c1N(COC)C(=O)CCl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 69 | 1 | |
10074 | 21725-46-2 | CCNc1[n]c(Cl)[n]c(NC(C)(C)C#N)[n]1 | Cyanazine | DTXSID1023990 | DTXCID803990 | CCNC1N=C(Cl)N=C(NC(C)(C)C#N)N=1 | InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) | MZZBPDKVEFVLFF-UHFFFAOYSA-N | 0 | 0.4996870826184038 | 1 | 74 | CCNC1N=C(Cl)N=C(NC(C)(C)C#N)N=1 | CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | ["CCNc1nc(Cl)nc(NC(C)(C)C#N)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 74 | 1 | |
10076 | 78-48-8 | CCCCSP(=O)(SCCCC)SCCCC | Tribufos | DTXSID1024174 | DTXCID304174 | CCCCSP(=O)(SCCCC)SCCCC | InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 | ZOKXUAHZSKEQSS-UHFFFAOYSA-N | 0 | 2.097222592519901 | 1 | 76 | CCCCSP(=O)(SCCCC)SCCCC | CCCCSP(=O)(SCCCC)SCCCC | ["CCCCSP(=O)(SCCCC)SCCCC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 76 | 1 | |
10078 | 23564-05-8 | COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC | Thiophanate-methyl | DTXSID1024338 | DTXCID104338 | COC(=O)NC(=S)NC1C=CC=CC=1NC(=S)NC(=O)OC | InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) | QGHREAKMXXNCOA-UHFFFAOYSA-N | 0 | 0.3926969532596657 | 1 | 78 | COC(=O)NC(=S)NC1C=CC=CC=1NC(=S)NC(=O)OC | COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC | ["COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 78 | 1 | |
10081 | 121552-61-2 | Cc1cc([n]c(Nc2ccccc2)[n]1)C1CC1 | Cyprodinil | DTXSID1032359 | DTXCID9012359 | CC1C=C(N=C(NC2C=CC=CC=2)N=1)C1CC1 | InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) | HAORKNGNJCEJBX-UHFFFAOYSA-N | 0 | 1.5771469848275248 | 1 | 81 | CC1C=C(N=C(NC2C=CC=CC=2)N=1)C1CC1 | Cc1cc(C2CC2)nc(Nc2ccccc2)n1 | ["Cc1cc(C2CC2)nc(Nc2ccccc2)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 81 | 1 | |
10082 | 96182-53-5 | CCOP(=S)(Oc1c[n]c([n]c1)C(C)(C)C)OC(C)C | Tebupirimfos | DTXSID1032482 | DTXCID9012482 | CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C | InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3 | AWYOMXWDGWUJHS-UHFFFAOYSA-N | 0 | 1.3548764225162337 | 1 | 82 | CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C | CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C | ["CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 82 | 1 | |
10083 | 117718-60-2 | CC(C)Cc1c(C2=NCCS2)c([n]c(C(F)F)c1C(=O)OC)C(F)(F)F | Thiazopyr | DTXSID1032488 | DTXCID9012488 | CC(C)CC1=C(C(=O)OC)C(=NC(=C1C1=NCCS1)C(F)(F)F)C(F)F | InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3 | YIJZJEYQBAAWRJ-UHFFFAOYSA-N | 0 | 1.6180480967120925 | 1 | 83 | CC(C)CC1=C(C(=O)OC)C(=NC(=C1C1=NCCS1)C(F)(F)F)C(F)F | COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C | ["COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 83 | 1 | |
10090 | 118134-30-8 | CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC | Spiroxamine | DTXSID1034212 | DTXCID9014212 | CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC | InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 | PUYXTUJWRLOUCW-UHFFFAOYSA-N | 0 | 0.5250448070368452 | 1 | 90 | CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC | CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1 | ["CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 90 | 1 | |
10094 | 3739-38-6 | OC(=O)c1cc(ccc1)Oc1ccccc1 | 3-Phenoxybenzoic acid | DTXSID1038321 | DTXCID9018321 | OC(=O)C1=CC(=CC=C1)OC1C=CC=CC=1 | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) | NXTDJHZGHOFSQG-UHFFFAOYSA-N | 0 | -7.0 | 1 | 94 | OC(=O)C1=CC(=CC=C1)OC1C=CC=CC=1 | O=C(O)c1cccc(Oc2ccccc2)c1 | ["O=C(O)c1cccc(Oc2ccccc2)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 94 | 1 | |
10096 | 15676-16-1 | CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O | Sulpiride | DTXSID1042574 | DTXCID9022574 | CCN1CCCC1CNC(=O)C1C=C(C=CC=1OC)S(N)(=O)=O | InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) | BGRJTUBHPOOWDU-UHFFFAOYSA-N | 0 | -7.0 | 1 | 96 | CCN1CCCC1CNC(=O)C1C=C(C=CC=1OC)S(N)(=O)=O | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | ["CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 96 | 1 | |
10102 | 103-90-2 | CC(=O)Nc1ccc(O)cc1 | Acetaminophen | DTXSID2020006 | DTXCID606 | CC(=O)NC1C=CC(O)=CC=1 | InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) | RZVAJINKPMORJF-UHFFFAOYSA-N | 0 | 0.3877456596088637 | 1 | 102 | CC(=O)NC1C=CC(O)=CC=1 | CC(=O)Nc1ccc(O)cc1 | ["CC(=O)Nc1ccc(O)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 102 | 1 | |
10106 | 23950-58-5 | CC(C)(C#C)NC(=O)c1cc(Cl)cc(Cl)c1 | Propyzamide | DTXSID2020420 | DTXCID80420 | CC(C)(C#C)NC(=O)C1C=C(Cl)C=C(Cl)C=1 | InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) | PHNUZKMIPFFYSO-UHFFFAOYSA-N | 0 | 0.7323937598229685 | 1 | 106 | CC(C)(C#C)NC(=O)C1C=C(Cl)C=C(Cl)C=1 | C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 | ["C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 106 | 1 | |
10116 | 132-64-9 | c1cccc2oc3ccccc3c21 | Dibenzofuran | DTXSID2021993 | DTXCID801993 | C1=CC=CC2OC3=CC=CC=C3C=21 | InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | TXCDCPKCNAJMEE-UHFFFAOYSA-N | 0 | 0.9190780923760739 | 1 | 116 | C1=CC=CC2OC3=CC=CC=C3C=21 | c1ccc2c(c1)oc1ccccc12 | ["c1ccc2c(c1)oc1ccccc12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 116 | 1 | |
10122 | 51384-51-1 | CC(C)NCC(O)COc1ccc(CCOC)cc1 | Metoprolol | DTXSID2023309 | DTXCID503309 | CC(C)NCC(O)COC1=CC=C(CCOC)C=C1 | InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 | IUBSYMUCCVWXPE-UHFFFAOYSA-N | 0 | 0.16731733474817606 | 1 | 122 | CC(C)NCC(O)COC1=CC=C(CCOC)C=C1 | COCCc1ccc(OCC(O)CNC(C)C)cc1 | ["COCCc1ccc(OCC(O)CNC(C)C)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 122 | 1 | |
10137 | 123312-89-0 | CC1CN(/N=C/c2c[n]ccc2)C(=O)NN=1 | Pymetrozine | DTXSID2032637 | DTXCID0012637 | CC1CN(N=CC2C=NC=CC=2)C(=O)N=N1 | InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6,8H,7H2,1H3 | XZCIYWQHDFDJIN-UHFFFAOYSA-N | 0 | 0.9350031514536545 | 1 | 137 | CC1CN(N=CC2C=NC=CC=2)C(=O)N=N1 | CC1CN(N=Cc2cccnc2)C(=O)N=N1 | ["CC1CN(N=Cc2cccnc2)C(=O)N=N1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 137 | 1 | |
10139 | 210880-92-5 | CN/C(/NCc1c[n]c(Cl)[s]1)=N\[N+]([O-])=O | Clothianidin | DTXSID2034465 | DTXCID0014465 | CN/C(/NCC1=CN=C(Cl)S1)=N\[N+]([O-])=O | InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) | PGOOBECODWQEAB-UHFFFAOYSA-N | 0 | 1.030599721965951 | 1 | 139 | CN/C(/NCC1=CN=C(Cl)S1)=N\[N+]([O-])=O | CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1 | ["CN/C(=N\\[N+](=O)[O-])NCc1cnc(Cl)s1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 139 | 1 | |
10140 | 161326-34-7 | C[C@]1(N=C(SC)N(Nc2ccccc2)C1=O)c1ccccc1 | Fenamidone | DTXSID2034590 | DTXCID0014590 | CSC1=NC(C)(C(=O)N1NC1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3 | LMVPQMGRYSRMIW-UHFFFAOYSA-N | 0 | 1.2489536154957075 | 1 | 140 | CSC1=NC(C)(C(=O)N1NC1C=CC=CC=1)C1C=CC=CC=1 | CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1 | ["CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 140 | 1 | |
10147 | 28434-00-6|584-79-2 | CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C | S-Bioallethrin|Allethrin | DTXSID2039336|DTXSID8035180 | DTXCID0019336|DTXCID6015180 | CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C | InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 | ZCVAOQKBXKSDMS-UHFFFAOYSA-N | 0 | 0.41329976408125174 | 1 | 147 | CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C | C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O | ["C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 147 | 1 | |
10148 | 83657-24-3 | CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)/[n]1c[n]c[n]1 | Diniconazole | DTXSID2040363 | DTXCID0020363 | CC(C)(C)C(O)C(=CC1C=CC(Cl)=CC=1Cl)N1C=NC=N1 | InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3 | FBOUIAKEJMZPQG-UHFFFAOYSA-N | 0 | 0.41329976408125174 | 1 | 148 | CC(C)(C)C(O)C(=CC1C=CC(Cl)=CC=1Cl)N1C=NC=N1 | CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1 | ["CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 148 | 1 | |
10150 | 22316-47-8 | CN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)CC1=O | Clobazam | DTXSID2046759 | DTXCID0026759 | CN1C2=CC=C(Cl)C=C2N(C2C=CC=CC=2)C(=O)CC1=O | InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 | CXOXHMZGEKVPMT-UHFFFAOYSA-N | 0 | 1.4313637641589871 | 1 | 150 | CN1C2=CC=C(Cl)C=C2N(C2C=CC=CC=2)C(=O)CC1=O | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | ["CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 150 | 1 | |
10151 | 37517-30-9 | CC(=O)c1cc(ccc1OCC(O)CNC(C)C)NC(=O)CCC | Acebutolol | DTXSID2048539 | DTXCID8028006 | CC(=O)C1C=C(C=CC=1OCC(O)CNC(C)C)NC(=O)CCC | InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) | GOEMGAFJFRBGGG-UHFFFAOYSA-N | 0 | 0.25527250510330607 | 1 | 151 | CC(=O)C1C=C(C=CC=1OCC(O)CNC(C)C)NC(=O)CCC | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | ["CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 151 | 1 | |
10163 | 98-95-3 | [O-][N+](=O)c1ccccc1 | Nitrobenzene | DTXSID3020964 | DTXCID30964 | [O-][N+](=O)C1C=CC=CC=1 | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H | LQNUZADURLCDLV-UHFFFAOYSA-N | 0 | 0.9121157290788536 | 1 | 163 | [O-][N+](=O)C1C=CC=CC=1 | O=[N+]([O-])c1ccccc1 | ["O=[N+]([O-])c1ccccc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 163 | 1 | |
10176 | 486-12-4 | Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1cccc[n]1 | Triprolidine | DTXSID3023718 | DTXCID203718 | CC1=CC=C(C=C1)C(=CCN1CCCC1)C1=CC=CC=N1 | InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3 | CBEQULMOCCWAQT-UHFFFAOYSA-N | 0 | 0.6334684555795864 | 1 | 176 | CC1=CC=C(C=C1)C(=CCN1CCCC1)C1=CC=CC=N1 | Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1 | ["Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 176 | 1 | |
10189 | 112-50-5 | CCOCCOCCOCCO | 2-[2-(2-Ethoxyethoxy)ethoxy]ethanol | DTXSID3024368 | DTXCID004368 | CCOCCOCCOCCO | InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3 | WFSMVVDJSNMRAR-UHFFFAOYSA-N | 0 | -7.0 | 1 | 189 | CCOCCOCCOCCO | CCOCCOCCOCCO | ["CCOCCOCCOCCO"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 189 | 1 | |
10191 | 1119-40-0 | COC(=O)CCCC(=O)OC | Dimethyl glutarate | DTXSID3025122 | DTXCID105122 | COC(=O)CCCC(=O)OC | InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3 | XTDYIOOONNVFMA-UHFFFAOYSA-N | 0 | 1.6655809910179529 | 1 | 191 | COC(=O)CCCC(=O)OC | COC(=O)CCCC(=O)OC | ["COC(=O)CCCC(=O)OC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 191 | 1 | |
10196 | 307-24-4 | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | Perfluorohexanoic acid | DTXSID3031862 | DTXCID1011862 | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) | PXUULQAPEKKVAH-UHFFFAOYSA-N | 0 | -7.0 | 1 | 196 | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | ["O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 196 | 1 | |
10197 | 1763-23-1 | OS(=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 | Perfluorooctanesulfonic acid | DTXSID3031864 | DTXCID1011864 | OS(=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 | InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) | YFSUTJLHUFNCNZ-UHFFFAOYSA-N | 0 | -7.0 | 1 | 197 | OS(=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 | O=S(=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 | ["O=S(=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"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 197 | 1 | |
10200 | 126833-17-8 | CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl | Fenhexamid | DTXSID3032549 | DTXCID1012549 | CC1(CCCCC1)C(=O)NC1C=CC(O)=C(Cl)C=1Cl | InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) | VDLGAVXLJYLFDH-UHFFFAOYSA-N | 0 | 1.5474054596674895 | 1 | 200 | CC1(CCCCC1)C(=O)NC1C=CC(O)=C(Cl)C=1Cl | CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1 | ["CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 200 | 1 | |
10205 | 1698-60-8 | NC1C=NN(C(=O)C=1Cl)c1ccccc1 | Chloridazon | DTXSID3034872 | DTXCID1014872 | N=C1C=NN(C(=O)C1Cl)C1C=CC=CC=1 | InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6,9,12H | KPDZMYAYZCKXQP-UHFFFAOYSA-N | 0 | 0.27184160653649897 | 1 | 205 | N=C1C=NN(C(=O)C1Cl)C1C=CC=CC=1 | N=C1C=NN(c2ccccc2)C(=O)C1Cl | ["N=C1C=NN(c2ccccc2)C(=O)C1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 205 | 1 | |
10210 | 24602-86-6 | CCCCCCCCCCCCCN1CC(C)OC(C)C1 | Tridemorph | DTXSID3041376 | DTXCID1021376 | CCCCCCCCCCCCCN1CC(C)OC(C)C1 | InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 | YTOPFCCWCSOHFV-UHFFFAOYSA-N | 0 | 1.110993517377995 | 1 | 210 | CCCCCCCCCCCCCN1CC(C)OC(C)C1 | CCCCCCCCCCCCCN1CC(C)OC(C)C1 | ["CCCCCCCCCCCCCN1CC(C)OC(C)C1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 210 | 1 | |
10216 | 51481-61-9 | Cc1[nH]c[n]c1CSCCN/C(/NC)=N/C#N | Cimetidine | DTXSID4020329 | DTXCID40329 | CC1NC=NC=1CSCCN/C(/NC)=N/C#N | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) | AQIXAKUUQRKLND-UHFFFAOYSA-N | 0 | 0.0791812460476248 | 1 | 216 | CC1NC=NC=1CSCCN/C(/NC)=N/C#N | CN/C(=N\C#N)NCCSCc1nc[nH]c1C | ["CN/C(=N\\C#N)NCCSCc1nc[nH]c1C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 216 | 1 | |
10221 | 2921-88-2 | CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC | Chlorpyrifos | DTXSID4020458 | DTXCID80458 | CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC | InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 | SBPBAQFWLVIOKP-UHFFFAOYSA-N | 0 | 0.4149733479708179 | 1 | 221 | CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC | CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | ["CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 221 | 1 | |
10223 | 938-73-8 | CCOc1ccccc1C(N)=O | 2-Ethoxybenzamide | DTXSID4020581 | DTXCID40581 | CCOC1C=CC=CC=1C(N)=O | InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) | SBNKFTQSBPKMBZ-UHFFFAOYSA-N | 0 | 0.11394335230683676 | 1 | 223 | CCOC1C=CC=CC=1C(N)=O | CCOc1ccccc1C(N)=O | ["CCOc1ccccc1C(N)=O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 223 | 1 | |
10225 | 53-03-2 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | Prednisone | DTXSID4021185 | DTXCID701185 | CC12CC(=O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)CO | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 | XOFYZVNMUHMLCC-UHFFFAOYSA-N | 0 | 0.9585638832219674 | 1 | 225 | CC12CC(=O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)CO | CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | ["CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 225 | 1 | |
10228 | 64118-84-9 | Oc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1 | 4'-Hydroxydiclofenac | DTXSID40214326 | DTXCID40136817 | OC1C=C(Cl)C(NC2=CC=CC=C2CC(O)=O)=C(Cl)C=1 | InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20) | KGVXVPRLBMWZLG-UHFFFAOYSA-N | 0 | -2.1804560644581312 | 1 | 228 | OC1C=C(Cl)C(NC2=CC=CC=C2CC(O)=O)=C(Cl)C=1 | O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl | ["O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 228 | 1 | |
10233 | 77-40-7 | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | Bisphenol B | DTXSID4022442 | DTXCID002442 | CCC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 | HTVITOHKHWFJKO-UHFFFAOYSA-N | 0 | 1.5521813388393355 | 1 | 233 | CCC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | ["CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 233 | 1 | |
10238 | 300-62-9 | CC(N)Cc1ccccc1 | Amphetamine | DTXSID4022600 | DTXCID402600 | CC(N)CC1C=CC=CC=1 | InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 | KWTSXDURSIMDCE-UHFFFAOYSA-N | 0 | -0.29157909986528724 | 1 | 238 | CC(N)CC1C=CC=CC=1 | CC(N)Cc1ccccc1 | ["CC(N)Cc1ccccc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 238 | 1 | |
10241 | 113-59-7 | CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc2\1 | Chlorprothixene | DTXSID4022810 | DTXCID102810 | CN(C)CCC=C1C2=CC=CC=C2SC2C=CC(Cl)=CC=21 | InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3 | WSPOMRSOLSGNFJ-UHFFFAOYSA-N | 0 | 1.1461280356782377 | 1 | 241 | CN(C)CCC=C1C2=CC=CC=C2SC2C=CC(Cl)=CC=21 | CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | ["CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 241 | 1 | |
10245 | 6153-64-6 | O.O.C[C@]1(O)[C@H]2[C@H](O)[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1cccc2O)N(C)C | Oxytetracycline dihydrate | DTXSID4023412 | DTXCID203412 | CC1(O)C2C(C(=O)C3=C1C=CC=C3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31) | TUEWQXNXQFRUTK-UHFFFAOYSA-N | O | 80 | -7.0 | 1 | 245 | CC1(O)C2C(C(=O)C3=C1C=CC=C3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | ["CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 245 | 1 |
10257 | 119446-68-3 | CC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(cc1Cl)Oc1ccc(Cl)cc1 | Difenoconazole | DTXSID4032372 | DTXCID2012372 | CC1COC(CN2C=NC=N2)(O1)C1C=CC(=CC=1Cl)OC1C=CC(Cl)=CC=1 | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 | BQYJATMQXGBDHF-UHFFFAOYSA-N | 0 | 1.3839947894417328 | 1 | 257 | CC1COC(CN2C=NC=N2)(O1)C1C=CC(=CC=1Cl)OC1C=CC(Cl)=CC=1 | CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | ["CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 257 | 1 | |
10270 | 79983-71-4 | CCCCC(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl | Hexaconazole | DTXSID4034653 | DTXCID2014653 | CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl | InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 | STMIIPIFODONDC-UHFFFAOYSA-N | 0 | 1.210050849875137 | 1 | 269 | CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl | CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl | ["CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 269 | 1 | |
10274 | 110235-47-7 | Cc1cc(C#CC)[n]c(Nc2ccccc2)[n]1 | Mepanipyrim | DTXSID4042121 | DTXCID2022121 | CC1C=C(C#CC)N=C(NC2C=CC=CC=2)N=1 | InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) | CIFWZNRJIBNXRE-UHFFFAOYSA-N | 0 | 1.0941215958405612 | 1 | 273 | CC1C=C(C#CC)N=C(NC2C=CC=CC=2)N=1 | CC#Cc1cc(C)nc(Nc2ccccc2)n1 | ["CC#Cc1cc(C)nc(Nc2ccccc2)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 273 | 1 | |
10280 | 57-63-6 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc43)[C@@H]1CC[C@@]2(O)C#C | 17alpha-Ethinylestradiol | DTXSID5020576 | DTXCID70576 | CC12CCC3C(CCC4C=C(O)C=CC=43)C1CCC2(O)C#C | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 | BFPYWIDHMRZLRN-UHFFFAOYSA-N | 0 | 0.8450980400142567 | 1 | 279 | CC12CCC3C(CCC4C=C(O)C=CC=43)C1CCC2(O)C#C | C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C | ["C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 279 | 1 | |
10281 | 117-81-7 | CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC | Di(2-ethylhexyl) phthalate | DTXSID5020607 | DTXCID70607 | CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 | BJQHLKABXJIVAM-UHFFFAOYSA-N | 0 | 0.4232458739368078 | 1 | 280 | CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC | CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | ["CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 280 | 1 | |
10292 | 51-52-5 | CCCC1=CC(=O)NC(=S)N1 | 6-Propyl-2-thiouracil | DTXSID5021209 | DTXCID101209 | CCCC1CC(=O)NC(=S)N=1 | InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h2-4H2,1H3,(H,9,10,11) | PEMYLVZMVSILDL-UHFFFAOYSA-N | 0 | 0.12162549220847141 | 1 | 291 | CCCC1CC(=O)NC(=S)N=1 | CCCC1=NC(=S)NC(=O)C1 | ["CCCC1=NC(=S)NC(=O)C1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 291 | 1 | |
10294 | 88-06-2 | Oc1c(Cl)cc(Cl)cc1Cl | 2,4,6-Trichlorophenol | DTXSID5021386 | DTXCID501386 | OC1C(Cl)=CC(Cl)=CC=1Cl | InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | LINPIYWFGCPVIE-UHFFFAOYSA-N | 0 | 1.2731402240668117 | 1 | 293 | OC1C(Cl)=CC(Cl)=CC=1Cl | Oc1c(Cl)cc(Cl)cc1Cl | ["Oc1c(Cl)cc(Cl)cc1Cl"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 293 | 1 | |
10295 | 99-08-1 | Cc1cc(ccc1)[N+]([O-])=O | 3-Nitrotoluene | DTXSID5021831 | DTXCID001831 | CC1=CC(=CC=C1)[N+]([O-])=O | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 | QZYHIOPPLUPUJF-UHFFFAOYSA-N | 0 | 1.225877628639518 | 1 | 294 | CC1=CC(=CC=C1)[N+]([O-])=O | Cc1cccc([N+](=O)[O-])c1 | ["Cc1cccc([N+](=O)[O-])c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 294 | 1 | |
10298 | 5786-21-0 | CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc21 | Clozapine | DTXSID5022855 | DTXCID302855 | CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2C=CC=CC=21 | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | QZUDBNBUXVUHMW-UHFFFAOYSA-N | 0 | 0.7781512503836435 | 1 | 297 | CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2C=CC=CC=21 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | ["CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 297 | 1 | |
10309 | 56-55-3 | c1c2c3ccccc3ccc2cc2ccccc21 | Benz(a)anthracene | DTXSID5023902 | DTXCID903902 | C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21 | InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H | DXBHBZVCASKNBY-UHFFFAOYSA-N | 0 | 1.2617385473525378 | 1 | 308 | C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21 | c1ccc2cc3c(ccc4ccccc43)cc2c1 | ["c1ccc2cc3c(ccc4ccccc43)cc2c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 308 | 1 | |
10311 | 1445-75-6 | CP(=O)(OC(C)C)OC(C)C | Diisopropyl methylphosphonate | DTXSID5024051 | DTXCID304051 | CP(=O)(OC(C)C)OC(C)C | InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3 | WOAFDHWYKSOANX-UHFFFAOYSA-N | 0 | -7.0 | 1 | 310 | CP(=O)(OC(C)C)OC(C)C | CC(C)OP(C)(=O)OC(C)C | ["CC(C)OP(C)(=O)OC(C)C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 310 | 1 | |
10319 | 111-82-0 | CCCCCCCCCCCC(=O)OC | Methyl dodecanoate | DTXSID5026889 | DTXCID206889 | CCCCCCCCCCCC(=O)OC | InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 | UQDUPQYQJKYHQI-UHFFFAOYSA-N | 0 | 2.6485551556626703 | 1 | 318 | CCCCCCCCCCCC(=O)OC | CCCCCCCCCCCC(=O)OC | ["CCCCCCCCCCCC(=O)OC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 318 | 1 | |
10326 | 79538-32-2 | CC1(C)C(/C=C(\Cl)/C(F)(F)F)C1C(=O)OCc1c(F)c(F)c(C)c(F)c1F | Tefluthrin | DTXSID5032577 | DTXCID3012577 | CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCC1C(F)=C(F)C(C)=C(F)C=1F | InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3 | ZFHGXWPMULPQSE-UHFFFAOYSA-N | 0 | 1.394626764272209 | 1 | 325 | CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCC1C(F)=C(F)C(C)=C(F)C=1F | Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F | ["Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 325 | 1 | |
10334 | 115256-11-6 | CS(=O)(=O)Nc1ccc(cc1)OCCN(C)CCc1ccc(cc1)NS(C)(=O)=O | Dofetilide | DTXSID5046433 | DTXCID3026433 | CS(=O)(=O)NC1C=CC(=CC=1)OCCN(C)CCC1C=CC(=CC=1)NS(C)(=O)=O | InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 | IXTMWRCNAAVVAI-UHFFFAOYSA-N | 0 | 1.447158031342219 | 1 | 333 | CS(=O)(=O)NC1C=CC(=CC=1)OCCN(C)CCC1C=CC(=CC=1)NS(C)(=O)=O | CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | ["CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 333 | 1 | |
10338 | 22071-15-4 | CC(C(O)=O)c1cc(ccc1)C(=O)c1ccccc1 | Ketoprofen | DTXSID6020771 | DTXCID40771 | CC(C(O)=O)C1C=CC=C(C=1)C(=O)C1C=CC=CC=1 | InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) | DKYWVDODHFEZIM-UHFFFAOYSA-N | 0 | -5.045757490560675 | 1 | 337 | CC(C(O)=O)C1C=CC=C(C=1)C(=O)C1C=CC=CC=1 | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | ["CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 337 | 1 | |
10348 | 50-47-5 | CNCCCN1c2ccccc2CCc2ccccc12 | Desipramine | DTXSID6022896 | DTXCID902896 | CNCCCN1C2C=CC=CC=2CCC2C=CC=CC1=2 | InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 | HCYAFALTSJYZDH-UHFFFAOYSA-N | 0 | 1.041392685158225 | 1 | 347 | CNCCCN1C2C=CC=CC=2CCC2C=CC=CC1=2 | CNCCCN1c2ccccc2CCc2ccccc21 | ["CNCCCN1c2ccccc2CCc2ccccc21"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 347 | 1 | |
10358 | 74223-64-6 | Cc1[n]c(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)[n]c([n]1)OC | Metsulfuron-methyl | DTXSID6023864 | DTXCID303864 | CC1N=C(NC(=O)NS(=O)(=O)C2C=CC=CC=2C(=O)OC)N=C(N=1)OC | InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) | RSMUVYRMZCOLBH-UHFFFAOYSA-N | 0 | 0.3654879848908996 | 1 | 357 | CC1N=C(NC(=O)NS(=O)(=O)C2C=CC=CC=2C(=O)OC)N=C(N=1)OC | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | ["COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 357 | 1 | |
10359 | 66215-27-8 | Nc1[n]c(NC2CC2)[n]c(N)[n]1 | Cyromazine | DTXSID6023999 | DTXCID403999 | NC1=NC(NC2CC2)=NC(N)=N1 | InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) | LVQDKIWDGQRHTE-UHFFFAOYSA-N | 0 | -7.0 | 1 | 358 | NC1=NC(NC2CC2)=NC(N)=N1 | Nc1nc(N)nc(NC2CC2)n1 | ["Nc1nc(N)nc(NC2CC2)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 358 | 1 | |
10361 | 57837-19-1 | COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C | Metalaxyl | DTXSID6024175 | DTXCID704175 | CC1C=CC=C(C)C=1N(C(C)C(=O)OC)C(=O)COC | InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 | ZQEIXNIJLIKNTD-UHFFFAOYSA-N | 0 | 0.19865708695442263 | 1 | 360 | CC1C=CC=C(C)C=1N(C(C)C(=O)OC)C(=O)COC | COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC | ["COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 360 | 1 | |
10362 | 21087-64-9 | CSC1=NN=C(C(=O)N1N)C(C)(C)C | Metribuzin | DTXSID6024204 | DTXCID404204 | CSC1=NN=C(C(=O)N1N)C(C)(C)C | InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 | FOXFZRUHNHCZPX-UHFFFAOYSA-N | 0 | 0.029383777685209663 | 1 | 361 | CSC1=NN=C(C(=O)N1N)C(C)(C)C | CSc1nnc(C(C)(C)C)c(=O)n1N | ["CSc1nnc(C(C)(C)C)c(=O)n1N"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 361 | 1 | |
10364 | 28249-77-6 | CCN(CC)C(=O)SCc1ccc(Cl)cc1 | Thiobencarb | DTXSID6024337 | DTXCID704337 | CCN(CC)C(=O)SCC1C=CC(Cl)=CC=1 | InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 | QHTQREMOGMZHJV-UHFFFAOYSA-N | 0 | 1.2619761913978125 | 1 | 363 | CCN(CC)C(=O)SCC1C=CC(Cl)=CC=1 | CCN(CC)C(=O)SCc1ccc(Cl)cc1 | ["CCN(CC)C(=O)SCc1ccc(Cl)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 363 | 1 | |
10373 | 122836-35-5 | CC1=NN(C(=O)N1C(F)F)c1cc(NS(C)(=O)=O)c(Cl)cc1Cl | Sulfentrazone | DTXSID6032645 | DTXCID4012645 | CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl | InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 | OORLZFUTLGXMEF-UHFFFAOYSA-N | 0 | 0.756636108245848 | 1 | 372 | CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl | Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F | ["Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 372 | 1 | |
10391 | 56-38-2 | CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)OCC | Parathion | DTXSID7021100 | DTXCID301100 | CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC | InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 | LCCNCVORNKJIRZ-UHFFFAOYSA-N | 0 | 0.8228216453031045 | 1 | 390 | CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC | CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1 | ["CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 390 | 1 | |
10395 | 65216-93-5 | CCOC1=Cc2ccccc2OC1=O | 3-Ethoxychromen-2-one | DTXSID70215523 | DTXCID00138014 | CCOC1=CC2=CC=CC=C2OC1=O | InChI=1S/C11H10O3/c1-2-13-10-7-8-5-3-4-6-9(8)14-11(10)12/h3-7H,2H2,1H3 | PPGXDBJURPEKDZ-UHFFFAOYSA-N | 0 | 1.414973347970818 | 1 | 394 | CCOC1=CC2=CC=CC=C2OC1=O | CCOc1cc2ccccc2oc1=O | ["CCOc1cc2ccccc2oc1=O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 394 | 1 | |
10398 | 114-26-1 | CNC(=O)Oc1ccccc1OC(C)C | Propoxur | DTXSID7021948 | DTXCID301948 | CNC(=O)OC1=CC=CC=C1OC(C)C | InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) | ISRUGXGCCGIOQO-UHFFFAOYSA-N | 0 | 0.8388490907372552 | 1 | 397 | CNC(=O)OC1=CC=CC=C1OC(C)C | CNC(=O)Oc1ccccc1OC(C)C | ["CNC(=O)Oc1ccccc1OC(C)C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 397 | 1 | |
10406 | 1622-62-4 | CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)[N+]([O-])=O | Flunitrazepam | DTXSID7023065 | DTXCID103065 | CN1C2C=CC(=CC=2C(=NCC1=O)C1=CC=CC=C1F)[N+]([O-])=O | InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 | PPTYJKAXVCCBDU-UHFFFAOYSA-N | 0 | 1.6627578316815739 | 1 | 405 | CN1C2C=CC(=CC=2C(=NCC1=O)C1=CC=CC=C1F)[N+]([O-])=O | CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | ["CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 405 | 1 | |
10410 | 83-43-2 | C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C21 | Methylprednisolone | DTXSID7023300 | DTXCID903300 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C21 | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 | VHRSUDSXCMQTMA-UHFFFAOYSA-N | 0 | 0.9867717342662446 | 1 | 409 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C21 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 | ["CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 409 | 1 | |
10411 | 76-74-4 | CCC1(C(C)CCC)C(=O)NC(O)=NC1=O | Pentobarbital | DTXSID7023435 | DTXCID003435 | CCC1(C(C)CCC)C(=O)NC(O)=NC1=O | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | WEXRUCMBJFQVBZ-UHFFFAOYSA-N | 0 | -0.1408617027054692 | 1 | 410 | CCC1(C(C)CCC)C(=O)NC(O)=NC1=O | CCCC(C)C1(CC)C(=O)N=C(O)NC1=O | ["CCCC(C)C1(CC)C(=O)N=C(O)NC1=O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 410 | 1 | |
10419 | 40487-42-1 | Cc1c(c(NC(CC)CC)c(cc1C)[N+]([O-])=O)[N+]([O-])=O | Pendimethalin | DTXSID7024245 | DTXCID004245 | CC1C(=C(NC(CC)CC)C(=CC=1C)[N+]([O-])=O)[N+]([O-])=O | InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 | CHIFOSRWCNZCFN-UHFFFAOYSA-N | 0 | 0.8579352647194289 | 1 | 418 | CC1C(=C(NC(CC)CC)C(=CC=1C)[N+]([O-])=O)[N+]([O-])=O | CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-] | ["CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 418 | 1 | |
10424 | 101-54-2 | Nc1ccc(cc1)Nc1ccccc1 | N-Phenyl-1,4-benzenediamine | DTXSID7025895 | DTXCID805895 | NC1C=CC(=CC=1)NC1C=CC=CC=1 | InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2 | ATGUVEKSASEFFO-UHFFFAOYSA-N | 0 | 1.1927346719031637 | 1 | 423 | NC1C=CC(=CC=1)NC1C=CC=CC=1 | Nc1ccc(Nc2ccccc2)cc1 | ["Nc1ccc(Nc2ccccc2)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 423 | 1 | |
10425 | 127-51-5 | CC(=CC1C(C)=CCCC1(C)C)C(C)=O | alpha-Isomethylionone | DTXSID7027047 | DTXCID00809691 | CC(=CC1C(C)=CCCC1(C)C)C(C)=O | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3 | JRJBVWJSTHECJK-UHFFFAOYSA-N | 0 | 1.0334237554869496 | 1 | 424 | CC(=CC1C(C)=CCCC1(C)C)C(C)=O | CC(=O)C(C)=CC1C(C)=CCCC1(C)C | ["CC(=O)C(C)=CC1C(C)=CCCC1(C)C"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 424 | 1 | |
10440 | 50-65-7 | [O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O | Niclosamide | DTXSID7040362 | DTXCID5020362 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) | RJMUSRYZPJIFPJ-UHFFFAOYSA-N | 0 | 1.0791812460476247 | 1 | 439 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | ["O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 439 | 1 | |
10447 | 642-72-8 | CN(C)CCCOc1[n][n](Cc2ccccc2)c2ccccc21 | Benzydamine | DTXSID7047859 | DTXCID7027835 | CN(C)CCCOC1=NN(CC2C=CC=CC=2)C2C=CC=CC=21 | InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 | CNBGNNVCVSKAQZ-UHFFFAOYSA-N | 0 | -4.131355561605174 | 1 | 446 | CN(C)CCCOC1=NN(CC2C=CC=CC=2)C2C=CC=CC=21 | CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 | ["CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 446 | 1 | |
10451 | 55-38-9 | Cc1cc(ccc1SC)OP(=S)(OC)OC | Fenthion | DTXSID8020620 | DTXCID00620 | CC1C=C(C=CC=1SC)OP(=S)(OC)OC | InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 | PNVJTZOFSHSLTO-UHFFFAOYSA-N | 0 | 1.940516484932567 | 1 | 450 | CC1C=C(C=CC=1SC)OP(=S)(OC)OC | COP(=S)(OC)Oc1ccc(SC)c(C)c1 | ["COP(=S)(OC)Oc1ccc(SC)c(C)c1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 450 | 1 | |
10457 | 80-46-6 | CC(C)(CC)c1ccc(O)cc1 | 4-(2-Methylbutan-2-yl)phenol | DTXSID8021771 | DTXCID001771 | CC(C)(CC)C1C=CC(O)=CC=1 | InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 | NRZWYNLTFLDQQX-UHFFFAOYSA-N | 0 | 1.3212995649450636 | 1 | 456 | CC(C)(CC)C1C=CC(O)=CC=1 | CCC(C)(C)c1ccc(O)cc1 | ["CCC(C)(C)c1ccc(O)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 456 | 1 | |
10459 | 95-48-7 | Cc1ccccc1O | o-Cresol | DTXSID8021808 | DTXCID901808 | CC1C=CC=CC=1O | InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 | QWVGKYWNOKOFNN-UHFFFAOYSA-N | 0 | 1.4390167283875126 | 1 | 458 | CC1C=CC=CC=1O | Cc1ccccc1O | ["Cc1ccccc1O"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 458 | 1 | |
10462 | 2971-36-0 | Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl | 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane | DTXSID8022325 | DTXCID402325 | OC1C=CC(=CC=1)C(C1C=CC(O)=CC=1)C(Cl)(Cl)Cl | InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H | IUGDILGOLSSKNE-UHFFFAOYSA-N | 0 | 2.1351326513767748 | 1 | 461 | OC1C=CC(=CC=1)C(C1C=CC(O)=CC=1)C(Cl)(Cl)Cl | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | ["Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 461 | 1 | |
10464 | 72956-09-3 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c21 | Carvedilol | DTXSID8022747 | DTXCID602747 | COC1C=CC=CC=1OCCNCC(O)COC1=CC=CC2NC3C=CC=CC=3C=21 | InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 | OGHNVEJMJSYVRP-UHFFFAOYSA-N | 0 | 1.5440680443502754 | 1 | 463 | COC1C=CC=CC=1OCCNCC(O)COC1=CC=CC2NC3C=CC=CC=3C=21 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | ["COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 463 | 1 | |
10465 | 4291-63-8 | Nc1[n]c(Cl)[n]c2c1[n]c[n]2[C@H]1C[C@H](O)[C@@H](CO)O1 | Cladribine | DTXSID8022828 | DTXCID602828 | NC1=NC(Cl)=NC2=C1N=CN2C1CC(O)C(CO)O1 | InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15) | PTOAARAWEBMLNO-UHFFFAOYSA-N | 0 | -7.0 | 1 | 464 | NC1=NC(Cl)=NC2=C1N=CN2C1CC(O)C(CO)O1 | Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1 | ["Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 464 | 1 | |
10469 | 97322-87-7 | Cc1c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c(O)c1C | Troglitazone | DTXSID8023719 | DTXCID603719 | CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C | InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28) | GXPHKUHSUJUWKP-UHFFFAOYSA-N | 0 | 1.3404441148401183 | 1 | 468 | CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | ["Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 468 | 1 | |
10471 | 34256-82-1 | Cc1cccc(CC)c1N(COCC)C(=O)CCl | Acetochlor | DTXSID8023848 | DTXCID303848 | CC1=CC=CC(CC)=C1N(COCC)C(=O)CCl | InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 | VTNQPKFIQCLBDU-UHFFFAOYSA-N | 0 | 1.9279346817411793 | 1 | 470 | CC1=CC=CC(CC)=C1N(COCC)C(=O)CCl | CCOCN(C(=O)CCl)c1c(C)cccc1CC | ["CCOCN(C(=O)CCl)c1c(C)cccc1CC"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 470 | 1 | |
10486 | 4904-61-4 | C1CC=CCCC=CCCC=C1 | 1,5,9-Cyclododecatriene | DTXSID8027581 | DTXCID5065308 | C1CC=CCCC=CCCC=C1 | InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1+,9-7+,10-8+ | ZOLLIQAKMYWTBR-FFWAUJBHSA-N | 0 | 1.2374934696687279 | 1 | 485 | C1CC=CCCC=CCCC=C1 | C1=CCCC=CCCC=CCC1 | ["C1=CCCC=CCCC=CCC1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 485 | 1 | |
10509 | 101-05-3 | Clc1ccccc1Nc1[n]c(Cl)[n]c(Cl)[n]1 | Anilazine | DTXSID9020089 | DTXCID6089 | ClC1=CC=CC=C1NC1N=C(Cl)N=C(Cl)N=1 | InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) | IMHBYKMAHXWHRP-UHFFFAOYSA-N | 0 | 1.3521825181113623 | 1 | 507 | ClC1=CC=CC=C1NC1N=C(Cl)N=C(Cl)N=1 | Clc1nc(Cl)nc(Nc2ccccc2Cl)n1 | ["Clc1nc(Cl)nc(Nc2ccccc2Cl)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 507 | 1 | |
10514 | 333-41-5 | Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC | Diazinon | DTXSID9020407 | DTXCID50407 | CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC | InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 | FHIVAFMUCKRCQO-UHFFFAOYSA-N | 0 | 1.718584720027436 | 1 | 512 | CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC | CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1 | ["CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 512 | 1 | |
10519 | 50-24-8 | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | Prednisolone | DTXSID9021184 | DTXCID301184 | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 | OIGNJSKKLXVSLS-UHFFFAOYSA-N | 0 | 0.9867717342662446 | 1 | 516 | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | ["CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 516 | 1 | |
10524 | 120-47-8 | CCOC(=O)c1ccc(O)cc1 | Ethylparaben | DTXSID9022528 | DTXCID002528 | CCOC(=O)C1C=CC(O)=CC=1 | InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 | NUVBSKCKDOMJSU-UHFFFAOYSA-N | 0 | 1.7576996250877388 | 1 | 521 | CCOC(=O)C1C=CC(O)=CC=1 | CCOC(=O)c1ccc(O)cc1 | ["CCOC(=O)c1ccc(O)cc1"] | valid | 0 | opera_clint | opera_clint/Clint_QR.csv | 521 | 1 |
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OPERA intrinsic clearance
OPERA experimental endpoint data for intrinsic clearance. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_clint", "000_Clint_QR")
Where the data comes from
- Original data: https://github.com/kmansouri/OPERA
- Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
- Built on: US EPA curated data (PHYSPROP and others)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_Clint_QR |
train, test | 551 | Clint (regression; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- all structures readable: All 551 SMILES were read with RDKit.
- 33.3% undefined stereo: 33.3% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 3.1% PAINS alerts: 3.1% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- 93 extreme values: 93 of 551 values lie more than 6 robust standard deviations from the median of their target (on a log scale when values span 1,000-fold or more). They are often typing or unit mistakes, and sometimes real; look at them before training.
- 546 labeled molecules: 546 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
- 1 molecule in two sets: The source divides the data into train (413 rows), test (138 rows). Use this division to compare with published results. 1 molecule is in more than one set, which makes test scores look better; remove it from the test set.
Dataset notes
- Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
- The source's training and test assignment (Tr_1_Tst_0) is the split.
- Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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