Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
ChemID stringlengths 5 5 | CAS stringlengths 7 32 | Original_SMILES stringlengths 2 293 | preferred_name stringlengths 4 92 | dsstox_substance_id stringlengths 13 43 | dsstox_compound_id stringlengths 9 42 | Canonical_QSARr stringlengths 2 229 | InChI_Code_QSARr stringlengths 21 628 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 12
values | Salt_Solvent_ID stringclasses 10
values | FU stringlengths 3 21 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 4 | SMILES_original stringlengths 2 229 | SMILES_canonical stringlengths 2 215 | structure_key stringlengths 6 219 | 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 1 1.61k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10011 | 95094-00-1|72956-09-3|95093-99-5 | COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21 | (S)-Carvedilol|Carvedilol|(R)-Carvedilol | DTXSID50241749|DTXSID8022747|DTXSID90241748 | DTXCID30164240|DTXCID602747|DTXCID20164239 | COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2NC3=CC=CC=C3C=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 | 0.015822222 | 1 | 3 | COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2NC3=CC=CC=C3C=21 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | ["COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 3 | 1 | |
10016 | 528-29-0 | [O-][N+](=O)c1ccccc1[N+]([O-])=O | 1,2-Dinitrobenzene | DTXSID4024066 | DTXCID604066 | [O-][N+](=O)C1C=CC=CC=1[N+]([O-])=O | InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H | IZUKQUVSCNEFMJ-UHFFFAOYSA-N | 0 | 0.069494 | 1 | 7 | [O-][N+](=O)C1C=CC=CC=1[N+]([O-])=O | O=[N+]([O-])c1ccccc1[N+](=O)[O-] | ["O=[N+]([O-])c1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 7 | 1 | |
10020 | 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 | 0.041432 | 1 | 11 | C1CC=CCCC=CCCC=C1 | C1=CCCC=CCCC=CCC1 | ["C1=CCCC=CCCC=CCC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 11 | 1 | |
10036 | 68-96-2 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 17alpha-Hydroxyprogesterone | DTXSID6040747 | DTXCID4020747 | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 | DBPWSSGDRRHUNT-UHFFFAOYSA-N | 0 | 0.150000005 | 1 | 14 | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | ["CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 14 | 1 | |
10094 | 91-59-8 | Nc1cc2ccccc2cc1 | 2-Naphthylamine | DTXSID2020921 | DTXCID60921 | NC1=CC2C=CC=CC=2C=C1 | InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 | JBIJLHTVPXGSAM-UHFFFAOYSA-N | 0 | 0.10989704 | 1 | 37 | NC1=CC2C=CC=CC=2C=C1 | Nc1ccc2ccccc2c1 | ["Nc1ccc2ccccc2c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 37 | 1 | |
10177 | 148-24-3 | Oc1cccc2ccc[n]c21 | 8-Hydroxyquinoline | DTXSID5020730 | DTXCID30730 | OC1=CC=CC2=CC=CN=C21 | InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H | MCJGNVYPOGVAJF-UHFFFAOYSA-N | 0 | 0.11840079 | 1 | 66 | OC1=CC=CC2=CC=CN=C21 | Oc1cccc2cccnc12 | ["Oc1cccc2cccnc12"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 66 | 1 | |
10179 | 91421-43-1 | CC[C@]1(O)C2C=C3c4[n]c5cccc(N)c5cc4CN3C(=O)C=2COC1=O | 9-Aminocamptothecin | DTXSID10873202 | DTXCID50820699 | CCC1(O)C2C=C3C4=NC5=CC=CC(N)=C5C=C4CN3C(=O)C=2COC1=O | InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3 | FUXVKZWTXQUGMW-UHFFFAOYSA-N | 0 | 0.005 | 1 | 67 | CCC1(O)C2C=C3C4=NC5=CC=CC(N)=C5C=C4CN3C(=O)C=2COC1=O | CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | ["CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 67 | 1 | |
10190 | 56180-94-0 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | Acarbose | DTXSID8046034 | DTXCID6026034 | CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3 | XUFXOAAUWZOOIT-UHFFFAOYSA-N | 0 | 0.85000002 | 1 | 73 | CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | ["CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 73 | 1 | |
10201 | 53164-05-9 | Cc1c(CC(=O)OCC(O)=O)c2cc(ccc2[n]1C(=O)c1ccc(Cl)cc1)OC | Acemetacin | DTXSID7022540 | DTXCID402540 | CC1=C(CC(=O)OCC(O)=O)C2=CC(=CC=C2N1C(=O)C1C=CC(Cl)=CC=1)OC | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) | FSQKKOOTNAMONP-UHFFFAOYSA-N | 0 | 0.1 | 1 | 77 | CC1=C(CC(=O)OCC(O)=O)C2=CC(=CC=C2N1C(=O)C1C=CC(Cl)=CC=1)OC | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | ["COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 77 | 1 | |
10213 | 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 | 0.572983337 | 1 | 82 | 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_fu | opera_fu/FU_QR.csv | 82 | 1 | |
10257 | 54029-12-8 | CCCS(=O)c1ccc2[nH]c(NC(=O)OC)[n]c2c1 | Albendazole oxide | DTXSID4057768 | DTXCID5031557 | CCCS(=O)C1C=C2N=C(NC(=O)OC)NC2=CC=1 | InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | VXTGHWHFYNYFFV-UHFFFAOYSA-N | 0 | 0.300000005 | 1 | 99 | CCCS(=O)C1C=C2N=C(NC(=O)OC)NC2=CC=1 | CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 | ["CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 99 | 1 | |
10295 | 23930-19-0 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C | Alphaxalone | DTXSID9022576 | DTXCID702576 | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3 | DUHUCHOQIDJXAT-UHFFFAOYSA-N | 0 | 0.60000001 | 1 | 115 | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C | ["CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 115 | 1 | |
10310 | 18683-91-5 | Nc1c(Br)cc(Br)cc1CN[C@@H]1CC[C@@H](O)CC1 | Ambroxol | DTXSID8022583 | DTXCID802583 | NC1C(CNC2CCC(O)CC2)=CC(Br)=CC=1Br | InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 | JBDGDEWWOUBZPM-UHFFFAOYSA-N | 0 | 0.1 | 1 | 122 | NC1C(CNC2CCC(O)CC2)=CC(Br)=CC=1Br | Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1 | ["Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 122 | 1 | |
10311 | 32887-01-7 | CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(O)=O | Amdinocillin | DTXSID3022584 | DTXCID202584 | CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(O)=O | InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21) | BWWVAEOLVKTZFQ-UHFFFAOYSA-N | 0 | 0.860000005 | 1 | 123 | CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(O)=O | CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O | ["CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 123 | 1 | |
10341 | 104-06-3 | CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 | Amithiozone | DTXSID2022593 | DTXCID102593 | CC(=O)NC1C=CC(CN=NC(N)=S)=CC=1 | InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-5H,6H2,1H3,(H2,11,16)(H,13,15) | QEXPXVOWMDLLOL-UHFFFAOYSA-N | 0 | 0.050000001 | 1 | 133 | CC(=O)NC1C=CC(CN=NC(N)=S)=CC=1 | CC(=O)Nc1ccc(CN=NC(N)=S)cc1 | ["CC(=O)Nc1ccc(CN=NC(N)=S)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 133 | 1 | |
10354 | 86-42-0 | CCN(Cc1cc(ccc1O)Nc1cc[n]c2cc(Cl)ccc21)CC | Amodiaquine | DTXSID2022597 | DTXCID702597 | CCN(CC1C=C(C=CC=1O)NC1=CC=NC2=CC(Cl)=CC=C21)CC | InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) | OVCDSSHSILBFBN-UHFFFAOYSA-N | 0 | 0.1 | 1 | 138 | CCN(CC1C=C(C=CC=1O)NC1=CC=NC2=CC(Cl)=CC=C21)CC | CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | ["CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 138 | 1 | |
10357 | 26787-78-0 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O | Amoxicillin | DTXSID3037044 | DTXCID1017044 | CC1(C)SC2C(NC(=O)C(N)C3C=CC(O)=CC=3)C(=O)N2C1C(O)=O | InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24) | LSQZJLSUYDQPKJ-UHFFFAOYSA-N | 0 | 0.834999995 | 1 | 140 | CC1(C)SC2C(NC(=O)C(N)C3C=CC(O)=CC=3)C(=O)N2C1C(O)=O | CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O | ["CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 140 | 1 | |
10362 | 1397-89-3 | C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O | Amphotericin B | DTXSID9022601 | DTXCID802601 | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)OC1OC(C)C(O)C(N)C1O | InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18... | APKFDSVGJQXUKY-QVDADOJXSA-N | 0 | 0.1 | 1 | 141 | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)OC1OC(C)C(O)C(N)C1O | CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O | ["CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 141 | 1 | |
10368 | 161814-49-9 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COCC1)S(=O)(=O)c1ccc(N)cc1 | Amprenavir | DTXSID5046061 | DTXCID3026061 | CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)OC1COCC1)S(=O)(=O)C1=CC=C(N)C=C1 | InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30) | YMARZQAQMVYCKC-UHFFFAOYSA-N | 0 | 0.1 | 1 | 143 | CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)OC1COCC1)S(=O)(=O)C1=CC=C(N)C=C1 | CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | ["CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 143 | 1 | |
10369 | 60719-84-8 | NC1=CC(=CNC1=O)c1cc[n]cc1 | Amrinone | DTXSID9022603 | DTXCID602603 | N=C1CC(=CNC1=O)C1C=CN=CC=1 | InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-4,6,11H,5H2,(H,13,14) | TYANYXQSROLMAK-UHFFFAOYSA-N | 0 | 0.889999995 | 1 | 144 | N=C1CC(=CNC1=O)C1C=CN=CC=1 | N=C1CC(c2ccncc2)=CNC1=O | ["N=C1CC(c2ccncc2)=CNC1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 144 | 1 | |
10406 | 71963-77-4 | C[C@@]12CC[C@H]3[C@H](C)CC[C@H]4[C@@H](C)[C@H](O[C@H](O1)[C@]43OO2)OC | Artemether | DTXSID7040651 | DTXCID30819889 | CC12CCC3C(C)CCC4C(C)C(OC(O1)C43OO2)OC | InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3 | SXYIRMFQILZOAM-UHFFFAOYSA-N | 0 | 0.5 | 1 | 162 | CC12CCC3C(C)CCC4C(C)C(OC(O1)C43OO2)OC | COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | ["COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 162 | 1 | |
10424 | 134523-00-5 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)[n]1CC[C@@H](O)C[C@@H](O)CC(O)=O | Atorvastatin | DTXSID8029868 | DTXCID509868 | CC(C)C1=C(C(=C(C2C=CC(F)=CC=2)N1CCC(O)CC(O)CC(O)=O)C1C=CC=CC=1)C(=O)NC1C=CC=CC=1 | InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40) | XUKUURHRXDUEBC-UHFFFAOYSA-N | 0 | 0.02 | 1 | 170 | CC(C)C1=C(C(=C(C2C=CC(F)=CC=2)N1CCC(O)CC(O)CC(O)=O)C1C=CC=CC=1)C(=O)NC1C=CC=CC=1 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O | ["CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 170 | 1 | |
10436 | 320-67-2 | NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 5-Azacytidine | DTXSID9020116 | DTXCID10116 | NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O | InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16) | NMUSYJAQQFHJEW-UHFFFAOYSA-N | 0 | 0.990000005 | 1 | 175 | NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O | Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | ["Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 175 | 1 | |
10454 | 149908-53-2 | CN1CCN(CCCCN2C(=O)N(CC2=O)N=Cc2ccc(o2)-c2ccc(Cl)cc2)CC1 | Azimilide | DTXSID10869988 | DTXCID60817858 | CN1CCN(CCCCN2C(=O)N(CC2=O)N=CC2=CC=C(O2)C2C=CC(Cl)=CC=2)CC1 | InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3 | MREBEPTUUMTTIA-UHFFFAOYSA-N | 0 | 0.06 | 1 | 181 | CN1CCN(CCCCN2C(=O)N(CC2=O)N=CC2=CC=C(O2)C2C=CC(Cl)=CC=2)CC1 | CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1 | ["CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 181 | 1 | |
10488 | 501-68-8 | O=C(CCCl)NCc1ccccc1 | Beclamide | DTXSID5057755 | DTXCID6031544 | O=C(CCCl)NCC1C=CC=CC=1 | InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) | JPYQFYIEOUVJDU-UHFFFAOYSA-N | 0 | 0.529999985 | 1 | 193 | O=C(CCCl)NCC1C=CC=CC=1 | O=C(CCCl)NCc1ccccc1 | ["O=C(CCCl)NCc1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 193 | 1 | |
10493 | 86541-75-5 | CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O | Benazepril | DTXSID5022645 | DTXCID602645 | CCOC(=O)C(CCC1C=CC=CC=1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O | InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28) | XPCFTKFZXHTYIP-UHFFFAOYSA-N | 0 | 0.04 | 1 | 196 | CCOC(=O)C(CCC1C=CC=CC=1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O | CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O | ["CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 196 | 1 | |
10499 | 22781-23-3 | CNC(=O)Oc1cccc2OC(C)(C)Oc21 | Bendiocarb | DTXSID9032327 | DTXCID7012327 | CC1(C)OC2C=CC=C(OC(=O)NC)C=2O1 | InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) | XEGGRYVFLWGFHI-UHFFFAOYSA-N | 0 | 0.198034667 | 1 | 197 | CC1(C)OC2C=CC=C(OC(=O)NC)C=2O1 | CNC(=O)Oc1cccc2c1OC(C)(C)O2 | ["CNC(=O)Oc1cccc2c1OC(C)(C)O2"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 197 | 1 | |
10504 | 1861-40-1 | CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | Benfluralin | DTXSID3023899 | DTXCID203899 | CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 | SMDHCQAYESWHAE-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 199 | CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | ["CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 199 | 1 | |
10508 | 17804-35-2 | CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12 | Benomyl | DTXSID5023900 | DTXCID103900 | CCCCNC(=O)N1C(NC(=O)OC)=NC2C=CC=CC1=2 | InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) | RIOXQFHNBCKOKP-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 201 | CCCCNC(=O)N1C(NC(=O)OC)=NC2C=CC=CC1=2 | CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21 | ["CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 201 | 1 | |
10514 | 741-58-2 | CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | Bensulide | DTXSID9032329 | DTXCID7012329 | CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1C=CC=CC=1 | InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 | RRNIZKPFKNDSRS-UHFFFAOYSA-N | 0 | 0.0075 | 1 | 204 | CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1C=CC=CC=1 | CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | ["CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 204 | 1 | |
10522 | 3562-84-3 | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | Benzbromarone | DTXSID4022652 | DTXCID702652 | CCC1OC2=CC=CC=C2C=1C(=O)C1=CC(Br)=C(O)C(Br)=C1 | InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 | WHQCHUCQKNIQEC-UHFFFAOYSA-N | 0 | 0.01 | 1 | 207 | CCC1OC2=CC=CC=C2C=1C(=O)C1=CC(Br)=C(O)C(Br)=C1 | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | ["CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 207 | 1 | |
10524 | 92-87-5 | Nc1ccc(cc1)-c1ccc(N)cc1 | Benzidine | DTXSID2020137 | DTXCID80137 | NC1C=CC(=CC=1)C1C=CC(N)=CC=1 | InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 | HFACYLZERDEVSX-UHFFFAOYSA-N | 0 | 0.19771623 | 1 | 209 | NC1C=CC(=CC=1)C1C=CC(N)=CC=1 | Nc1ccc(-c2ccc(N)cc2)cc1 | ["Nc1ccc(-c2ccc(N)cc2)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 209 | 1 | |
10530 | 156-08-1 | C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 | Benzphetamine | DTXSID4022656 | DTXCID302656 | CC(CC1C=CC=CC=1)N(C)CC1C=CC=CC=1 | InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 | YXKTVDFXDRQTKV-UHFFFAOYSA-N | 0 | 0.13 | 1 | 212 | CC(CC1C=CC=CC=1)N(C)CC1C=CC=CC=1 | CC(Cc1ccccc1)N(C)Cc1ccccc1 | ["CC(Cc1ccccc1)N(C)Cc1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 212 | 1 | |
10535 | 2528-16-7 | OC(=O)c1ccccc1C(=O)OCc1ccccc1 | Monobenzyl phthalate | DTXSID9043938 | DTXCID7023938 | OC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1 | InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) | XIKIUQUXDNHBFR-UHFFFAOYSA-N | 0 | 0.035199135 | 1 | 215 | OC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1 | O=C(O)c1ccccc1C(=O)OCc1ccccc1 | ["O=C(O)c1ccccc1C(=O)OCc1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 215 | 1 | |
10540 | 5355-48-6 | CC(=O)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C2COC(=O)C=2)O[C@@H]1C | beta-Acetyldigoxin | DTXSID30201760 | DTXCID60124251 | CC(=O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3C2)C2COC(=O)C=2)OC1C | InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3 | NREAGDHHMSOWKZ-UHFFFAOYSA-N | 0 | 0.85000001 | 1 | 217 | CC(=O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3C2)C2COC(=O)C=2)OC1C | CC(=O)OC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C | ["CC(=O)OC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 217 | 1 | |
10554 | 55-73-2 | CN/C(/NCc1ccccc1)=N\C | Bethanidine | DTXSID7022677 | DTXCID302677 | CN/C(/NCC1C=CC=CC=1)=N\C | InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13) | NIVZHWNOUVJHKV-UHFFFAOYSA-N | 0 | 0.89999999 | 1 | 221 | CN/C(/NCC1C=CC=CC=1)=N\C | C/N=C(\NC)NCc1ccccc1 | ["C/N=C(\\NC)NCc1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 221 | 1 | |
10576 | 155206-00-1 | CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O | Bimatoprost | DTXSID30895042 | DTXCID401324598 | CCNC(=O)CCCC=CCC1C(C=CC(O)CCC2C=CC=CC=2)C(O)CC1O | InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) | AQOKCDNYWBIDND-UHFFFAOYSA-N | 0 | 0.12 | 1 | 231 | CCNC(=O)CCCC=CCC1C(C=CC(O)CCC2C=CC=CC=2)C(O)CC1O | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1 | ["CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 231 | 1 | |
10607 | 147536-97-8 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)[n]c([n]c1OCCO)-c1[n]ccc[n]1 | Bosentan | DTXSID7046627 | DTXCID5026627 | COC1=CC=CC=C1OC1C(=NC(=NC=1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1)OCCO | InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) | GJPICJJJRGTNOD-UHFFFAOYSA-N | 0 | 0.029 | 1 | 242 | COC1=CC=CC=C1OC1C(=NC(=NC=1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1)OCCO | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO | ["COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 242 | 1 | |
10613 | 314-40-9 | CC1NC(=O)N(C(C)CC)C(=O)C=1Br | Bromacil | DTXSID4022020 | DTXCID802020 | CC1=NC(=O)N(C(C)CC)C(=O)C1Br | InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5,7H,4H2,1-3H3 | OSOBMCTWSONQHC-UHFFFAOYSA-N | 0 | 0.091383334 | 1 | 245 | CC1=NC(=O)N(C(C)CC)C(=O)C1Br | CCC(C)N1C(=O)N=C(C)C(Br)C1=O | ["CCC(C)N1C(=O)N=C(C)C(Br)C1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 245 | 1 | |
10625 | 4093-35-0 | COc1cc(N)c(Br)cc1C(=O)NCCN(CC)CC | Bromopride | DTXSID0045383 | DTXCID8025383 | COC1=CC(N)=C(Br)C=C1C(=O)NCCN(CC)CC | InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) | GIYAQDDTCWHPPL-UHFFFAOYSA-N | 0 | 0.60000001 | 1 | 249 | COC1=CC(N)=C(Br)C=C1C(=O)NCCN(CC)CC | CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | ["CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 249 | 1 | |
10632 | 51333-22-3 | CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO | Budesonide | DTXSID8020202 | DTXCID50820058 | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO | InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3 | VOVIALXJUBGFJZ-UHFFFAOYSA-N | 0 | 0.125 | 1 | 253 | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 | ["CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 253 | 1 | |
10634 | 57982-78-2 | CC(C)(C)N1CCC(CC1)(c1ccccc1)c1ccccc1 | Budipine | DTXSID20206709 | DTXCID00129200 | CC(C)(C)N1CCC(CC1)(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 | QIHLUZAFSSMXHQ-UHFFFAOYSA-N | 0 | 0.04 | 1 | 254 | CC(C)(C)N1CCC(CC1)(C1C=CC=CC=1)C1C=CC=CC=1 | CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 | ["CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 254 | 1 | |
10660 | 55-98-1 | CS(=O)(=O)OCCCCOS(C)(=O)=O | Busulfan | DTXSID3020910 | DTXCID10910 | CS(=O)(=O)OCCCCOS(C)(=O)=O | InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 | COVZYZSDYWQREU-UHFFFAOYSA-N | 0 | 0.91949999 | 1 | 264 | CS(=O)(=O)OCCCCOS(C)(=O)=O | CS(=O)(=O)OCCCCOS(C)(=O)=O | ["CS(=O)(=O)OCCCCOS(C)(=O)=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 264 | 1 | |
10667 | 77-28-1 | CCCCC1(CC)C(=O)NC(=O)NC1=O | Butethal | DTXSID70227808 | DTXCID80150299 | CCCCC1(CC)C(=O)NC(=O)NC1=O | InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15) | STDBAQMTJLUMFW-UHFFFAOYSA-N | 0 | 0.740000005 | 1 | 267 | CCCCC1(CC)C(=O)NC(=O)NC1=O | CCCCC1(CC)C(=O)NC(=O)NC1=O | ["CCCCC1(CC)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 267 | 1 | |
10674 | 35941-65-2 | CC(CC1c2ccccc2CCc2ccccc21)CN(C)C | Butriptyline | DTXSID6022715 | DTXCID902715 | CC(CC1C2C=CC=CC=2CCC2C=CC=CC=21)CN(C)C | InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3 | ALELTFCQZDXAMQ-UHFFFAOYSA-N | 0 | 0.050000001 | 1 | 270 | CC(CC1C2C=CC=CC=2CCC2C=CC=CC=21)CN(C)C | CC(CC1c2ccccc2CCc2ccccc21)CN(C)C | ["CC(CC1c2ccccc2CCc2ccccc21)CN(C)C"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 270 | 1 | |
10688 | 331-39-5 | OC(=O)C=Cc1cc(O)c(O)cc1 | Caffeic acid | DTXSID5020231 | DTXCID10231 | OC(=O)C=CC1=CC(O)=C(O)C=C1 | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) | QAIPRVGONGVQAS-UHFFFAOYSA-N | 0 | 0.34 | 1 | 275 | OC(=O)C=CC1=CC(O)=C(O)C=C1 | O=C(O)C=Cc1ccc(O)c(O)c1 | ["O=C(O)C=Cc1ccc(O)c(O)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 275 | 1 | |
10707 | 154361-50-9 | C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O | Capecitabine | DTXSID3046451 | DTXCID1026451 | CC1OC(C(O)C1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O | InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23) | GAGWJHPBXLXJQN-UHFFFAOYSA-N | 0 | 0.699999995 | 1 | 284 | CC1OC(C(O)C1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O | CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F | ["CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 284 | 1 | |
10723 | 5697-56-3 | CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O | Carbenoxolone | DTXSID4022733 | DTXCID702733 | CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC(=O)CCC(O)=O | InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40) | OBZHEBDUNPOCJG-UHFFFAOYSA-N | 0 | 0.0075 | 1 | 290 | CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC(=O)CCC(O)=O | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1 | ["CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 290 | 1 | |
10725 | 28860-95-9 | C[C@@](Cc1cc(O)c(O)cc1)(NN)C(O)=O | Carbidopa | DTXSID4022735 | DTXCID502735 | CC(CC1C=C(O)C(O)=CC=1)(NN)C(O)=O | InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16) | TZFNLOMSOLWIDK-UHFFFAOYSA-N | 0 | 0.639999995 | 1 | 291 | CC(CC1C=C(O)C(O)=CC=1)(NN)C(O)=O | CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O | ["CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 291 | 1 | |
10742 | 51781-06-7 | CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 | Carteolol | DTXSID3022746 | DTXCID202746 | CC(C)(C)NCC(O)COC1C=CC=C2NC(=O)CCC=12 | InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) | LWAFSWPYPHEXKX-UHFFFAOYSA-N | 0 | 0.85000001 | 1 | 299 | CC(C)(C)NCC(O)COC1C=CC=C2NC(=O)CCC=12 | CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 | ["CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 299 | 1 | |
10756 | 34444-01-4 | C[n]1[n][n][n]c1SCC1CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N2C=1C(O)=O | Cefamandole | DTXSID7022750 | DTXCID102750 | CN1N=NN=C1SCC1CSC2C(NC(=O)C(O)C3C=CC=CC=3)C(=O)N2C=1C(O)=O | InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29) | OLVCFLKTBJRLHI-UHFFFAOYSA-N | 0 | 0.256666663 | 1 | 304 | CN1N=NN=C1SCC1CSC2C(NC(=O)C(O)C3C=CC=CC=3)C(=O)N2C=1C(O)=O | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1 | ["Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 304 | 1 | |
10767 | 91832-40-5 | C=CC1CS[C@@H]2[C@H](NC(=O)/C(=N\O)/c3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O | Cefdinir | DTXSID8046084 | DTXCID20820060 | C=CC1CSC2C(NC(=O)C(=NO)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O | InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23) | RTXOFQZKPXMALH-UHFFFAOYSA-N | 0 | 0.349999995 | 1 | 307 | C=CC1CSC2C(NC(=O)C(=NO)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1 | ["C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 307 | 1 | |
10776 | 79350-37-1 | C=CC1CS[C@@H]2[C@H](NC(=O)C(=NOCC(O)=O)c3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O | Cefixime | DTXSID7022754 | DTXCID702754 | C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O | InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27) | OKBVVJOGVLARMR-UHFFFAOYSA-N | 0 | 0.319999997 | 1 | 310 | C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1 | ["C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 310 | 1 | |
10825 | 55268-75-2 | CON=C(c1ccco1)C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(C(O)=O)N2C1=O | Cefuroxime | DTXSID5022774 | DTXCID302774 | CON=C(C1=CC=CO1)C(=O)NC1C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O | InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24) | JFPVXVDWJQMJEE-UHFFFAOYSA-N | 0 | 0.620000003 | 1 | 331 | CON=C(C1=CC=CO1)C(=O)NC1C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O | CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1 | ["CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 331 | 1 | |
10829 | 169590-42-5 | Cc1ccc(cc1)-c1cc([n][n]1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F | Celecoxib | DTXSID0022777 | DTXCID502777 | CC1C=CC(=CC=1)C1=CC(=NN1C1C=CC(=CC=1)S(N)(=O)=O)C(F)(F)F | InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) | RZEKVGVHFLEQIL-UHFFFAOYSA-N | 0 | 0.03 | 1 | 332 | CC1C=CC(=CC=1)C1=CC(=NN1C1C=CC(=CC=1)S(N)(=O)=O)C(F)(F)F | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | ["Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 332 | 1 | |
10832 | 10206-21-0 | CC(=O)OCC1CS[C@@H]2[C@H](NC(=O)CC#N)C(=O)N2C=1C(O)=O | Cephacetrile | DTXSID0022779 | DTXCID302779 | CC(=O)OCC1CSC2C(NC(=O)CC#N)C(=O)N2C=1C(O)=O | InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21) | RRYMAQUWDLIUPV-UHFFFAOYSA-N | 0 | 0.800000005 | 1 | 334 | CC(=O)OCC1CSC2C(NC(=O)CC#N)C(=O)N2C=1C(O)=O | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)C2SC1 | ["CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)C2SC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 334 | 1 | |
10836 | 50-59-9 | [O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccc[s]3)C(=O)N12)C[n+]1ccccc1 | Cephaloridine | DTXSID9022782 | DTXCID802782 | [O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1 | InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26) | CZTQZXZIADLWOZ-UHFFFAOYSA-N | 0 | 0.800000005 | 1 | 336 | [O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1 | O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12 | ["O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 336 | 1 | |
10860 | 56-75-7 | [O-][N+](=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl | Chloramphenicol | DTXSID7020265 | DTXCID90265 | [O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl | InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) | WIIZWVCIJKGZOK-UHFFFAOYSA-N | 0 | 0.440249997 | 1 | 345 | [O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl | O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | ["O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 345 | 1 | |
10892 | 132-22-9 | CN(C)CCC(c1cccc[n]1)c1ccc(Cl)cc1 | Chlorpheniramine | DTXSID0022804 | DTXCID402804 | CN(C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1 | InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 | SOYKEARSMXGVTM-UHFFFAOYSA-N | 0 | 0.5 | 1 | 358 | CN(C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1 | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | ["CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 358 | 1 | |
10903 | 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 | 0.01 | 1 | 362 | 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_fu | opera_fu/FU_QR.csv | 362 | 1 | |
10916 | 95-25-0 | O=C1Nc2cc(Cl)ccc2O1 | Chlorzoxazone | DTXSID9022813 | DTXCID302813 | O=C1NC2=CC(Cl)=CC=C2O1 | InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) | TZFWDZFKRBELIQ-UHFFFAOYSA-N | 0 | 0.845 | 1 | 368 | O=C1NC2=CC(Cl)=CC=C2O1 | O=c1[nH]c2cc(Cl)ccc2o1 | ["O=c1[nH]c2cc(Cl)ccc2o1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 368 | 1 | |
10921 | 141845-82-1 | CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1 | Ciclesonide | DTXSID9046659 | DTXCID7026659 | CC(C)C(=O)OCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C)C1CCCCC1 | InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3 | LUKZNWIVRBCLON-UHFFFAOYSA-N | 0 | 0.01 | 1 | 371 | CC(C)C(=O)OCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C)C1CCCCC1 | CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | ["CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 371 | 1 | |
10924 | 29342-05-0 | CC1C=C(C2CCCCC2)N(O)C(=O)C=1 | Ciclopirox | DTXSID9048564 | DTXCID2028193 | CC1C=C(C2CCCCC2)N(O)C(=O)C=1 | InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 | SCKYRAXSEDYPSA-UHFFFAOYSA-N | 0 | 0.045 | 1 | 372 | CC1C=C(C2CCCCC2)N(O)C(=O)C=1 | Cc1cc(C2CCCCC2)n(O)c(=O)c1 | ["Cc1cc(C2CCCCC2)n(O)c(=O)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 372 | 1 | |
10948 | 28657-80-9 | CCN1N=C(C(=O)c2cc3OCOc3cc12)C(O)=O | Cinoxacin | DTXSID8022822 | DTXCID202822 | CCN1N=C(C(=O)C2=CC3OCOC=3C=C12)C(O)=O | InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) | VDUWPHTZYNWKRN-UHFFFAOYSA-N | 0 | 0.360000005 | 1 | 382 | CCN1N=C(C(=O)C2=CC3OCOC=3C=C12)C(O)=O | CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | ["CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 382 | 1 | |
10950 | 52214-84-3 | CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O | Ciprofibrate | DTXSID8020331 | DTXCID20331 | CC(C)(OC1C=CC(=CC=1)C1CC1(Cl)Cl)C(O)=O | InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17) | KPSRODZRAIWAKH-UHFFFAOYSA-N | 0 | 0.050000001 | 1 | 383 | CC(C)(OC1C=CC(=CC=1)C1CC1(Cl)Cl)C(O)=O | CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O | ["CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 383 | 1 | |
10975 | 105956-97-6 | NC1CN(CC1)c1c(Cl)c2c(cc1F)C(=O)C(=CN2C1CC1)C(O)=O | Clinafloxacin | DTXSID80869455 | DTXCID40817437 | NC1CN(CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O | InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) | QGPKADBNRMWEQR-UHFFFAOYSA-N | 0 | 0.95999999 | 1 | 392 | NC1CN(CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O | NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 | ["NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 392 | 1 | |
10983 | 10596-23-3 | OP(O)(=O)C(Cl)(Cl)P(O)(O)=O | Clodronic acid | DTXSID8046959 | DTXCID2022670 | OP(O)(=O)C(Cl)(Cl)P(O)(O)=O | InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9) | ACSIXWWBWUQEHA-UHFFFAOYSA-N | 0 | 0.639999995 | 1 | 395 | OP(O)(=O)C(Cl)(Cl)P(O)(O)=O | O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | ["O=P(O)(O)C(Cl)(Cl)P(=O)(O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 395 | 1 | |
10988 | 637-07-0 | CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC | Clofibrate | DTXSID3020336 | DTXCID70336 | CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCC | InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 | KNHUKKLJHYUCFP-UHFFFAOYSA-N | 0 | 0.04 | 1 | 398 | CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCC | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | ["CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 398 | 1 | |
11004 | 636-54-4 | CC1CCCC(C)N1NC(=O)c1cc(c(Cl)cc1)S(N)(=O)=O | Clopamide | DTXSID1022847 | DTXCID802847 | CC1CCCC(C)N1NC(=O)C1C=C(C(Cl)=CC=1)S(N)(=O)=O | InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21) | LBXHRAWDUMTPSE-UHFFFAOYSA-N | 0 | 0.5 | 1 | 404 | CC1CCCC(C)N1NC(=O)C1C=C(C(Cl)=CC=1)S(N)(=O)=O | CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | ["CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 404 | 1 | |
11005 | 113665-84-2 | COC(=O)[C@H](c1ccccc1Cl)N1Cc2cc[s]c2CC1 | Clopidogrel | DTXSID6022848 | DTXCID202848 | COC(=O)C(C1=CC=CC=C1Cl)N1CC2C=CSC=2CC1 | InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 | GKTWGGQPFAXNFI-UHFFFAOYSA-N | 0 | 0.02 | 1 | 405 | COC(=O)C(C1=CC=CC=C1Cl)N1CC2C=CSC=2CC1 | COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1 | ["COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 405 | 1 | |
11012 | 23887-31-2 | OC(=O)C1N=C(c2cc(Cl)ccc2NC1=O)c1ccccc1 | Clorazepate | DTXSID20863674 | DTXCID40812260 | OC(=O)C1N=C(C2C=C(Cl)C=CC=2NC1=O)C1C=CC=CC=1 | InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22) | XDDJGVMJFWAHJX-UHFFFAOYSA-N | 0 | 0.090000002 | 1 | 408 | OC(=O)C1N=C(C2C=C(Cl)C=CC=2NC1=O)C1C=CC=CC=1 | O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | ["O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 408 | 1 | |
11021 | 61-72-3 | Cc1o[n]c(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O)-c1ccccc1Cl | Cloxacillin | DTXSID5022853 | DTXCID502853 | CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl | InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27) | LQOLIRLGBULYKD-UHFFFAOYSA-N | 0 | 0.050000001 | 1 | 413 | CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl | Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | ["Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 413 | 1 | |
11042 | 56-72-4 | CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC | Coumaphos | DTXSID2020347 | DTXCID20347 | CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 | BXNANOICGRISHX-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 421 | CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | ["CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 421 | 1 | |
11044 | 91-64-5 | O=C1C=Cc2ccccc2O1 | Coumarin | DTXSID7020348 | DTXCID50348 | O=C1C=CC2C=CC=CC=2O1 | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | 0 | 0.19223999 | 1 | 422 | O=C1C=CC2C=CC=CC=2O1 | O=c1ccc2ccccc2o1 | ["O=c1ccc2ccccc2o1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 422 | 1 | |
11077 | 129-03-3 | CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc21 | Cyproheptadine | DTXSID8022872 | DTXCID702872 | CN1CCC(CC1)=C1C2C=CC=CC=2C=CC2C=CC=CC=21 | InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 | JJCFRYNCJDLXIK-UHFFFAOYSA-N | 0 | 0.025 | 1 | 436 | CN1CCC(CC1)=C1C2C=CC=CC=2C=CC2C=CC=CC=21 | CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | ["CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 436 | 1 | |
11100 | 133099-04-4 | NC(=O)C([C@H]1CN(CC1)CCc1cc2CCOc2cc1)(c1ccccc1)c1ccccc1 | Darifenacin | DTXSID2048290 | DTXCID3028265 | NC(=O)C(C1CN(CC1)CCC1=CC2CCOC=2C=C1)(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) | HXGBXQDTNZMWGS-UHFFFAOYSA-N | 0 | 0.02 | 1 | 446 | NC(=O)C(C1CN(CC1)CCC1=CC2CCOC=2C=C1)(C1C=CC=CC=1)C1C=CC=CC=1 | NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1 | ["NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 446 | 1 | |
11106 | 584-79-2|28434-00-6 | CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C | Allethrin|S-Bioallethrin | DTXSID8035180|DTXSID2039336 | DTXCID6015180|DTXCID0019336 | 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 | 0.2640895835 | 1 | 450 | 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_fu | opera_fu/FU_QR.csv | 450 | 1 | |
11124 | 52918-63-5 | CC1(C)[C@@H]([C@@H]1C=C(Br)Br)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1 | Deltamethrin | DTXSID8020381 | DTXCID20381 | CC1(C)C(C1C=C(Br)Br)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1 | InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 | OWZREIFADZCYQD-UHFFFAOYSA-N | 0 | 0.01 | 1 | 459 | CC1(C)C(C1C=C(Br)Br)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1 | CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | ["CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 459 | 1 | |
11143 | 50-02-2|378-44-9 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | Dexamethasone|Betamethasone | DTXSID3020384|DTXSID3022667 | DTXCID10384|DTXCID002667 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 | UREBDLICKHMUKA-UHFFFAOYSA-N | 0 | 0.3123333315 | 1 | 466 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | ["CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 466 | 1 | |
11149 | 119817-90-2 | CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1cc(Cl)c(Cl)cc1 | Dexloxiglumide | DTXSID50152604 | DTXCID8075095 | CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) | QNQZBKQEIFTHFZ-UHFFFAOYSA-N | 0 | 0.022666667 | 1 | 467 | CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1 | CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | ["CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 467 | 1 | |
11157 | 149003-01-0 | Cl.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | Dexrazoxane hydrochloride | DTXSID60164152 | DTXCID9086643 | CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19) | BMKDZUISNHGIBY-UHFFFAOYSA-N | Cl | 170 | 0.9850000015 | 1 | 469 | CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | ["CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 469 | 1 |
11167 | 199796-52-6 | CC1(C)C2[C@@H](OC(C)=O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@]1(O)C[C@H](OC(=O)[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C=2C)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(C)=O | DHA-Paclitaxel | DTXSID00873216 | DTXCID90820719 | CC1(C)C2C(OC(C)=O)C(=O)C3(C)C(C(OC(=O)C4C=CC=CC=4)C1(O)CC(OC(=O)C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(NC(=O)C1C=CC=CC=1)C1C=CC=CC=1)C=2C)C1(COC1CC3O)OC(C)=O | InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24... | LRCZQSDQZJBHAF-UHFFFAOYSA-N | 0 | 0.0027166665 | 1 | 474 | CC1(C)C2C(OC(C)=O)C(=O)C3(C)C(C(OC(=O)C4C=CC=CC=4)C1(O)CC(OC(=O)C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(NC(=O)C1C=CC=CC=1)C1C=CC=CC=1)C=2C)C1(COC1CC3O)OC(C)=O | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1 | ["CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 474 | 1 | |
11173 | 561-27-3 | CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O | 3,6-Diacetylmorphine | DTXSID6046761 | DTXCID4026761 | CN1CCC23C4OC5C2=C(CC1C3C=CC4OC(C)=O)C=CC=5OC(C)=O | InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3 | GVGLGOZIDCSQPN-UHFFFAOYSA-N | 0 | 0.9975 | 1 | 477 | CN1CCC23C4OC5C2=C(CC1C3C=CC4OC(C)=O)C=CC=5OC(C)=O | CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341 | ["CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 477 | 1 | |
11178 | 439-14-5 | CN1C(=O)CN=C(c2cc(Cl)ccc12)c1ccccc1 | Diazepam | DTXSID4020406 | DTXCID20406 | CN1C(=O)CN=C(C2C=C(Cl)C=CC1=2)C1C=CC=CC=1 | InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 | AAOVKJBEBIDNHE-UHFFFAOYSA-N | 0 | 0.0165 | 1 | 479 | CN1C(=O)CN=C(C2C=C(Cl)C=CC1=2)C1C=CC=CC=1 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | ["CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 479 | 1 | |
11206 | 99-30-9 | Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O | Dicloran | DTXSID2020426 | DTXCID60426 | NC1C(Cl)=CC(=CC=1Cl)[N+]([O-])=O | InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | BIXZHMJUSMUDOQ-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 489 | NC1C(Cl)=CC(=CC=1Cl)[N+]([O-])=O | Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | ["Nc1c(Cl)cc([N+](=O)[O-])cc1Cl"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 489 | 1 | |
11226 | 115-32-2 | OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl | Dicofol | DTXSID4020450 | DTXCID40450 | OC(C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)C(Cl)(Cl)Cl | InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H | UOAMTSKGCBMZTC-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 495 | OC(C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)C(Cl)(Cl)Cl | OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl | ["OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 495 | 1 | |
11228 | 66-76-2 | OC1=C(CC2C(=O)Oc3ccccc3C=2O)C(=O)Oc2ccccc12 | Dicumarol | DTXSID8021729 | DTXCID701729 | O=C1OC2=CC=CC=C2C(=O)C1CC1C(=O)C2=CC=CC=C2OC1=O | InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2 | HIZKPJUTKKJDGA-UHFFFAOYSA-N | 0 | 0.01 | 1 | 496 | O=C1OC2=CC=CC=C2C(=O)C1CC1C(=O)C2=CC=CC=C2OC1=O | O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O | ["O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 496 | 1 | |
11240 | 84-17-3 | CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1 | Dienestrol | DTXSID7022382 | DTXCID50809641 | CC=C(C(=CC)C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3 | NFDFQCUYFHCNBW-UHFFFAOYSA-N | 0 | 0.35 | 1 | 501 | CC=C(C(=CC)C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1 | ["CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 501 | 1 | |
11245 | 111-46-6 | OCCOCCO | Diethylene glycol | DTXSID8020462 | DTXCID20462 | OCCOCCO | InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 | MTHSVFCYNBDYFN-UHFFFAOYSA-N | 0 | 0.97 | 1 | 504 | OCCOCCO | OCCOCCO | ["OCCOCCO"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 504 | 1 | |
11261 | 71-63-6 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 | Digitoxin | DTXSID0022933 | DTXCID102933 | CC12CCC(CC1CCC1C2CCC2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1 | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3 | WDJUZGPOPHTGOT-UHFFFAOYSA-N | 0 | 0.058666666 | 1 | 512 | CC12CCC(CC1CCC1C2CCC2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1 | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | ["CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 512 | 1 | |
11300 | 88-85-7 | CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O | Dinoseb | DTXSID3020207 | DTXCID30207 | CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O | InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 | OWZPCEFYPSAJFR-UHFFFAOYSA-N | 0 | 4.3E-4 | 1 | 529 | CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | ["CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 529 | 1 | |
11309 | 86-73-7 | C1c2ccccc2-c2ccccc21 | Fluorene | DTXSID8024105 | DTXCID604105 | C1C2C=CC=CC=2C2C=CC=CC=21 | InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 | NIHNNTQXNPWCJQ-UHFFFAOYSA-N | 0 | 0.015668798 | 1 | 534 | C1C2C=CC=CC=2C2C=CC=CC=21 | c1ccc2c(c1)Cc1ccccc1-2 | ["c1ccc2c(c1)Cc1ccccc1-2"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 534 | 1 | |
11327 | 97-77-8 | CCN(CC)C(=S)SSC(=S)N(CC)CC | Disulfiram | DTXSID1021322 | DTXCID101322 | CCN(CC)C(=S)SSC(=S)N(CC)CC | InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 | AUZONCFQVSMFAP-UHFFFAOYSA-N | 0 | 0.5 | 1 | 542 | CCN(CC)C(=S)SSC(=S)N(CC)CC | CCN(CC)C(=S)SSC(=S)N(CC)CC | ["CCN(CC)C(=S)SSC(=S)N(CC)CC"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 542 | 1 | |
11332 | 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 | 0.168881667 | 1 | 545 | 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_fu | opera_fu/FU_QR.csv | 545 | 1 | |
11359 | 74191-85-8 | COc1cc2[n]c([n]c(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 | Doxazosin | DTXSID7022964 | DTXCID402964 | COC1C=C2N=C(N=C(N)C2=CC=1OC)N1CCN(CC1)C(=O)C1COC2C=CC=CC=2O1 | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) | RUZYUOTYCVRMRZ-UHFFFAOYSA-N | 0 | 0.032333333 | 1 | 555 | COC1C=C2N=C(N=C(N)C2=CC=1OC)N1CCN(CC1)C(=O)C1COC2C=CC=CC=2O1 | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC | ["COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 555 | 1 | |
11366 | 3094-09-5 | C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O | Doxifluridine | DTXSID2022967 | DTXCID602967 | CC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O | InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16) | ZWAOHEXOSAUJHY-UHFFFAOYSA-N | 0 | 0.610000003 | 1 | 557 | CC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O | CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O | ["CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 557 | 1 | |
11376 | 1972-08-3 | CC1CC[C@@H]2[C@@H](C=1)c1c(O)cc(CCCCC)cc1OC2(C)C | Tetrahydrocannabinol | DTXSID6021327 | DTXCID101327 | CC1CCC2C(C=1)C1=C(O)C=C(CCCCC)C=C1OC2(C)C | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 | CYQFCXCEBYINGO-UHFFFAOYSA-N | 0 | 0.03 | 1 | 559 | CC1CCC2C(C=1)C1=C(O)C=C(CCCCC)C=C1OC2(C)C | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21 | ["CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 559 | 1 | |
11381 | 14009-24-6 | CCOc1ccc(/C=C2\NCCc3cc(OCC)c(cc3\2)OCC)cc1OCC | Drotaverine | DTXSID60161227 | DTXCID9083718 | CCOC1=CC2CCN=C(CC3=CC(OCC)=C(C=C3)OCC)C=2C=C1OCC | InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3 | NCVXEYAKRVJMTQ-UHFFFAOYSA-N | 0 | 0.12 | 1 | 562 | CCOC1=CC2CCN=C(CC3=CC(OCC)=C(C=C3)OCC)C=2C=C1OCC | CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC | ["CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 562 | 1 | |
11406 | 115-29-7 | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | Endosulfan | DTXSID1020560 | DTXCID70560 | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 | RDYMFSUJUZBWLH-UHFFFAOYSA-N | 0 | 0.0025 | 1 | 575 | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | ["O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 575 | 1 | |
11428 | 56420-45-2|23214-92-8 | C[C@@H]1O[C@H](C[C@H](N)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c21)C(=O)CO | Epirubicin|Doxorubicin | DTXSID0022987|DTXSID8021480 | DTXCID202987|DTXCID301480 | CC1OC(CC(N)C1O)OC1CC(O)(CC2C1=C(O)C1C(=O)C3=C(C=CC=C3C(=O)C=1C=2O)OC)C(=O)CO | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 | AOJJSUZBOXZQNB-UHFFFAOYSA-N | 0 | 0.258333335 | 1 | 586 | CC1OC(CC(N)C1O)OC1CC(O)(CC2C1=C(O)C1C(=O)C3=C(C=CC=C3C(=O)C=1C=2O)OC)C(=O)CO | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | ["COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1"] | valid | 0 | opera_fu | opera_fu/FU_QR.csv | 586 | 1 |
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OPERA unbound fractions
OPERA experimental endpoint data for unbound fractions. 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_fu", "000_FU_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_FU_QR |
test, train | 1,613 | FU (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: Source label origin.
- valid structures: Molecular structure parsing results.
- 51% undefined stereo: Source structures with unspecified stereochemistry.
- 6% PAINS alerts: Molecules matching PAINS substructures, which often interfere with assays.
- 1,605 labeled molecules: Median molecules with a label per task.
- split shares 4 structures: Source split assignments and shared-structure counts.
Dataset notes
- Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
- Tr_1_Tst_0 defines the source split. Endpoint columns include source missing-value and sentinel codes.
- 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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