Datasets:
ChemID stringlengths 1 5 | Original_SMILES stringlengths 1 776 | CASRN stringlengths 7 12 | casrn_1 stringlengths 0 12 | Name stringlengths 0 230 | DTXSID stringlengths 0 15 | dsstox_compound_id stringlengths 0 15 | Canonical_QSARr stringlengths 1 790 | InChI_Code_QSARr stringlengths 10 2.52k | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 160
values | Salt_Solvent_ID stringclasses 74
values | CATMoS_Tr_Tst stringclasses 1
value | N_LD50 stringclasses 19
values | CATMoS_LD50_mgkg stringlengths 3 18 | nbr_models_VT stringclasses 32
values | CATMoS_VT_data stringclasses 3
values | consensus_VT stringclasses 3
values | concordance_VT stringclasses 163
values | nbr_models_NT stringclasses 33
values | CATMoS_NT_data stringclasses 3
values | consensus_NT stringclasses 3
values | concordance_NT stringclasses 194
values | nbr_models_EPA stringclasses 25
values | CATMoS_EPA_data stringclasses 5
values | consensus_EPA stringclasses 5
values | concordance_EPA stringclasses 226
values | nbr_models_GHS stringclasses 22
values | CATMoS_GHS_data stringclasses 6
values | consensus_GHS stringclasses 6
values | concordance_GHS stringclasses 203
values | nbr_models_LD50 stringclasses 25
values | CATMoS_logLD50_data stringlengths 0 21 | consensus_LD50 stringlengths 0 21 | concordance_LD50 stringclasses 241
values | CATMoS_LD50_str stringlengths 1 10 | CATMoS_VT_pred stringclasses 3
values | CATMoS_NT_pred stringclasses 3
values | CATMoS_EPA_pred stringclasses 5
values | CATMoS_GHS_pred stringclasses 6
values | CATMoS_LD50_pred stringlengths 0 19 | AD_CATMoS stringclasses 2
values | AD_index_CATMoS stringclasses 2
values | Conf_index_CATMoS stringlengths 0 17 | source_sdf_record stringlengths 1 5 | SMILES_original stringlengths 1 790 | SMILES_canonical stringlengths 1 774 | structure_key stringlengths 5 778 | 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 5 50.7k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2830 | CC=CC(C)=O | 625-33-2 | 625-33-2 | 3-Penten-2-one | DTXSID0060800 | DTXCID3043366 | CC=CC(C)=O | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3 | LABTWGUMFABVFG-UHFFFAOYSA-N | 0 | Tr | 1 | 3200.0 | 29 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.5517241379310345 | 22 | 3 | 3 | 0.9090909090909091 | 20 | 5 | 5 | 0.55 | 23 | 3.505149978319906 | 3.2123628674321187 | 0.8260869565217391 | 3200 | 0 | 1 | 3 | 5 | 3.40669643154805 | 1 | 1 | 0.826086956521739 | 2769 | CC=CC(C)=O | CC=CC(C)=O | ["CC=CC(C)=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 2,769 | 1 | |
5059 | CC(=O)C(N=Nc1ccc(cc1Cl)-c1cc(Cl)c(cc1)N=NC(C(=O)Nc1ccccc1)C(C)=O)C(=O)Nc1ccccc1 | 6358-85-6 | 6358-85-6 | C.I. Pigment Yellow 12 | DTXSID1021451 | DTXCID30809927 | CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | InChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44) | GNCOVOVCHIHPHP-UHFFFAOYSA-N | 0 | Tr | 10 | 3504.0 | 30 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.8275862068965517 | 22 | 3 | 3 | 0.7272727272727273 | 20 | 5 | 5 | 0.85 | 23 | 3.5445640974960426 | 3.341407592905817 | 0.9130434782608695 | 3083-3925 | 0 | 1 | 3 | 5 | 3.34140759290582 | 1 | 1 | 0.86358048248603 | 4951 | CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC=CC=1)C(C)=O)C(=O)NC1C=CC=CC=1 | CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1 | ["CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 4,951 | 1 | |
5221 | [Na+].[Na+].[O-]C(=O)CNCC([O-])=O | 928-72-3 | 928-72-3 | Glycine, N-(carboxymethyl)-, disodium salt | DTXSID1027340 | DTXCID507340 | OC(=O)CNCC(O)=O | InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) | NBZBKCUXIYYUSX-UHFFFAOYSA-N | [Na+] | 110 | Tr | 1 | 8070.0 | 28 | 0 | 0 | 0.9642857142857143 | 29 | 1 | 1 | 0.896551724137931 | 21 | 4 | 4 | 0.6190476190476191 | 20 | 5 | 5 | 0.85 | 22 | 3.9068735347220698 | 3.6148311661858488 | 0.7272727272727273 | 8070 | 0 | 1 | 4 | 5 | 3.80690058526093 | 1 | 1 | 0.85 | 5102 | OC(=O)CNCC(O)=O | O=C(O)CNCC(=O)O | ["O=C(O)CNCC(=O)O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 5,102 | 1 |
5534 | CC(C)=CCC/C(/C)=C/COC(=O)Cc1ccccc1 | 102-22-7 | 102-22-7 | (1E)-2,6-Dimethylhepta-1,5-dien-1-yl phenylacetate | DTXSID1051513 | DTXCID2030061 | CC(C)=CCCC(C)=CCOC(=O)CC1C=CC=CC=1 | InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3 | UXAIJXIHZDZMSK-UHFFFAOYSA-N | 0 | Tr | 1 | 7500.0 | 29 | 0 | 0 | 1.0 | 28 | 1 | 1 | 0.8928571428571429 | 22 | 4 | 4 | 0.6363636363636364 | 20 | 5 | 5 | 0.9 | 21 | 3.5448885389139115 | 0.8571428571428571 | >5001 | 0 | 1 | 4 | 5 | 3.77192927162497 | 1 | 1 | 0.892857142857143 | 5377 | CC(C)=CCCC(C)=CCOC(=O)CC1C=CC=CC=1 | CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1 | ["CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 5,377 | 1 | ||
5617 | CC[n]1c2ccccc2c2ccccc12 | 86-28-2 | 86-28-2 | 9-Ethylcarbazole | DTXSID1052585 | DTXCID8031158 | CCN1C2=CC=CC=C2C2C=CC=CC1=2 | InChI=1S/C14H13N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,2H2,1H3 | PLAZXGNBGZYJSA-UHFFFAOYSA-N | 0 | Tr | 1 | 6251.0 | 30 | 0 | 0 | 1.0 | 25 | 1 | 0 | 0.64 | 19 | 4 | 3 | 0.3157894736842105 | 20 | 5 | 4 | 0.4 | 21 | 2.8930571087254515 | 0.6666666666666666 | >5001 | 0 | 0 | 3 | 4 | 2.89305710872545 | 1 | 1 | 0.64 | 5453 | CCN1C2=CC=CC=C2C2C=CC=CC1=2 | CCn1c2ccccc2c2ccccc21 | ["CCn1c2ccccc2c2ccccc21"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 5,453 | 1 | ||
6094 | CCN(CCC#N)CC | 5351-04-2 | 5351-04-2 | Propanenitrile, 3-(diethylamino)- | DTXSID1063807 | DTXCID8041452 | CCN(CCC#N)CC | InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3 | LFFKXGFSDGRFQA-UHFFFAOYSA-N | 0 | Tr | 1 | 1250.0 | 25 | 0 | 0 | 0.92 | 26 | 0 | 0 | 0.9230769230769231 | 20 | 3 | 3 | 0.65 | 19 | 4 | 4 | 0.631578947368421 | 20 | 2.800199910111971 | 0.8 | 501-2000 | 0 | 0 | 3 | 4 | 2.80019991011197 | 1 | 1 | 0.8 | 5914 | CCN(CCC#N)CC | CCN(CC)CCC#N | ["CCN(CC)CCC#N"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 5,914 | 1 | ||
7463 | OP(O)(=O)c1ccccc1 | 1571-33-1 | 1571-33-1 | Phenylphosphonic acid | DTXSID2044399 | DTXCID0024399 | OP(O)(=O)C1C=CC=CC=1 | InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) | QLZHNIAADXEJJP-UHFFFAOYSA-N | 0 | Tr | 1 | 3500.0 | 27 | 0 | 0 | 0.9629629629629629 | 26 | 1 | 1 | 0.6153846153846154 | 19 | 3 | 3 | 0.7894736842105263 | 16 | 5 | 4 | 0.25 | 22 | 3.2579648876606995 | 0.9090909090909091 | 2001-5000 | 0 | 1 | 3 | 5 | 3.42949744166234 | 1 | 1 | 0.819228042912253 | 7221 | OP(O)(=O)C1C=CC=CC=1 | O=P(O)(O)c1ccccc1 | ["O=P(O)(O)c1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 7,221 | 1 | ||
7637 | CC(C)c1ccc(CC=C)cc1 | 4395-92-0 | 4395-92-0 | 4-Isopropylphenylacetaldehyde | DTXSID2052102 | DTXCID0030669 | CC(C)C1C=CC(CC=C)=CC=1 | InChI=1S/C12H16/c1-4-5-11-6-8-12(9-7-11)10(2)3/h4,6-10H,1,5H2,2-3H3 | QBLYEXXCHLBGNO-UHFFFAOYSA-N | 0 | Tr | 1 | 4100.0 | 28 | 0 | 0 | 1.0 | 27 | 1 | 1 | 0.8888888888888888 | 22 | 3 | 3 | 0.7727272727272727 | 20 | 5 | 5 | 0.85 | 24 | 3.612783856719735 | 3.4251657798141775 | 0.8333333333333334 | 4100 | 0 | 1 | 3 | 5 | 3.42516577981418 | 1 | 1 | 0.868989898989899 | 7368 | CC(C)C1C=CC(CC=C)=CC=1 | C=CCc1ccc(C(C)C)cc1 | ["C=CCc1ccc(C(C)C)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 7,368 | 1 | |
8485 | O=C=Nc1cc(Cl)cc(Cl)c1 | 34893-92-0 | 34893-92-0 | 3,5-Dichlorophenyl isocyanate | DTXSID2067878 | DTXCID4038922 | O=C=NC1C=C(Cl)C=C(Cl)C=1 | InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H | XEFUJGURFLOFAN-UHFFFAOYSA-N | 0 | Tr | 1 | 7000.0 | 27 | 0 | 0 | 1.0 | 25 | 1 | 1 | 0.64 | 20 | 4 | 3 | 0.7 | 17 | 5 | 4 | 0.4117647058823529 | 19 | 3.1412586595138015 | 0.7894736842105263 | >5001 | 0 | 1 | 3 | 5 | 3.37114432758889 | 1 | 1 | 0.782368421052632 | 8186 | O=C=NC1C=C(Cl)C=C(Cl)C=1 | O=C=Nc1cc(Cl)cc(Cl)c1 | ["O=C=Nc1cc(Cl)cc(Cl)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 8,186 | 1 | ||
9313 | Oc1ccc(cc1)C(O)=O | 99-96-7 | 99-96-7 | 4-Hydroxybenzoic acid | DTXSID3026647 | DTXCID806647 | OC1C=CC(=CC=1)C(O)=O | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) | FJKROLUGYXJWQN-UHFFFAOYSA-N | 0 | Tr | 3 | 4812.0 | 29 | 0 | 0 | 1.0 | 27 | 1 | 1 | 0.9259259259259259 | 20 | 3 | 3 | 0.55 | 20 | 5 | 5 | 0.7 | 22 | 3.682325618667807 | 3.3890014392674543 | 0.8636363636363636 | 4812 | 0 | 1 | 3 | 5 | 3.38900143926745 | 1 | 1 | 0.863636363636364 | 8978 | OC1C=CC(=CC=1)C(O)=O | O=C(O)c1ccc(O)cc1 | ["O=C(O)c1ccc(O)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 8,978 | 1 | |
9320 | CCCCCCCCCCCCCCCCCCCCCC(O)=O | 112-85-6 | 112-85-6 | Docosanoic acid | DTXSID3026930 | DTXCID306930 | CCCCCCCCCCCCCCCCCCCCCC(O)=O | InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) | UKMSUNONTOPOIO-UHFFFAOYSA-N | 0 | Tr | 4 | 4001.0 | 29 | 0 | 0 | 1.0 | 26 | 1 | 1 | 0.8846153846153846 | 22 | 4 | 0.9090909090909091 | 20 | 5 | 5 | 0.95 | 24 | 3.8276925811812057 | 0.75 | >2001 | 0 | 1 | 4 | 5 | 3.82769258118121 | 1 | 1 | 0.909090909090909 | 8985 | CCCCCCCCCCCCCCCCCCCCCC(O)=O | CCCCCCCCCCCCCCCCCCCCCC(=O)O | ["CCCCCCCCCCCCCCCCCCCCCC(=O)O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 8,985 | 1 | |||
9324 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC | 122-32-7 | 122-32-7 | Glyceryl trioleate | DTXSID3026988 | DTXCID006988 | CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3 | PHYFQTYBJUILEZ-UHFFFAOYSA-N | 0 | Tr | 1 | 2751.0 | 30 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.896551724137931 | 19 | 3 | 4 | 0.6842105263157895 | 20 | 5 | 5 | 0.9 | 22 | 4.117470031806537 | 0.45454545454545453 | >2001 | 0 | 1 | 4 | 5 | 4.11747003180654 | 1 | 1 | 0.896551724137931 | 8988 | CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC | CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC | ["CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 8,988 | 1 | ||
9518 | CCCc1ccccc1 | 103-65-1 | 103-65-1 | Propylbenzene | DTXSID3042219 | DTXCID1022219 | CCCC1C=CC=CC=1 | InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 | ODLMAHJVESYWTB-UHFFFAOYSA-N | 0 | Tr | 1 | 6040.0 | 28 | 0 | 0 | 1.0 | 25 | 1 | 1 | 0.88 | 20 | 4 | 3 | 0.5 | 19 | 5 | 5 | 0.6842105263157895 | 23 | 3.7810369386211318 | 3.469631158276834 | 0.6521739130434783 | 6040 | 0 | 1 | 3 | 5 | 3.46963115827683 | 1 | 1 | 0.743276887871854 | 9164 | CCCC1C=CC=CC=1 | CCCc1ccccc1 | ["CCCc1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 9,164 | 1 | |
9553 | [O-]S(=O)(=O)CCC[n+]1ccccc1 | 15471-17-7 | 15471-17-7 | 3-(Pyridinium-1-yl)propane-1-sulfonate | DTXSID3044592 | DTXCID1024592 | [O-]S(=O)(=O)CCC[N+]1C=CC=CC=1 | InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | REEBJQTUIJTGAL-UHFFFAOYSA-N | 0 | Tr | 1 | 6251.0 | 25 | 0 | 0 | 0.92 | 24 | 1 | 1 | 0.75 | 16 | 4 | 3 | 0.375 | 14 | 5 | 4 | 0.2857142857142857 | 18 | 2.9873320942628556 | 0.6111111111111112 | >5001 | 0 | 0 | 3 | 4 | 2.98733209426286 | 1 | 1 | 0.547956349206349 | 9193 | [O-]S(=O)(=O)CCC[N+]1C=CC=CC=1 | O=S(=O)([O-])CCC[n+]1ccccc1 | ["O=S(=O)([O-])CCC[n+]1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 9,193 | 1 | ||
9647 | CCC(CC)C=O | 97-96-1 | 97-96-1 | 2-Ethylbutyraldehyde | DTXSID3049380 | DTXCID6029339 | CCC(CC)C=O | InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 | UNNGUFMVYQJGTD-UHFFFAOYSA-N | 0 | Tr | 1 | 3980.0 | 29 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.896551724137931 | 20 | 3 | 3 | 0.8 | 21 | 5 | 5 | 0.9047619047619048 | 24 | 3.599883072073687 | 3.482420309190492 | 1.0 | 3980 | 0 | 1 | 3 | 5 | 3.48242030919049 | 1 | 1 | 0.920262725779967 | 9274 | CCC(CC)C=O | CCC(C=O)CC | ["CCC(C=O)CC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 9,274 | 1 | |
10354 | COC(=O)c1cc(cc(c1)C(=O)OC)[N+]([O-])=O | 13290-96-5 | 13290-96-5 | Dimethyl 5-nitroisophthalate | DTXSID3065403 | DTXCID7034123 | COC(=O)C1=CC(=CC(=C1)C(=O)OC)[N+]([O-])=O | InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3 | GGTSJKFPGKFLCZ-UHFFFAOYSA-N | 0 | Tr | 1 | 10000.0 | 29 | 0 | 0 | 1.0 | 30 | 1 | 1 | 0.9 | 21 | 4 | 4 | 0.6190476190476191 | 21 | 5 | 5 | 0.9047619047619048 | 25 | 4.0 | 3.6040685810632374 | 0.56 | 10000 | 0 | 1 | 4 | 5 | 3.80151929269963 | 1 | 1 | 0.9 | 9947 | COC(=O)C1=CC(=CC(=C1)C(=O)OC)[N+]([O-])=O | COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 | ["COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 9,947 | 1 | |
11259 | C1COCCO1 | 123-91-1 | 123-91-1 | 1,4-Dioxane | DTXSID4020533 | DTXCID00533 | C1COCCO1 | InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 | RYHBNJHYFVUHQT-UHFFFAOYSA-N | 0 | Tr | 1 | 4675.0 | 30 | 0 | 0 | 1.0 | 26 | 1 | 1 | 0.8461538461538461 | 20 | 3 | 0.9 | 18 | 5 | 5 | 0.7777777777777778 | 23 | 3.405324568999173 | 0.9565217391304348 | 4200-5150 | 0 | 1 | 3 | 5 | 3.40532456899917 | 1 | 1 | 0.9 | 10826 | C1COCCO1 | C1COCCO1 | ["C1COCCO1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 10,826 | 1 | |||
11395 | CCC(CO)C(O)CCC | 94-96-2 | 94-96-2 | 2-Ethyl-1,3-hexanediol | DTXSID4025292 | DTXCID405292 | CCC(CO)C(O)CCC | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 | RWLALWYNXFYRGW-UHFFFAOYSA-N | 0 | Tr | 3 | 4988.0 | 30 | 0 | 0 | 1.0 | 29 | 1 | 0.5517241379310345 | 21 | 3 | 0.6190476190476191 | 20 | 4 | 0.45 | 25 | 3.3513871729593 | 0.92 | >51 | 0 | 1 | 3 | 5 | 3.3513871729593 | 1 | 1 | 0.772692939244663 | 10951 | CCC(CO)C(O)CCC | CCCC(O)C(CC)CO | ["CCCC(O)C(CC)CO"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 10,951 | 1 | |||||
11435 | CC(=C)C(=O)OCCN(CC)CC | 105-16-8 | 105-16-8 | 2-(Diethylamino)ethyl methacrylate | DTXSID4026713 | DTXCID506713 | CC(=C)C(=O)OCCN(CC)CC | InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3 | SJIXRGNQPBQWMK-UHFFFAOYSA-N | 0 | Tr | 1 | 4696.0 | 30 | 0 | 0 | 1.0 | 26 | 1 | 1 | 0.6923076923076923 | 20 | 3 | 3 | 0.75 | 20 | 5 | 5 | 0.7 | 23 | 3.6717280882395578 | 3.3875795701586844 | 0.6086956521739131 | 4696 | 0 | 1 | 3 | 5 | 3.38757957015868 | 1 | 1 | 0.750200668896321 | 10989 | CC(=C)C(=O)OCCN(CC)CC | C=C(C)C(=O)OCCN(CC)CC | ["C=C(C)C(=O)OCCN(CC)CC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 10,989 | 1 | |
11506 | OC(=O)c1cc(ccc1)Oc1ccc(cc1Cl)C(F)(F)F | 63734-62-3 | 63734-62-3 | Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]- | DTXSID4028121 | DTXCID008121 | OC(=O)C1=CC(=CC=C1)OC1C=CC(=CC=1Cl)C(F)(F)F | InChI=1S/C14H8ClF3O3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20) | ONKRUAQFUNKYAX-UHFFFAOYSA-N | 0 | Tr | 1 | 1170.0 | 30 | 0 | 0 | 1.0 | 27 | 0 | 0 | 0.9629629629629629 | 24 | 3 | 3 | 0.875 | 21 | 4 | 4 | 0.8571428571428571 | 25 | 3.0681858617461617 | 2.963186019906175 | 0.88 | 1170 | 0 | 0 | 3 | 4 | 2.96318601990617 | 1 | 1 | 0.915021164021164 | 11055 | OC(=O)C1=CC(=CC=C1)OC1C=CC(=CC=1Cl)C(F)(F)F | O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1 | ["O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 11,055 | 1 | |
11624 | CC(CC)C1CCCCC1=O | 14765-30-1 | 14765-30-1 | 2-sec-Butylcyclohexanone | DTXSID4041818 | DTXCID2021818 | CC(CC)C1CCCCC1=O | InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3 | RQXTZKGDMNIWJF-UHFFFAOYSA-N | 0 | Tr | 1 | 2400.0 | 30 | 0 | 0 | 0.9666666666666667 | 28 | 1 | 1 | 0.75 | 20 | 3 | 3 | 0.65 | 20 | 5 | 5 | 0.8 | 24 | 3.380211241711606 | 3.301611893425 | 0.9166666666666666 | 2400 | 0 | 1 | 3 | 5 | 3.301611893425 | 1 | 1 | 0.816666666666667 | 11163 | CC(CC)C1CCCCC1=O | CCC(C)C1CCCCC1=O | ["CCC(C)C1CCCCC1=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 11,163 | 1 | |
11743 | O=C1CCCCCCCCCCCCCCCO1 | 109-29-5 | 109-29-5 | Oxacycloheptadecan-2-one | DTXSID4047622 | DTXCID2027622 | O=C1CCCCCCCCCCCCCCCO1 | InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 | LOKPJYNMYCVCRM-UHFFFAOYSA-N | 0 | Tr | 1 | 7500.0 | 28 | 0 | 0 | 1.0 | 26 | 1 | 1 | 0.8846153846153846 | 21 | 4 | 4 | 0.8095238095238095 | 20 | 5 | 5 | 0.8 | 24 | 3.626058288062696 | 0.625 | >5001 | 0 | 1 | 4 | 5 | 3.81251414619936 | 1 | 1 | 0.823827838827839 | 11260 | O=C1CCCCCCCCCCCCCCCO1 | O=C1CCCCCCCCCCCCCCCO1 | ["O=C1CCCCCCCCCCCCCCCO1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 11,260 | 1 | ||
12511 | CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC | 16672-39-2 | 16672-39-2 | Bis(2-(2-butoxyethoxy)ethyl) phthalate | DTXSID4066096 | DTXCID2035352 | CCCCOCCOCCOC(=O)C1C=CC=CC=1C(=O)OCCOCCOCCCC | InChI=1S/C24H38O8/c1-3-5-11-27-13-15-29-17-19-31-23(25)21-9-7-8-10-22(21)24(26)32-20-18-30-16-14-28-12-6-4-2/h7-10H,3-6,11-20H2,1-2H3 | GOBKHNHHHSPHEX-UHFFFAOYSA-N | 0 | Tr | 1 | 9700.0 | 30 | 0 | 0 | 1.0 | 31 | 1 | 1 | 0.9354838709677419 | 23 | 4 | 4 | 0.8695652173913043 | 22 | 5 | 5 | 0.9545454545454546 | 25 | 3.9867717342662448 | 3.8774698992899115 | 0.8 | 9700 | 0 | 1 | 4 | 5 | 3.87746989928991 | 1 | 1 | 0.935483870967742 | 11989 | CCCCOCCOCCOC(=O)C1C=CC=CC=1C(=O)OCCOCCOCCCC | CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC | ["CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 11,989 | 1 | |
13407 | NC1(CCCC1)C(O)=O | 52-52-8 | 52-52-8 | 1-Aminocyclopentanecarboxylic acid | DTXSID5024475 | DTXCID304475 | NC1(CCCC1)C(O)=O | InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) | NILQLFBWTXNUOE-UHFFFAOYSA-N | 0 | Tr | 1 | 290.0 | 31 | 0 | 0 | 0.967741935483871 | 25 | 0 | 0 | 0.76 | 18 | 2 | 3 | 0.2222222222222222 | 20 | 3 | 4 | 0.2 | 23 | 2.4623979978989556 | 2.917748347376283 | 0.4782608695652174 | 290 | 0 | 0 | 3 | 4 | 2.91774834737628 | 1 | 1 | 0.525645005454262 | 12841 | NC1(CCCC1)C(O)=O | NC1(C(=O)O)CCCC1 | ["NC1(C(=O)O)CCCC1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 12,841 | 1 | |
13471 | CN(C)C(=S)N(C)C | 2782-91-4 | 2782-91-4 | 1,1,3,3-Tetramethyl-2-thiourea | DTXSID5026126 | DTXCID806126 | CN(C)C(=S)N(C)C | InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3 | MNOILHPDHOHILI-UHFFFAOYSA-N | 0 | Tr | 1 | 920.0 | 29 | 0 | 0 | 0.7241379310344828 | 26 | 0 | 0 | 0.9615384615384616 | 22 | 3 | 2 | 0.18181818181818182 | 18 | 4 | 4 | 0.6111111111111112 | 23 | 2.963787827345555 | 2.729876935259565 | 0.7391304347826086 | 920 | 0 | 0 | 2 | 4 | 2.56442346979779 | 1 | 1 | 0.724137931034483 | 12901 | CN(C)C(=S)N(C)C | CN(C)C(=S)N(C)C | ["CN(C)C(=S)N(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 12,901 | 1 | |
14189 | N#CCCC[Si](Cl)(Cl)Cl | 1071-27-8 | 1071-27-8 | Butanenitrile, 4-(trichlorosilyl)- | DTXSID5061455 | DTXCID9033056 | N#CCCC[Si](Cl)(Cl)Cl | InChI=1S/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2 | HMFFOEBLYHLRQN-UHFFFAOYSA-N | 0 | Tr | 1 | 2830.0 | 28 | 0 | 0 | 0.9285714285714286 | 22 | 1 | 1 | 0.5909090909090909 | 18 | 3 | 3 | 0.7777777777777778 | 17 | 5 | 4 | 0.17647058823529413 | 18 | 3.45178643552429 | 3.2543343795090993 | 0.8888888888888888 | 2830 | 0 | 1 | 3 | 5 | 3.42768218758654 | 1 | 1 | 0.8 | 13554 | N#CCCC[Si](Cl)(Cl)Cl | N#CCCC[Si](Cl)(Cl)Cl | ["N#CCCC[Si](Cl)(Cl)Cl"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 13,554 | 1 | |
15384 | Nc1cc(ccc1O)[N+]([O-])=O | 99-57-0 | 99-57-0 | 2-Amino-4-nitrophenol | DTXSID6020062 | DTXCID0062 | NC1C=C(C=CC=1O)[N+]([O-])=O | InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2 | VLZVIIYRNMWPSN-UHFFFAOYSA-N | 0 | Tr | 1 | 2400.0 | 26 | 0 | 0 | 0.9615384615384616 | 26 | 1 | 1 | 0.5384615384615384 | 22 | 3 | 3 | 0.8181818181818182 | 20 | 5 | 4 | 0.65 | 23 | 3.380211241711606 | 3.1456942558815637 | 0.9565217391304348 | 2400 | 0 | 1 | 3 | 5 | 3.37336212577277 | 1 | 1 | 0.818675889328063 | 14704 | NC1C=C(C=CC=1O)[N+]([O-])=O | Nc1cc([N+](=O)[O-])ccc1O | ["Nc1cc([N+](=O)[O-])ccc1O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 14,704 | 1 | |
15569 | ClSC(Cl)(Cl)Cl | 594-42-3 | 594-42-3 | Perchloromethylmercaptan | DTXSID6025854 | DTXCID205854 | ClSC(Cl)(Cl)Cl | InChI=1S/CCl4S/c2-1(3,4)6-5 | RYFZYYUIAZYQLC-UHFFFAOYSA-N | 0 | Tr | 2 | 82.8 | 27 | 0 | 0 | 0.9629629629629629 | 25 | 0 | 0 | 0.88 | 20 | 2 | 2 | 0.8 | 19 | 3 | 3 | 0.631578947368421 | 24 | 1.918029069848228 | 2.4009243815823362 | 0.4166666666666667 | 82 | 0 | 0 | 2 | 3 | 2.40092438158234 | 1 | 1 | 0.8 | 14876 | ClSC(Cl)(Cl)Cl | ClSC(Cl)(Cl)Cl | ["ClSC(Cl)(Cl)Cl"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 14,876 | 1 | |
15600 | CCc1cccc(CC)c1N | 579-66-8 | 579-66-8 | 2,6-Diethylaniline | DTXSID6027218 | DTXCID607218 | CCC1=CC=CC(CC)=C1N | InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 | FOYHNROGBXVLLX-UHFFFAOYSA-N | 0 | Tr | 2 | 2134.0 | 31 | 0 | 0 | 1.0 | 28 | 0 | 0.9642857142857143 | 22 | 3 | 3 | 0.7272727272727273 | 20 | 4 | 0.9 | 25 | 3.059732261420741 | 1.0 | 501-5000 | 0 | 0 | 3 | 4 | 3.05973226142074 | 1 | 1 | 0.964285714285714 | 14903 | CCC1=CC=CC(CC)=C1N | CCc1cccc(CC)c1N | ["CCc1cccc(CC)c1N"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 14,903 | 1 | ||||
15640 | BrCc1cc(ccc1)Oc1ccccc1 | 51632-16-7 | 51632-16-7 | 1-(Bromomethyl)-3-phenoxybenzene | DTXSID6028022 | DTXCID208022 | BrCC1C=C(C=CC=1)OC1C=CC=CC=1 | InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2 | UJUNUASMYSTBSK-UHFFFAOYSA-N | 0 | Tr | 1 | 2326.0 | 30 | 0 | 0 | 1.0 | 28 | 1 | 1 | 0.75 | 24 | 3 | 3 | 0.8333333333333334 | 21 | 5 | 4 | 0.2857142857142857 | 25 | 3.3666097103924293 | 3.1460560644570688 | 0.72 | 2326 | 0 | 1 | 3 | 5 | 3.37354303006052 | 1 | 1 | 0.8 | 14940 | BrCC1C=C(C=CC=1)OC1C=CC=CC=1 | BrCc1cccc(Oc2ccccc2)c1 | ["BrCc1cccc(Oc2ccccc2)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 14,940 | 1 | |
17485 | CN(C)C1C(=O)N(c2ccccc2)N(C)C=1C | 58-15-1 | 58-15-1 | 4-Dimethylaminoantipyrine | DTXSID7020504 | DTXCID70504 | CN(C)C1C(=O)N(C2C=CC=CC=2)N(C)C=1C | InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 | RMMXTBMQSGEXHJ-UHFFFAOYSA-N | 0 | Tr | 1 | 285.0 | 31 | 0 | 0 | 1.0 | 29 | 0 | 0 | 0.896551724137931 | 22 | 2 | 2 | 0.5 | 19 | 3 | 4 | 0.5263157894736842 | 25 | 2.45484486000851 | 2.7423398050567225 | 0.64 | 285 | 0 | 0 | 2 | 4 | 2.57065490469637 | 1 | 1 | 0.712573502722323 | 16689 | CN(C)C1C(=O)N(C2C=CC=CC=2)N(C)C=1C | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | ["Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 16,689 | 1 | |
17611 | CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC | 3648-20-2 | 3648-20-2 | Diundecyl phthalate | DTXSID7025215 | DTXCID205215 | CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC | InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3 | QQVHEQUEHCEAKS-UHFFFAOYSA-N | 0 | Tr | 1 | 10001.0 | 29 | 0 | 0 | 1.0 | 30 | 1 | 1 | 0.9333333333333333 | 23 | 4 | 4 | 0.8260869565217391 | 21 | 5 | 5 | 0.9523809523809523 | 24 | 4.146900550131121 | 0.6666666666666666 | >10000 | 0 | 1 | 4 | 5 | 4.14690055013112 | 1 | 1 | 0.933333333333333 | 16809 | CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC | CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC | ["CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 16,809 | 1 | ||
17804 | [Na+].[O-]c1cc(Cl)c(Cl)cc1Cl | 136-32-3 | 136-32-3 | 2,4,5-Trichlorophenol sodium salt | DTXSID7041336 | DTXCID5021336 | OC1C=C(Cl)C(Cl)=CC=1Cl | InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | LHJGJYXLEPZJPM-UHFFFAOYSA-N | [Na+] | 110 | Tr | 1 | 1620.0 | 26 | 0 | 0 | 0.8461538461538461 | 29 | 0 | 0 | 0.896551724137931 | 23 | 3 | 3 | 0.6521739130434783 | 20 | 4 | 4 | 0.8 | 25 | 3.2095150145426303 | 2.762389744414013 | 0.8 | 1620 | 0 | 0 | 3 | 4 | 2.76238974441401 | 1 | 1 | 0.8 | 16975 | OC1C=C(Cl)C(Cl)=CC=1Cl | Oc1cc(Cl)c(Cl)cc1Cl | ["Oc1cc(Cl)c(Cl)cc1Cl"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 16,975 | 1 |
17813 | Cc1cc2c(cc1C(C)=O)C(C)(C)CC(C)C2(C)C | 21145-77-7 | 21145-77-7 | 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin | DTXSID7041544 | DTXCID5021544 | CC1=CC2=C(C=C1C(C)=O)C(C)(C)CC(C)C2(C)C | InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 | DNRJTBAOUJJKDY-UHFFFAOYSA-N | 0 | Tr | 4 | 931.0 | 31 | 0 | 0 | 1.0 | 28 | 0 | 0 | 0.6428571428571429 | 20 | 3 | 3 | 0.85 | 20 | 4 | 4 | 0.7 | 25 | 2.9688897490469377 | 3.0694965828385326 | 0.72 | 931 | 0 | 0 | 3 | 4 | 3.06949658283853 | 1 | 1 | 0.782571428571429 | 16984 | CC1=CC2=C(C=C1C(C)=O)C(C)(C)CC(C)C2(C)C | CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C | ["CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 16,984 | 1 | |
19574 | O=S1(=O)CCCO1 | 1120-71-4 | 1120-71-4 | 1,3-Propane sultone | DTXSID8021195 | DTXCID001195 | O=S1(=O)CCCO1 | InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2 | FSSPGSAQUIYDCN-UHFFFAOYSA-N | 0 | Tr | 4 | 112.0 | 29 | 0 | 0 | 0.896551724137931 | 27 | 0 | 0 | 0.8888888888888888 | 21 | 2 | 2 | 0.7142857142857143 | 19 | 3 | 3 | 0.5789473684210527 | 22 | 2.051152522447381 | 2.3313391561323282 | 0.45454545454545453 | 112 | 0 | 0 | 2 | 3 | 2.33133915613233 | 1 | 1 | 0.714285714285714 | 18668 | O=S1(=O)CCCO1 | O=S1(=O)CCCO1 | ["O=S1(=O)CCCO1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 18,668 | 1 | |
19724 | C1COCCN1SSN1CCOCC1 | 103-34-4 | 103-34-4 | 4,4'-Dithiodimorpholine | DTXSID8026698 | DTXCID706698 | C1COCCN1SSN1CCOCC1 | InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2 | HLBZWYXLQJQBKU-UHFFFAOYSA-N | 0 | Tr | 2 | 4950.0 | 31 | 0 | 0 | 0.9354838709677419 | 29 | 1 | 1 | 0.7586206896551724 | 20 | 3 | 0.8 | 17 | 5 | 5 | 0.6470588235294118 | 23 | 3.364145762747441 | 0.6086956521739131 | 4950-5600 | 0 | 1 | 3 | 5 | 3.36414576274744 | 1 | 1 | 0.758620689655172 | 18806 | C1COCCN1SSN1CCOCC1 | C1CN(SSN2CCOCC2)CCO1 | ["C1CN(SSN2CCOCC2)CCO1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 18,806 | 1 | |||
19841 | CC(C)(C)OC(=O)C=C | 1663-39-4 | 1663-39-4 | tert-Butyl acrylate | DTXSID8029652 | DTXCID409652 | CC(C)(C)OC(=O)C=C | InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3 | ISXSCDLOGDJUNJ-UHFFFAOYSA-N | 0 | Tr | 1 | 1047.0 | 30 | 0 | 0 | 0.9666666666666667 | 28 | 0 | 0 | 0.6785714285714286 | 20 | 3 | 3 | 0.8 | 20 | 4 | 4 | 0.55 | 23 | 3.0199466816788423 | 3.1360528759154573 | 1.0 | 1047 | 0 | 0 | 3 | 4 | 3.13605287591546 | 1 | 1 | 0.8 | 18912 | CC(C)(C)OC(=O)C=C | C=CC(=O)OC(C)(C)C | ["C=CC(=O)OC(C)(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 18,912 | 1 | |
19924 | CCCCNC(=S)NCCCC | 109-46-6 | 109-46-6 | N,N'-Dibutylthiourea | DTXSID8042187 | DTXCID6022187 | CCCCNC(=S)NCCCC | InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12) | KFFQABQEJATQAT-UHFFFAOYSA-N | 0 | Tr | 1 | 350.0 | 28 | 0 | 0 | 0.8928571428571429 | 29 | 0 | 0.9310344827586207 | 22 | 2 | 0.7272727272727273 | 21 | 4 | 0.7619047619047619 | 24 | 2.594143722784242 | 0.9583333333333334 | 350-3500 | 0 | 0 | 2 | 3 | 2.38563248875195 | 1 | 1 | 0.877374421555456 | 18992 | CCCCNC(=S)NCCCC | CCCCNC(=S)NCCCC | ["CCCCNC(=S)NCCCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 18,992 | 1 | |||||
20074 | N#CCCNc1ccccc1 | 1075-76-9 | 1075-76-9 | 3-Anilinopropionitrile | DTXSID8051548 | DTXCID6030100 | N#CCCNC1C=CC=CC=1 | InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2 | FENJKTQEFUPECW-UHFFFAOYSA-N | 0 | Tr | 1 | 4700.0 | 30 | 0 | 0 | 0.9666666666666667 | 29 | 1 | 1 | 0.6206896551724138 | 24 | 3 | 3 | 0.7083333333333334 | 21 | 5 | 4 | 0.2857142857142857 | 23 | 3.6720978579357166 | 3.271225402741395 | 0.43478260869565216 | 4700 | 0 | 1 | 3 | 5 | 3.43612769920269 | 1 | 1 | 0.682618065967017 | 19120 | N#CCCNC1C=CC=CC=1 | N#CCCNc1ccccc1 | ["N#CCCNc1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 19,120 | 1 | |
21095 | CSCc1c[n]cc[n]1 | 59021-03-3 | 59021-03-3 | Pyrazine, [(methylthio)methyl]- | DTXSID8069303 | DTXCID1042526 | CSCC1=CN=CC=N1 | InChI=1S/C6H8N2S/c1-9-5-6-4-7-2-3-8-6/h2-4H,5H2,1H3 | PNGHTEYYARFCTE-UHFFFAOYSA-N | 0 | Tr | 1 | 2150.0 | 28 | 0 | 0 | 0.9642857142857143 | 28 | 1 | 0 | 0.5714285714285714 | 21 | 3 | 3 | 0.6666666666666666 | 17 | 5 | 4 | 0.4117647058823529 | 24 | 3.332438459915605 | 3.0108727569176663 | 0.5833333333333334 | 2150 | 0 | 0 | 3 | 4 | 3.01087275691767 | 1 | 1 | 0.639495798319328 | 20102 | CSCC1=CN=CC=N1 | CSCc1cnccn1 | ["CSCc1cnccn1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 20,102 | 1 | |
21888 | [Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC | 7173-51-5 | 7173-51-5 | Didecyldimethylammonium chloride | DTXSID9032537 | DTXCID7012537 | C[N+](C)(CCCCCCCCCC)CCCCCCCCCC | InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 | JGFDZZLUDWMUQH-UHFFFAOYSA-N | [Cl-] | 170 | Tr | 4 | 283.5 | 28 | 0 | 0 | 1.0 | 25 | 0 | 0 | 0.84 | 19 | 2 | 2 | 0.631578947368421 | 20 | 4 | 0.35 | 22 | 2.650314682492077 | 0.4090909090909091 | 283-390 | 0 | 0 | 2 | 3 | 2.41371796860587 | 1 | 1 | 0.735789473684211 | 20860 | C[N+](C)(CCCCCCCCCC)CCCCCCCCCC | CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | ["CCCCCCCCCC[N+](C)(C)CCCCCCCCCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 20,860 | 1 | ||
29465 | CCC(C)(C)N/C(/N)=N/C#N | 1113-10-6 | 1113-10-6 | Guancydine | DTXSID0023115 | DTXCID803115 | CCC(C)(C)N/C(/N)=N/C#N | InChI=1S/C7H14N4/c1-4-7(2,3)11-6(9)10-5-8/h4H2,1-3H3,(H3,9,10,11) | VZVGEDRCVUKSEL-UHFFFAOYSA-N | 0 | Tr | 1 | 300.0 | 27 | 0 | 0 | 0.8518518518518519 | 26 | 0 | 0 | 0.8846153846153846 | 20 | 2 | 2 | 0.85 | 19 | 4 | 4 | 0.631578947368421 | 21 | 2.477121254719662 | 2.5158559694423936 | 0.8095238095238095 | 300 | 0 | 0 | 2 | 3 | 2.34648861208103 | 1 | 1 | 0.848997761497762 | 28197 | CCC(C)(C)N/C(/N)=N/C#N | CCC(C)(C)N/C(N)=N/C#N | ["CCC(C)(C)N/C(N)=N/C#N"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 28,197 | 1 | |
30151 | COc1c2ccoc2cc2OC(=O)C=Cc21 | 484-20-8 | 484-20-8 | 5-Methoxypsoralen | DTXSID1025560 | DTXCID305560 | COC1=C2C=COC2=CC2OC(=O)C=CC=21 | InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 | BGEBZHIAGXMEMV-UHFFFAOYSA-N | 0 | Tr | 1 | 10001.0 | 26 | 0 | 0 | 0.9615384615384616 | 30 | 1 | 0 | 0.6 | 23 | 4 | 3 | 0.6086956521739131 | 20 | 5 | 4 | 0.6 | 24 | 2.919327218693292 | 0.9166666666666666 | >10000 | 0 | 0 | 3 | 4 | 2.91932721869329 | 1 | 1 | 0.737380156075808 | 28874 | COC1=C2C=COC2=CC2OC(=O)C=CC=21 | COc1c2ccoc2cc2oc(=O)ccc12 | ["COc1c2ccoc2cc2oc(=O)ccc12"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 28,874 | 1 | ||
30175 | CSC(=O)c1cccc2[n][n][s]c12 | 135158-54-2 | 135158-54-2 | Acibenzolar-S-methyl | DTXSID1032519 | DTXCID9012519 | CSC(=O)C1=CC=CC2N=NSC1=2 | InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 | UELITFHSCLAHKR-UHFFFAOYSA-N | 0 | Tr | 2 | 4501.0 | 22 | 0 | 0 | 0.9545454545454546 | 24 | 1 | 1 | 0.5416666666666666 | 18 | 3 | 0.7222222222222222 | 17 | 5 | 4 | 0.5294117647058824 | 17 | 3.0021165462316364 | 0.7647058823529411 | >2001 | 0 | 1 | 3 | 5 | 3.30157327094781 | 1 | 1 | 0.745785056446821 | 28898 | CSC(=O)C1=CC=CC2N=NSC1=2 | CSC(=O)c1cccc2nnsc12 | ["CSC(=O)c1cccc2nnsc12"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 28,898 | 1 | |||
30192 | CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(cc1F)C#N | 122008-85-9 | 122008-85-9 | Cyhalofop-butyl | DTXSID1034503 | DTXCID9014503 | CCCCOC(=O)C(C)OC1C=CC(=CC=1)OC1C=CC(=CC=1F)C#N | InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3 | TYIYMOAHACZAMQ-UHFFFAOYSA-N | 0 | Tr | 1 | 7500.0 | 28 | 0 | 0 | 1.0 | 26 | 1 | 1 | 0.7692307692307693 | 21 | 4 | 3 | 0.3333333333333333 | 18 | 5 | 5 | 0.7222222222222222 | 18 | 3.0277296562373364 | 0.6111111111111112 | >5001 | 0 | 1 | 3 | 5 | 3.31437982595066 | 1 | 1 | 0.722222222222222 | 28915 | CCCCOC(=O)C(C)OC1C=CC(=CC=1)OC1C=CC(=CC=1F)C#N | CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 | ["CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 28,915 | 1 | ||
30217 | Cc1ccccc1C(=O)Nc1cc(ccc1)OC(C)C | 55814-41-0 | 55814-41-0 | Mepronil | DTXSID1037565 | DTXCID9017565 | CC1C=CC=CC=1C(=O)NC1=CC(=CC=C1)OC(C)C | InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) | BCTQJXQXJVLSIG-UHFFFAOYSA-N | 0 | Tr | 1 | 10000.0 | 30 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.896551724137931 | 22 | 4 | 4 | 0.6818181818181818 | 21 | 5 | 5 | 0.7619047619047619 | 24 | 4.0 | 3.571734784469945 | 0.5 | 10000 | 0 | 1 | 4 | 5 | 3.78535239440298 | 1 | 1 | 0.768054933572175 | 28939 | CC1C=CC=CC=1C(=O)NC1=CC(=CC=C1)OC(C)C | Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1 | ["Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 28,939 | 1 | |
30794 | CCCCC(COC(=O)c1ccccc1C(O)=O)CC | 4376-20-9 | 4376-20-9 | MEHP | DTXSID2025680 | DTXCID105680 | CCCCC(COC(=O)C1=CC=CC=C1C(O)=O)CC | InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) | DJDSLBVSSOQSLW-UHFFFAOYSA-N | 0 | Tr | 1 | 1340.0 | 29 | 0 | 0 | 1.0 | 27 | 0 | 1 | 0.6296296296296297 | 22 | 3 | 3 | 0.6363636363636364 | 21 | 4 | 5 | 0.5714285714285714 | 24 | 3.1271047983648073 | 3.385223477703906 | 0.75 | 1340 | 0 | 1 | 3 | 5 | 3.38522347770391 | 1 | 1 | 0.717484367484368 | 29512 | CCCCC(COC(=O)C1=CC=CC=C1C(O)=O)CC | CCCCC(CC)COC(=O)c1ccccc1C(=O)O | ["CCCCC(CC)COC(=O)c1ccccc1C(=O)O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 29,512 | 1 | |
30838 | CO/N=C(/C1=NOCCO1)\c1ccccc1Oc1[n]c[n]c(Oc2ccccc2Cl)c1F | 361377-29-9 | 361377-29-9 | Fluoxastrobin | DTXSID2034625 | DTXCID0014625 | CON=C(C1=NOCCO1)C1C=CC=CC=1OC1=NC=NC(OC2=CC=CC=C2Cl)=C1F | InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 | UFEODZBUAFNAEU-UHFFFAOYSA-N | 0 | Tr | 1 | 3500.0 | 26 | 0 | 0 | 1.0 | 27 | 1 | 1 | 0.7777777777777778 | 20 | 3 | 3 | 0.75 | 19 | 5 | 5 | 0.7368421052631579 | 18 | 3.1338226837761862 | 0.6111111111111112 | 2001-5000 | 0 | 1 | 3 | 5 | 3.36742633972008 | 1 | 1 | 0.775146198830409 | 29556 | CON=C(C1=NOCCO1)C1C=CC=CC=1OC1=NC=NC(OC2=CC=CC=C2Cl)=C1F | CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F | ["CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 29,556 | 1 | ||
30862 | Cc1cc(Cl)ccc1/N=C/N(C)C | 6164-98-3 | 6164-98-3 | Chlordimeform | DTXSID2037508 | DTXCID30197018 | CC1=CC(Cl)=CC=C1N=CN(C)C | InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3 | STUSTWKEFDQFFZ-UHFFFAOYSA-N | 0 | Tr | 2 | 205.0 | 27 | 0 | 0 | 0.9259259259259259 | 30 | 0 | 0 | 0.9333333333333333 | 22 | 2 | 2 | 0.9090909090909091 | 21 | 3 | 3 | 0.5238095238095238 | 23 | 2.301029995663981 | 2.4093903804863253 | 0.782608695652174 | 205 | 0 | 0 | 2 | 3 | 2.40939038048633 | 1 | 1 | 0.909090909090909 | 29580 | CC1=CC(Cl)=CC=C1N=CN(C)C | Cc1cc(Cl)ccc1N=CN(C)C | ["Cc1cc(Cl)ccc1N=CN(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 29,580 | 1 | |
31015 | [Na+].C[n]1[n][n][n]c1SCC1CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N2C=1C([O-])=O | 30034-03-8 | 30034-03-8 | Cefamandole sodium | DTXSID2045579 | DTXCID0025579 | 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 | [Na+] | 110 | Tr | 1 | 10001.0 | 27 | 0 | 0 | 0.9629629629629629 | 27 | 1 | 1 | 0.9259259259259259 | 20 | 4 | 4 | 0.8 | 18 | 5 | 5 | 0.9444444444444444 | 22 | 3.6502190449924834 | 0.5454545454545454 | >10000 | 0 | 1 | 4 | 5 | 3.82459452466425 | 1 | 1 | 0.925925925925926 | 29733 | 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_catmos | opera_catmos/CATMoS_QR50k.csv | 29,733 | 1 | |
31285 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | 76-44-8 | 76-44-8 | Heptachlor | DTXSID3020679 | DTXCID70679 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H | FRCCEHPWNOQAEU-UHFFFAOYSA-N | 0 | Tr | 5 | 100.0 | 28 | 0 | 1 | 0.5 | 30 | 0 | 0 | 0.9333333333333333 | 23 | 2 | 2 | 0.34782608695652173 | 20 | 3 | 3 | 0.25 | 23 | 1.9999999999999996 | 2.220609065339157 | 0.30434782608695654 | 100 | 0 | 0 | 2 | 3 | 2.22060906533916 | 1 | 1 | 0.458876811594203 | 30000 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 30,000 | 1 | |
31660 | Nc1[n]c2ccc(cc2[s]1)OC(F)(F)F | 1744-22-5 | 1744-22-5 | Riluzole | DTXSID3045192 | DTXCID1025192 | NC1=NC2C=CC(=CC=2S1)OC(F)(F)F | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) | FTALBRSUTCGOEG-UHFFFAOYSA-N | 0 | Tr | 1 | 45.0 | 29 | 1 | 1 | 0.5862068965517241 | 33 | 0 | 0 | 0.9696969696969697 | 25 | 1 | 2 | 0.28 | 20 | 2 | 3 | 0.35 | 25 | 1.6532125137753435 | 2.2018734757359244 | 0.36 | 45 | 1 | 0 | 1 | 2 | 1.24943837327 | 1 | 1 | 0.777951933124347 | 30372 | NC1=NC2C=CC(=CC=2S1)OC(F)(F)F | Nc1nc2ccc(OC(F)(F)F)cc2s1 | ["Nc1nc2ccc(OC(F)(F)F)cc2s1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 30,372 | 1 | |
31998 | CC1CS[C@@H]2[C@H](NC(=O)[C@H](N)C3CC=CCC=3)C(=O)N2C=1C(O)=O | 38821-53-3 | 38821-53-3 | Cephradine | DTXSID4022785 | DTXCID002785 | CC1CSC2C(NC(=O)C(N)C3CC=CCC=3)C(=O)N2C=1C(O)=O | InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23) | RDLPVSKMFDYCOR-UHFFFAOYSA-N | 0 | Tr | 1 | 10001.0 | 29 | 0 | 0 | 0.9655172413793104 | 30 | 1 | 1 | 0.9333333333333333 | 23 | 4 | 4 | 0.782608695652174 | 21 | 5 | 5 | 0.9523809523809523 | 23 | 3.6000695057698677 | 0.6956521739130435 | >10000 | 0 | 1 | 4 | 5 | 3.79951975505294 | 1 | 1 | 0.933333333333333 | 30705 | CC1CSC2C(NC(=O)C(N)C3CC=CCC=3)C(=O)N2C=1C(O)=O | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1 | ["CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 30,705 | 1 | ||
32002 | NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12 | 77-36-1 | 77-36-1 | Chlorthalidone | DTXSID4022812 | DTXCID902812 | NS(=O)(=O)C1C=C(C=CC=1Cl)C1(O)NC(=O)C2=CC=CC=C12 | InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) | JIVPVXMEBJLZRO-UHFFFAOYSA-N | 0 | Tr | 1 | 7500.0 | 27 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.896551724137931 | 22 | 4 | 4 | 0.7272727272727273 | 20 | 5 | 5 | 0.9 | 20 | 3.390870490913257 | 0.7 | >5001 | 0 | 1 | 4 | 5 | 3.9541584366302 | 1 | 1 | 0.880956112852665 | 30709 | NS(=O)(=O)C1C=C(C=CC=1Cl)C1(O)NC(=O)C2=CC=CC=C12 | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | ["NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 30,709 | 1 | ||
32257 | CC(=O)CCc1cc2ccc(cc2cc1)OC | 42924-53-8 | 42924-53-8 | Nabumetone | DTXSID4045472 | DTXCID2025472 | CC(=O)CCC1C=C2C=CC(=CC2=CC=1)OC | InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 | BLXXJMDCKKHMKV-UHFFFAOYSA-N | 0 | Tr | 1 | 3880.0 | 29 | 0 | 0 | 1.0 | 28 | 1 | 1 | 0.8928571428571429 | 23 | 3 | 3 | 0.8260869565217391 | 20 | 5 | 5 | 0.8 | 24 | 3.588831725594207 | 3.3894776477710504 | 0.875 | 3880 | 0 | 1 | 3 | 5 | 3.38947764777105 | 1 | 1 | 0.878788819875777 | 30962 | CC(=O)CCC1C=C2C=CC(=CC2=CC=1)OC | COc1ccc2cc(CCC(C)=O)ccc2c1 | ["COc1ccc2cc(CCC(C)=O)ccc2c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 30,962 | 1 | |
32580 | NCC(CC(O)=O)c1ccc(Cl)cc1 | 1134-47-0 | 1134-47-0 | Baclofen | DTXSID5022641 | DTXCID002641 | NCC(CC(O)=O)C1C=CC(Cl)=CC=1 | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) | KPYSYYIEGFHWSV-UHFFFAOYSA-N | 0 | Tr | 1 | 145.0 | 30 | 0 | 0 | 0.9666666666666667 | 29 | 0 | 0 | 0.8620689655172413 | 21 | 2 | 2 | 0.6666666666666666 | 20 | 3 | 4 | 0.35 | 25 | 2.1613680022349744 | 2.607474745601997 | 0.36 | 145 | 0 | 0 | 2 | 3 | 2.39229800016083 | 1 | 1 | 0.764367816091954 | 31282 | NCC(CC(O)=O)C1C=CC(Cl)=CC=1 | NCC(CC(=O)O)c1ccc(Cl)cc1 | ["NCC(CC(=O)O)c1ccc(Cl)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 31,282 | 1 | |
32609 | C[C@H]1O[C@@H]2[C@@H](CO1)O[C@@H](O[C@H]1[C@H]3COC(=O)[C@@H]3[C@@H](c3cc4OCOc4cc31)c1cc(OC)c(O)c(c1)OC)[C@H](O)[C@H]2O | 33419-42-0 | 33419-42-0 | Etoposide | DTXSID5023035 | DTXCID601473876 | CC1OC2C(CO1)OC(OC1C3COC(=O)C3C(C3=CC4OCOC=4C=C31)C1=CC(OC)=C(O)C(=C1)OC)C(O)C2O | InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3 | VJJPUSNTGOMMGY-UHFFFAOYSA-N | 0 | Tr | 1 | 1784.0 | 30 | 0 | 0 | 0.9666666666666667 | 27 | 0 | 0 | 0.7777777777777778 | 20 | 3 | 3 | 0.65 | 18 | 4 | 4 | 0.6111111111111112 | 22 | 3.251394850040104 | 2.9526534031834757 | 0.5 | 1784 | 0 | 0 | 3 | 4 | 2.95265340318348 | 1 | 1 | 0.701111111111111 | 31311 | CC1OC2C(CO1)OC(OC1C3COC(=O)C3C(C3=CC4OCOC=4C=C31)C1=CC(OC)=C(O)C(=C1)OC)C(O)C2O | COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O | ["COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 31,311 | 1 | |
32981 | CS(=O)(=O)c1ccc(c(Cl)c1COCC(F)(F)F)C(=O)C1C(=O)CCCC1=O | 335104-84-2 | 335104-84-2 | Tembotrione | DTXSID5047037 | DTXCID3027037 | CS(=O)(=O)C1C=CC(=C(Cl)C=1COCC(F)(F)F)C(=O)C1C(=O)CCCC1=O | InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 | IUQAXCIUEPFPSF-UHFFFAOYSA-N | 0 | Tr | 1 | 3500.0 | 25 | 0 | 0 | 0.88 | 29 | 1 | 1 | 0.5517241379310345 | 22 | 3 | 3 | 0.6363636363636364 | 19 | 5 | 4 | 0.21052631578947367 | 18 | 2.745281170404545 | 0.5 | 2001-5000 | 0 | 0 | 3 | 4 | 2.74528117040455 | 1 | 1 | 0.568181818181818 | 31679 | CS(=O)(=O)C1C=CC(=C(Cl)C=1COCC(F)(F)F)C(=O)C1C(=O)CCCC1=O | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F | ["CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 31,679 | 1 | ||
33233 | CC(C(=O)c1ccccc1)N(CC)CC | 90-84-6 | 90-84-6 | Diethylpropion | DTXSID6022929 | DTXCID202929 | CC(C(=O)C1C=CC=CC=1)N(CC)CC | InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3 | XXEPPPIWZFICOJ-UHFFFAOYSA-N | 0 | Tr | 1 | 400.0 | 28 | 0 | 0 | 1.0 | 26 | 0 | 0 | 0.9230769230769231 | 22 | 2 | 2 | 0.5454545454545454 | 21 | 4 | 4 | 0.8571428571428571 | 24 | 2.697120772820901 | 0.9583333333333334 | 301-500 | 0 | 0 | 2 | 3 | 2.43712101377028 | 1 | 1 | 0.8567162004662 | 31930 | CC(C(=O)C1C=CC=CC=1)N(CC)CC | CCN(CC)C(C)C(=O)c1ccccc1 | ["CCN(CC)C(C)C(=O)c1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 31,930 | 1 | ||
33238 | OCCN1C(=O)CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc12 | 27060-91-9 | 27060-91-9 | Flutazolam | DTXSID6023072 | DTXCID203072 | OCCN1C(=O)CN2CCOC2(C2=CC=CC=C2F)C2=CC(Cl)=CC=C12 | InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2 | WMFSSTNVXWNLKI-UHFFFAOYSA-N | 0 | Tr | 1 | 6000.0 | 28 | 0 | 0 | 0.9285714285714286 | 27 | 1 | 1 | 0.6666666666666666 | 20 | 4 | 3 | 0.55 | 18 | 5 | 4 | 0.3888888888888889 | 22 | 3.211748759872678 | 0.5 | >5001 | 0 | 1 | 3 | 5 | 3.40638937776833 | 1 | 1 | 0.661309523809524 | 31935 | OCCN1C(=O)CN2CCOC2(C2=CC=CC=C2F)C2=CC(Cl)=CC=C12 | O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO | ["O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 31,935 | 1 | ||
33972 | CNC(NCC1COCC1)=N[N+]([O-])=O | 165252-70-0 | 165252-70-0 | Dinotefuran | DTXSID7034549 | DTXCID5014549 | CN/C(/NCC1COCC1)=N/[N+]([O-])=O | InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) | YKBZOVFACRVRJN-UHFFFAOYSA-N | 0 | Tr | 3 | 2538.0 | 27 | 0 | 0 | 0.7777777777777778 | 27 | 1 | 1 | 0.5555555555555556 | 20 | 3 | 3 | 0.85 | 18 | 5 | 4 | 0.3888888888888889 | 24 | 3.4044916177586857 | 3.0252257273470677 | 0.625 | 2538 | 0 | 1 | 3 | 5 | 3.31312786150552 | 1 | 1 | 0.702083333333333 | 32661 | CN/C(/NCC1COCC1)=N/[N+]([O-])=O | CN/C(=N/[N+](=O)[O-])NCC1CCOC1 | ["CN/C(=N/[N+](=O)[O-])NCC1CCOC1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 32,661 | 1 | |
34035 | CNC(=O)Oc1cc(C)c(c(C)c1)N(CC=C)CC=C | 6392-46-7 | 6392-46-7 | Allyxycarb | DTXSID7041592 | DTXCID5021592 | CC1C=C(C=C(C)C=1N(CC=C)CC=C)OC(=O)NC | InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19) | FBEHFRAORPEGFH-UHFFFAOYSA-N | 0 | Tr | 1 | 89.0 | 27 | 0 | 0 | 0.5925925925925926 | 30 | 0 | 0 | 0.9 | 24 | 2 | 2 | 0.625 | 20 | 3 | 3 | 0.6 | 25 | 1.9493900066449126 | 2.0956955039925225 | 0.76 | 89 | 0 | 0 | 2 | 3 | 2.09569550399252 | 1 | 1 | 0.695518518518518 | 32724 | CC1C=C(C=C(C)C=1N(CC=C)CC=C)OC(=O)NC | C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C | ["C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 32,724 | 1 | |
34039 | Clc1ccc(cc1)OCOc1ccc(Cl)cc1 | 555-89-5 | 555-89-5 | Bis(p-chlorophenoxy)methane | DTXSID7041673 | DTXCID5021673 | ClC1C=CC(=CC=1)OCOC1C=CC(Cl)=CC=1 | InChI=1S/C13H10Cl2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2 | COVKSLBAQCJQMS-UHFFFAOYSA-N | 0 | Tr | 1 | 5800.0 | 29 | 0 | 0 | 1.0 | 28 | 1 | 1 | 0.7142857142857143 | 21 | 4 | 3 | 0.47619047619047616 | 21 | 5 | 5 | 0.6190476190476191 | 24 | 3.7634279935629364 | 3.3983712525286665 | 0.5 | 5800 | 0 | 1 | 3 | 5 | 3.39837125252867 | 1 | 1 | 0.661904761904762 | 32728 | ClC1C=CC(=CC=1)OCOC1C=CC(Cl)=CC=1 | Clc1ccc(OCOc2ccc(Cl)cc2)cc1 | ["Clc1ccc(OCOc2ccc(Cl)cc2)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 32,728 | 1 | |
34056 | CSC1=NN=C(C(=O)N1/N=C/C(C)C)C(C)(C)C | 57052-04-7 | 57052-04-7 | Isomethiozin | DTXSID7042067 | DTXCID5022067 | CSC1=NN=C(C(=O)N1N=CC(C)C)C(C)(C)C | InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3 | MZTLOILRKLUURT-UHFFFAOYSA-N | 0 | Tr | 1 | 10000.0 | 26 | 0 | 0 | 0.9615384615384616 | 25 | 1 | 0 | 0.56 | 18 | 4 | 3 | 0.5 | 17 | 5 | 4 | 0.4117647058823529 | 19 | 2.875140950648706 | 0.6842105263157895 | >5001 | 0 | 0 | 3 | 4 | 2.87514095064871 | 1 | 1 | 0.623502738747321 | 32745 | CSC1=NN=C(C(=O)N1N=CC(C)C)C(C)(C)C | CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C | ["CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 32,745 | 1 | ||
34357 | Clc1c(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl | 40321-76-4 | 40321-76-4 | 1,2,3,7,8-Pentachlorodibenzo-p-dioxin | DTXSID7052078 | DTXCID2030645 | ClC1C=C2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC2=CC=1Cl | InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H | FSPZPQQWDODWAU-UHFFFAOYSA-N | 0 | Tr | 1 | 0.21 | 28 | 1 | 1 | 0.8928571428571429 | 33 | 0 | 0 | 0.9393939393939394 | 25 | 1 | 1 | 0.88 | 21 | 1 | 1 | 0.8095238095238095 | 25 | -0.6861327796308465 | -0.014573703760966956 | 0.4 | 0.21 | 1 | 0 | 1 | 1 | -0.014573703760967 | 1 | 1 | 0.88 | 33045 | ClC1C=C2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC2=CC=1Cl | Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2 | ["Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,045 | 1 | |
34499 | CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=O)CC[C@H]3C(C)(C)Oc2c1 | 51022-71-0 | 51022-71-0 | Nabilone | DTXSID8023341 | DTXCID501473954 | CCCCCCC(C)(C)C1=CC(O)=C2C3CC(=O)CCC3C(C)(C)OC2=C1 | InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3 | GECBBEABIDMGGL-UHFFFAOYSA-N | 0 | Tr | 1 | 1000.0 | 31 | 0 | 0 | 0.9354838709677419 | 29 | 0 | 0 | 0.7931034482758621 | 21 | 3 | 3 | 0.6190476190476191 | 21 | 4 | 4 | 0.6666666666666666 | 24 | 2.9386858947777337 | 0.5833333333333334 | 501-2000 | 0 | 0 | 3 | 4 | 2.93868589477773 | 1 | 1 | 0.719526987658245 | 33184 | CCCCCCC(C)(C)C1=CC(O)=C2C3CC(=O)CCC3C(C)(C)OC2=C1 | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 | ["CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,184 | 1 | ||
34578 | CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC | 14816-18-3 | 14816-18-3 | Phoxim | DTXSID8034324 | DTXCID6014324 | CCOP(=S)(ON=C(C#N)C1C=CC=CC=1)OCC | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 | ATROHALUCMTWTB-UHFFFAOYSA-N | 0 | Tr | 1 | 300.0 | 29 | 0 | 0 | 0.5517241379310345 | 28 | 0 | 0 | 0.9285714285714286 | 22 | 2 | 2 | 0.6818181818181818 | 19 | 4 | 3 | 0.42105263157894735 | 21 | 2.477121254719662 | 2.175970870011657 | 0.5714285714285714 | 300 | 0 | 0 | 2 | 3 | 2.17597087001166 | 1 | 1 | 0.630918990265633 | 33262 | CCOP(=S)(ON=C(C#N)C1C=CC=CC=1)OCC | CCOP(=S)(OCC)ON=C(C#N)c1ccccc1 | ["CCOP(=S)(OCC)ON=C(C#N)c1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,262 | 1 | |
34582 | CCOC1Oc2ccc(cc2C1(C)C)OS(C)(=O)=O | 26225-79-6 | 26225-79-6 | Ethofumesate | DTXSID8034580 | DTXCID6014580 | CCOC1OC2C=CC(=CC=2C1(C)C)OS(C)(=O)=O | InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 | IRCMYGHHKLLGHV-UHFFFAOYSA-N | 0 | Tr | 2 | 3207.0 | 29 | 0 | 0 | 0.9310344827586207 | 28 | 0 | 0.9642857142857143 | 21 | 3 | 0.8571428571428571 | 19 | 4 | 0.7368421052631579 | 25 | 2.9815380148175272 | 0.88 | >51 | 0 | 0 | 3 | 4 | 2.98153801481753 | 1 | 1 | 0.88 | 33266 | CCOC1OC2C=CC(=CC=2C1(C)C)OS(C)(=O)=O | CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C | ["CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,266 | 1 | |||||
34685 | OC1=C(C2CCCc3ccccc32)C(=O)Oc2ccccc21 | 5836-29-3 | 5836-29-3 | Coumatetralyl | DTXSID8041799 | DTXCID6021799 | O=C1C(C2CCCC3=CC=CC=C32)C(=O)OC2=CC=CC=C12 | InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,17H,5,7,10H2 | KWYXQHDOIXLVKE-UHFFFAOYSA-N | 0 | Tr | 2 | 26.625 | 23 | 1 | 0 | 0.6521739130434783 | 23 | 0 | 0 | 0.9130434782608695 | 20 | 1 | 2 | 0.25 | 19 | 2 | 4 | 0.3684210526315789 | 18 | 1.4170446246385104 | 2.431988835757626 | 0.6111111111111112 | 26 | 0 | 0 | 2 | 3 | 2.43198883575763 | 1 | 1 | 0.631642512077295 | 33368 | O=C1C(C2CCCC3=CC=CC=C32)C(=O)OC2=CC=CC=C12 | O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21 | ["O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,368 | 1 | |
34686 | [Cl-].C[n+]1ccc(cc1)-c1ccccc1 | 39794-99-5 | 39794-99-5 | Cyperquat chloride | DTXSID8041826 | DTXCID6021826 | C[N+]1C=CC(=CC=1)C1C=CC=CC=1 | InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 | FMGYKKMPNATWHP-UHFFFAOYSA-N | [Cl-] | 170 | Tr | 1 | 35.0 | 27 | 1 | 1 | 0.6296296296296297 | 26 | 0 | 0 | 0.9230769230769231 | 21 | 1 | 2 | 0.42857142857142855 | 20 | 2 | 3 | 0.45 | 23 | 1.5440680443502754 | 1.8959555896819151 | 0.43478260869565216 | 35 | 1 | 0 | 1 | 2 | 1.64746279700897 | 1 | 1 | 0.62962962962963 | 33369 | C[N+]1C=CC(=CC=1)C1C=CC=CC=1 | C[n+]1ccc(-c2ccccc2)cc1 | ["C[n+]1ccc(-c2ccccc2)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,369 | 1 |
34700 | CS(=O)c1c(C)cc(cc1C)OC(=O)NC | 2635-10-1 | 2635-10-1 | Methiocarb sulfoxide | DTXSID8042139 | DTXCID6022139 | CC1C=C(C=C(C)C=1S(C)=O)OC(=O)NC | InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) | FNCMBMZOZQAWJA-UHFFFAOYSA-N | 0 | Tr | 1 | 42.0 | 25 | 1 | 1 | 0.88 | 30 | 0 | 0 | 0.9333333333333333 | 20 | 1 | 1 | 0.8 | 19 | 2 | 2 | 0.7368421052631579 | 22 | 1.6232492903979003 | 1.7779560953278049 | 0.7272727272727273 | 42 | 1 | 0 | 1 | 2 | 1.58846304983191 | 1 | 1 | 0.815489633173844 | 33383 | CC1C=C(C=C(C)C=1S(C)=O)OC(=O)NC | CNC(=O)Oc1cc(C)c(S(C)=O)c(C)c1 | ["CNC(=O)Oc1cc(C)c(S(C)=O)c(C)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,383 | 1 | |
34968 | [Na+].CO[C@]1(NC(=O)Cc2ccc[s]2)[C@H]2SCC(COC(N)=O)=C(C([O-])=O)N2C1=O | 33564-30-6 | 33564-30-6 | Cefoxitin sodium salt | DTXSID8048995 | DTXCID8028921 | COC1(NC(=O)CC2=CC=CS2)C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O | InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22) | WZOZEZRFJCJXNZ-UHFFFAOYSA-N | [Na+] | 110 | Tr | 1 | 10000.0 | 28 | 0 | 0 | 0.9285714285714286 | 27 | 1 | 1 | 0.8888888888888888 | 21 | 4 | 4 | 0.7619047619047619 | 19 | 5 | 5 | 0.8947368421052632 | 24 | 3.6298631463629505 | 0.5833333333333334 | >5001 | 0 | 1 | 4 | 5 | 3.81441657534948 | 1 | 1 | 0.888888888888889 | 33651 | COC1(NC(=O)CC2=CC=CS2)C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O | COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21 | ["COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,651 | 1 | |
35018 | OC(=O)Cc1cc2c(cc1)OCc1ccccc1C2=O | 55453-87-7 | 55453-87-7 | Isoxepac | DTXSID8057772 | DTXCID9031561 | OC(=O)CC1C=C2C(=CC=1)OCC1C=CC=CC=1C2=O | InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18) | QFGMXJOBTNZHEL-UHFFFAOYSA-N | 0 | Tr | 1 | 143.0 | 29 | 0 | 0 | 0.9655172413793104 | 30 | 0 | 0 | 0.9333333333333333 | 21 | 2 | 2 | 0.9047619047619048 | 21 | 3 | 3 | 0.6666666666666666 | 24 | 2.1553360374650614 | 2.4241483155428205 | 0.7916666666666666 | 143 | 0 | 0 | 2 | 3 | 2.42414831554282 | 1 | 1 | 0.904761904761905 | 33699 | OC(=O)CC1C=C2C(=CC=1)OCC1C=CC=CC=1C2=O | O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 | ["O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,699 | 1 | |
35230 | CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl | 38727-55-8 | 38727-55-8 | Diethatyl-ethyl | DTXSID9032539 | DTXCID7012539 | CCC1C=CC=C(CC)C=1N(CC(=O)OCC)C(=O)CCl | InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 | WFKSADNZWSKCRZ-UHFFFAOYSA-N | 0 | Tr | 1 | 2300.0 | 28 | 0 | 0 | 1.0 | 28 | 1 | 1 | 0.7142857142857143 | 24 | 3 | 3 | 0.9166666666666666 | 22 | 5 | 5 | 0.6818181818181818 | 25 | 3.3617278360175926 | 3.2664832121887146 | 0.96 | 2300 | 0 | 1 | 3 | 5 | 3.43375660392635 | 1 | 1 | 0.916666666666667 | 33910 | CCC1C=CC=C(CC)C=1N(CC(=O)OCC)C(=O)CCl | CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC | ["CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,910 | 1 | |
35319 | COP(=S)(OC)SCc1[n]c(N)[n]c(N)[n]1 | 78-57-9 | 78-57-9 | Menazon | DTXSID9042120 | DTXCID7022120 | COP(=S)(OC)SCC1N=C(N)N=C(N)N=1 | InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11) | SUYHYHLFUHHVJQ-UHFFFAOYSA-N | 0 | Tr | 2 | 1420.0 | 24 | 0 | 0 | 0.75 | 31 | 0 | 0 | 0.9354838709677419 | 23 | 3 | 2 | 0.2608695652173913 | 18 | 4 | 3 | 0.05555555555555555 | 24 | 3.119712309003715 | 2.685538069351858 | 0.5833333333333334 | 1420 | 0 | 0 | 2 | 3 | 2.43132966203576 | 1 | 1 | 0.583333333333333 | 33998 | COP(=S)(OC)SCC1N=C(N)N=C(N)N=1 | COP(=S)(OC)SCc1nc(N)nc(N)n1 | ["COP(=S)(OC)SCc1nc(N)nc(N)n1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 33,998 | 1 | |
35579 | [Cl-].Nc1c[n+]([n]o1)N1CCOCC1 | 16142-27-1 | 16142-27-1 | 3-Morpholinosydnonimine hydrochloride | DTXSID9049039 | DTXCID4028965 | NC1=C[N+](=NO1)N1CCOCC1 | InChI=1S/C6H11N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5H,1-4,7H2/q+1 | XZYRDNUZENBYFI-UHFFFAOYSA-N | [Cl-] | 170 | Tr | 2 | 761.0 | 25 | 0 | 0 | 0.92 | 25 | 0 | 0 | 0.96 | 19 | 3 | 3 | 0.7894736842105263 | 16 | 4 | 4 | 0.75 | 20 | 2.8668167909091693 | 0.75 | 501-2000 | 0 | 0 | 3 | 4 | 2.86681679090917 | 1 | 1 | 0.833894736842105 | 34256 | NC1=C[N+](=NO1)N1CCOCC1 | Nc1c[n+](N2CCOCC2)no1 | ["Nc1c[n+](N2CCOCC2)no1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 34,256 | 1 | |
35638 | OC(=O)C1=CN(C2CC2)c2cc(Cl)c(F)cc2C1=O | 86393-33-1 | 86393-33-1 | Fluoroquinolonic acid | DTXSID9057846 | DTXCID0031635 | OC(=O)C1=CN(C2CC2)C2C=C(Cl)C(F)=CC=2C1=O | InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19) | ISPVACVJFUIDPD-UHFFFAOYSA-N | 0 | Tr | 1 | 583.0 | 28 | 0 | 0 | 1.0 | 30 | 0 | 0 | 0.8666666666666667 | 23 | 3 | 3 | 0.8695652173913043 | 20 | 4 | 4 | 0.7 | 25 | 2.7656685547590136 | 2.842143255620469 | 0.72 | 583 | 0 | 0 | 3 | 4 | 2.84214325562047 | 1 | 1 | 0.866666666666667 | 34314 | OC(=O)C1=CN(C2CC2)C2C=C(Cl)C(F)=CC=2C1=O | O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O | ["O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 34,314 | 1 | |
41138 | CC(=O)OC(=C)C#N | 3061-65-2 | 3061-65-2 | Acetic acid, 1-cyanovinyl ester | DTXSID40184676 | DTXCID80107167 | CC(=O)OC(=C)C#N | InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3 | LFSHREXVLSTLFB-UHFFFAOYSA-N | 0 | Tr | 1 | 100.0 | 28 | 0 | 0 | 0.8214285714285714 | 31 | 0 | 0 | 0.8387096774193549 | 21 | 2 | 2 | 0.8095238095238095 | 19 | 3 | 3 | 0.7368421052631579 | 23 | 2.0 | 2.2667042750656923 | 0.5217391304347826 | 100 | 0 | 0 | 2 | 3 | 2.26670427506569 | 1 | 1 | 0.80952380952381 | 39743 | CC(=O)OC(=C)C#N | C=C(C#N)OC(C)=O | ["C=C(C#N)OC(C)=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 39,743 | 1 | |
43159 | Cl.CCC(CN)=C(c1ccccc1)c1ccccc1 | 1146-95-8 | 1146-95-8 | Etifelmine hydrochloride | DTXSID5057622 | DTXCID6031411 | CCC(CN)=C(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3 | WNKCJOWTKXGERE-UHFFFAOYSA-N | Cl | 170 | Tr | 1 | 148.0 | 29 | 0 | 0 | 1.0 | 25 | 0 | 0 | 0.88 | 21 | 2 | 2 | 0.8095238095238095 | 21 | 3 | 4 | 0.42857142857142855 | 24 | 2.170261715394957 | 2.4310449233197504 | 0.6666666666666666 | 148 | 0 | 0 | 2 | 3 | 2.43104492331975 | 1 | 1 | 0.839047619047619 | 41736 | CCC(CN)=C(C1C=CC=CC=1)C1C=CC=CC=1 | CCC(CN)=C(c1ccccc1)c1ccccc1 | ["CCC(CN)=C(c1ccccc1)c1ccccc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 41,736 | 1 |
43184 | CCCCC(CNc1ccc(NCC(CCCC)CC)c2c1C(=O)c1c(C2=O)c(O)ccc1O)CC | 295800-70-3 | 295800-70-3 | 1,4-Bis[(2-ethylhexyl)amino]-5,8-dihydroxyanthracene-9,10-dione | DTXSID50630134 | DTXCID50580887 | CCCCC(CNC1C=CC(NCC(CCCC)CC)=C2C=1C(=O)C1C(C2=O)=C(O)C=CC=1O)CC | InChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3 | HJPZLFBZKDXVOA-UHFFFAOYSA-N | 0 | Tr | 1 | 2751.0 | 28 | 0 | 0 | 0.9642857142857143 | 29 | 1 | 1 | 0.7586206896551724 | 22 | 3 | 3 | 0.5909090909090909 | 22 | 5 | 5 | 0.8181818181818182 | 22 | 3.2519656033462936 | 0.6818181818181818 | >2001 | 0 | 1 | 3 | 5 | 3.42649779950514 | 1 | 1 | 0.762763098969996 | 41761 | CCCCC(CNC1C=CC(NCC(CCCC)CC)=C2C=1C(=O)C1C(C2=O)=C(O)C=CC=1O)CC | CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O | ["CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 41,761 | 1 | ||
44281 | CC(C)c1c2ccccc2ccc1C(C)C | 94133-79-6 | 94133-79-6 | 1,2-Bis(isopropyl)naphthalene | DTXSID60240682 | DTXCID90163173 | CC(C)C1C2=CC=CC=C2C=CC=1C(C)C | InChI=1S/C16H20/c1-11(2)14-10-9-13-7-5-6-8-15(13)16(14)12(3)4/h5-12H,1-4H3 | IAUKWGFWINVWKS-UHFFFAOYSA-N | 0 | Tr | 1 | 10001.0 | 30 | 0 | 0 | 1.0 | 29 | 1 | 1 | 0.896551724137931 | 23 | 4 | 3 | 0.5217391304347826 | 22 | 5 | 5 | 0.8181818181818182 | 23 | 4.0 | 3.6601939509603643 | 0.4782608695652174 | >10000 | 0 | 1 | 3 | 5 | 3.66019395096036 | 1 | 1 | 0.818181818181818 | 42848 | CC(C)C1C2=CC=CC=C2C=CC=1C(C)C | CC(C)c1ccc2ccccc2c1C(C)C | ["CC(C)c1ccc2ccccc2c1C(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 42,848 | 1 | |
48165 | Cl.CN(C)/C(/N)=N\Nc1c(C)cccc1C | 100751-82-4 | 100751-82-4 | Restacorin | DTXSID30143494 | DTXCID0065985 | CC1C=CC=C(C)C=1N=NC(N)N(C)C | InChI=1S/C11H18N4/c1-8-6-5-7-9(2)10(8)13-14-11(12)15(3)4/h5-7,11H,12H2,1-4H3 | HQSGLPYVNWZPLW-UHFFFAOYSA-N | Cl | 170 | Tr | 1 | 980.0 | 16 | 0 | 0 | 1.0 | 16 | 0 | 0 | 1.0 | 16 | 3 | 2 | 0.5 | 16 | 4 | 4 | 0.875 | 16 | 2.9912260756924947 | 2.68292762618756 | 0.8125 | 980 | 0 | 0 | 2 | 3 | 2.43002444045361 | 1 | 1 | 0.828125 | 46681 | CC1C=CC=C(C)C=1N=NC(N)N(C)C | Cc1cccc(C)c1N=NC(N)N(C)C | ["Cc1cccc(C)c1N=NC(N)N(C)C"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,681 | 1 |
48175 | CC(C)=CC(=O)Nc1ccc(O)cc1 | 101030-72-2 | 101030-72-2 | Crotonanilide, 4'-hydroxy-3-methyl- | DTXSID90143692 | DTXCID8066183 | CC(C)=CC(=O)NC1C=CC(O)=CC=1 | InChI=1S/C11H13NO2/c1-8(2)7-11(14)12-9-3-5-10(13)6-4-9/h3-7,13H,1-2H3,(H,12,14) | HKLGTEAHOIDGHV-UHFFFAOYSA-N | 0 | Tr | 1 | 1950.0 | 17 | 0 | 0 | 1.0 | 17 | 0 | 0 | 0.823529411764706 | 17 | 3 | 3 | 1.0 | 17 | 4 | 4 | 0.823529411764706 | 17 | 3.290034611362518 | 3.20306518553575 | 0.882352941176471 | 1950 | 0 | 0 | 3 | 4 | 3.20306518553575 | 1 | 1 | 0.905882352941176 | 46689 | CC(C)=CC(=O)NC1C=CC(O)=CC=1 | CC(C)=CC(=O)Nc1ccc(O)cc1 | ["CC(C)=CC(=O)Nc1ccc(O)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,689 | 1 | |
48229 | CN(C)CC(=O)N/N=C/c1c(Cl)[n]c2SCC[n]21 | 102410-40-2 | 102410-40-2 | Glycine, N,N-dimethyl-, ((2,3-dihydro-6-chloroimidazo(2,1-b)thiazol-5-yl)methylene)hydrazide | DTXSID30145054 | DTXCID6067545 | CN(C)CC(=O)N=NCC1=C(Cl)N=C2SCCN12 | InChI=1S/C10H14ClN5OS/c1-15(2)6-8(17)14-12-5-7-9(11)13-10-16(7)3-4-18-10/h3-6H2,1-2H3 | GANBJNGIKKOIMA-UHFFFAOYSA-N | 0 | Tr | 1 | 1000.0 | 3 | 0 | 0 | 1.0 | 3 | 0 | 0 | 1.0 | 3 | 3 | 2 | 0.666666666666667 | 3 | 4 | 4 | 1.0 | 3 | 2.74070549471836 | 1.0 | 501-2000 | 0 | 0 | 2 | 4 | 2.56983774952719 | 1 | 1 | 1.0 | 46734 | CN(C)CC(=O)N=NCC1=C(Cl)N=C2SCCN12 | CN(C)CC(=O)N=NCc1c(Cl)nc2n1CCS2 | ["CN(C)CC(=O)N=NCc1c(Cl)nc2n1CCS2"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,734 | 1 | ||
48344 | COc1cc(ccc1OCC(O)CO)C(=O)CC | 1087-06-5 | 1087-06-5 | DTXSID60910833 | DTXCID601339876 | COC1C=C(C=CC=1OCC(O)CO)C(=O)CC | InChI=1S/C13H18O5/c1-3-11(16)9-4-5-12(13(6-9)17-2)18-8-10(15)7-14/h4-6,10,14-15H,3,7-8H2,1-2H3 | SUTGJZFFEVGULT-UHFFFAOYSA-N | 0 | Tr | 1 | 1637.0 | 16 | 0 | 0 | 1.0 | 16 | 0 | 0 | 0.5625 | 16 | 3 | 3 | 1.0 | 16 | 4 | 4 | 0.5625 | 16 | 3.214048679411941 | 3.26308949469673 | 0.9375 | 1637 | 0 | 0 | 3 | 4 | 3.26308949469673 | 1 | 1 | 0.9375 | 46817 | COC1C=C(C=CC=1OCC(O)CO)C(=O)CC | CCC(=O)c1ccc(OCC(O)CO)c(OC)c1 | ["CCC(=O)c1ccc(OCC(O)CO)c(OC)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,817 | 1 | ||
48411 | CN1C[C@H](CO)C=C2[C@H]1Cc1c[n](CCCC)c3cccc2c13 | 113702-01-5 | 113702-01-5 | Ergoline-8-methanol, 9,10-didehydro-1-(1,1-dimethylethyl)-6-methyl-, (8-beta)- | DTXSID00150534 | DTXCID6073025 | CN1CC(CO)C=C2C1CC1=CN(CCCC)C3=CC=CC2=C13 | InChI=1S/C20H26N2O/c1-3-4-8-22-12-15-10-19-17(9-14(13-23)11-21(19)2)16-6-5-7-18(22)20(15)16/h5-7,9,12,14,19,23H,3-4,8,10-11,13H2,1-2H3 | IOVBIZFHKHJTIA-UHFFFAOYSA-N | 0 | Tr | 1 | 800.0 | 3 | 0 | 0 | 1.0 | 3 | 0 | 0 | 1.0 | 3 | 3 | 2 | 0.666666666666667 | 3 | 4 | 4 | 1.0 | 3 | 2.70924231447178 | 1.0 | 501-2000 | 0 | 0 | 2 | 4 | 2.5541061594039 | 1 | 1 | 1.0 | 46877 | CN1CC(CO)C=C2C1CC1=CN(CCCC)C3=CC=CC2=C13 | CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2 | ["CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,877 | 1 | ||
48474 | CC(=O)CC(CC(=O)OCC)C(=O)OCC | 1187-74-2 | 1187-74-2 | Diethyl acetonylsuccinate | DTXSID40420187 | DTXCID30371033 | CC(=O)CC(CC(=O)OCC)C(=O)OCC | InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3 | AAPVOVKOHNCXJA-UHFFFAOYSA-N | 0 | Tr | 1 | 3500.0 | 3 | 0 | 0 | 1.0 | 3 | 1 | 1 | 1.0 | 3 | 3 | 3 | 1.0 | 3 | 5 | 5 | 1.0 | 3 | 3.55060991074768 | 1.0 | 2001-5000 | 0 | 1 | 3 | 5 | 3.55060991074768 | 1 | 1 | 1.0 | 46928 | CC(=O)CC(CC(=O)OCC)C(=O)OCC | CCOC(=O)CC(CC(C)=O)C(=O)OCC | ["CCOC(=O)CC(CC(C)=O)C(=O)OCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 46,928 | 1 | ||
48581 | COc1cc2OC(C)(C)C(=C(c2cc1)c1ccc(cc1)OCCO)c1ccccc1 | 123886-62-4 | 123886-62-4 | Ethanol, 2-(4-(7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)- | DTXSID50154128 | DTXCID6076619 | COC1C=CC2=C(C=1)OC(C)(C)C(=C2C1C=CC(=CC=1)OCCO)C1C=CC=CC=1 | InChI=1S/C26H26O4/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,27H,15-16H2,1-3H3 | MABKBYVHTXAUDN-UHFFFAOYSA-N | 0 | Tr | 1 | 500.0 | 17 | 0 | 0 | 1.0 | 17 | 0 | 0 | 1.0 | 17 | 2 | 3 | 0.882352941176471 | 17 | 4 | 4 | 0.941176470588235 | 17 | 2.6989700043360183 | 2.86125755764267 | 0.705882352941177 | 500 | 0 | 0 | 3 | 4 | 2.86125755764267 | 1 | 1 | 0.941176470588235 | 47002 | COC1C=CC2=C(C=1)OC(C)(C)C(=C2C1C=CC(=CC=1)OCCO)C1C=CC=CC=1 | COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCO)cc1 | ["COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCO)cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,002 | 1 | |
48606 | CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCCCCC | 125055-59-6 | 125055-59-6 | 4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-N-octyl-4-oxo- | DTXSID90154566 | DTXCID6077057 | CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCCCCC | InChI=1S/C18H25N3O2/c1-3-4-5-6-7-8-12-19-17(22)15-13-20-16-11-9-10-14(2)21(16)18(15)23/h9-11,13H,3-8,12H2,1-2H3,(H,19,22) | GITXJJGLSZCFIR-UHFFFAOYSA-N | 0 | Tr | 1 | 250.0 | 3 | 0 | 0 | 1.0 | 3 | 0 | 0 | 1.0 | 3 | 2 | 3 | 0.666666666666667 | 3 | 3 | 4 | 0.666666666666667 | 3 | 2.8880477790061 | 0.333333333333333 | 51-300 | 0 | 0 | 3 | 4 | 2.8880477790061 | 1 | 1 | 0.733333333333333 | 47023 | CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCCCCC | CCCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O | ["CCCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,023 | 1 | ||
48899 | Cl.COc1cc(ccc1O)C(O)C(C)NC(C)COc1ccccc1 | 14358-50-0 | 14358-50-0 | DTXSID10931957 | DTXCID401360657 | COC1C=C(C=CC=1O)C(O)C(C)NC(C)COC1C=CC=CC=1 | InChI=1S/C19H25NO4/c1-13(12-24-16-7-5-4-6-8-16)20-14(2)19(22)15-9-10-17(21)18(11-15)23-3/h4-11,13-14,19-22H,12H2,1-3H3 | GOKWBHMWOQRAFZ-UHFFFAOYSA-N | Cl | 170 | Tr | 1 | 1280.0 | 16 | 0 | 0 | 1.0 | 16 | 0 | 0 | 0.9375 | 16 | 3 | 3 | 0.9375 | 16 | 4 | 4 | 0.875 | 16 | 3.107209969647868 | 3.04809761405777 | 0.8125 | 1280 | 0 | 0 | 3 | 4 | 3.04809761405777 | 1 | 1 | 0.9375 | 47242 | COC1C=C(C=CC=1O)C(O)C(C)NC(C)COC1C=CC=CC=1 | COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O | ["COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,242 | 1 | |
48901 | CC(=O)N1N=C(c2cc3OCOc3cc2CC1C)c1ccc(cc1)N=C(C)O | 143692-53-9 | 143692-53-9 | DTXSID70931993 | DTXCID601360691 | CC(=O)N1N=C(C2=CC3OCOC=3C=C2CC1C)C1C=CC(=CC=1)/N=C(/C)\O | InChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25) | RNJAHAXIBIIAHU-UHFFFAOYSA-N | 0 | Tr | 1 | 600.0 | 3 | 0 | 0 | 1.0 | 3 | 0 | 0 | 1.0 | 3 | 3 | 3 | 0.666666666666667 | 3 | 4 | 4 | 1.0 | 3 | 2.88283617900598 | 1.0 | 501-2000 | 0 | 0 | 3 | 4 | 2.88283617900598 | 1 | 1 | 1.0 | 47244 | CC(=O)N1N=C(C2=CC3OCOC=3C=C2CC1C)C1C=CC(=CC=1)/N=C(/C)\O | CC(=O)N1N=C(c2ccc(/N=C(/C)O)cc2)c2cc3c(cc2CC1C)OCO3 | ["CC(=O)N1N=C(c2ccc(/N=C(/C)O)cc2)c2cc3c(cc2CC1C)OCO3"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,244 | 1 | |||
48907 | [I-].C[N+]1(CCC(O)(c2ccc[s]2)c2ccccc2)CCOCC1 | 144-12-7 | 144-12-7 | Tiemonium Iodide | DTXSID00875078 | DTXCID301013201 | C[N+]1(CCC(O)(C2=CC=CS2)C2C=CC=CC=2)CCOCC1 | InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1 | HJDYAOBDPZQHOD-UHFFFAOYSA-N | [I-] | 530 | Tr | 1 | 2295.0 | 16 | 0 | 0 | 1.0 | 16 | 1 | 0 | 0.875 | 16 | 3 | 3 | 0.9375 | 16 | 5 | 4 | 0.8125 | 16 | 3.3607826898732798 | 2.99800592375489 | 0.75 | 2295 | 0 | 0 | 3 | 4 | 2.99800592375489 | 1 | 1 | 0.875 | 47247 | C[N+]1(CCC(O)(C2=CC=CS2)C2C=CC=CC=2)CCOCC1 | C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1 | ["C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,247 | 1 |
48928 | CCOC(C)C#N | 14631-45-9 | CCOC(C)C#N | InChI=1S/C5H9NO/c1-3-7-5(2)4-6/h5H,3H2,1-2H3 | SNJNVEVAILOJBB-UHFFFAOYSA-N | 0 | Tr | 1 | 2860.0 | 14 | 0 | 0 | 1.0 | 14 | 1 | 0 | 0.857142857142857 | 14 | 3 | 3 | 0.642857142857143 | 14 | 5 | 4 | 0.571428571428571 | 14 | 3.4563660331290427 | 2.78449400682428 | 0.5 | 2860 | 0 | 0 | 3 | 4 | 2.78449400682428 | 1 | 1 | 0.714285714285714 | 47260 | CCOC(C)C#N | CCOC(C)C#N | ["CCOC(C)C#N"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,260 | 1 | |||||
49144 | CCCCC(COC(=O)c1ccc(cc1)[N+]([O-])=O)CC | 16397-70-9 | 16397-70-9 | 2-Ethylhexyl 4-nitrobenzoate | DTXSID80343664 | DTXCID60294741 | CCCCC(COC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CC | InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3 | NPSJHQMIVNJLNN-UHFFFAOYSA-N | 0 | Tr | 1 | 2900.0 | 3 | 0 | 0 | 1.0 | 3 | 1 | 1 | 0.666666666666667 | 3 | 3 | 3 | 1.0 | 3 | 5 | 5 | 0.666666666666667 | 3 | 3.36047785026792 | 1.0 | >2001 | 0 | 1 | 3 | 5 | 3.36047785026792 | 1 | 1 | 1.0 | 47424 | CCCCC(COC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CC | CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1 | ["CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,424 | 1 | ||
49165 | COCCOC=C | 1663-35-0 | 1663-35-0 | 1-Methoxy-2-vinyloxyethane | DTXSID30168086 | DTXCID7090577 | COCCOC=C | InChI=1S/C5H10O2/c1-3-7-5-4-6-2/h3H,1,4-5H2,2H3 | GXZPMXGRNUXGHN-UHFFFAOYSA-N | 0 | Tr | 1 | 3900.0 | 17 | 0 | 0 | 1.0 | 17 | 1 | 1 | 0.764705882352941 | 17 | 3 | 3 | 1.0 | 17 | 5 | 5 | 0.764705882352941 | 17 | 3.5910646070264987 | 3.42995550936488 | 0.882352941176471 | 3900 | 0 | 1 | 3 | 5 | 3.42995550936488 | 1 | 1 | 0.882352941176471 | 47436 | COCCOC=C | C=COCCOC | ["C=COCCOC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,436 | 1 | |
49320 | CCP(=S)(OCC)SCSCSP(=S)(CC)OCC | 18300-10-2 | 18300-10-2 | DTXSID00939669 | DTXCID801368160 | CCP(=S)(OCC)SCSCSP(=S)(CC)OCC | InChI=1S/C10H24O2P2S5/c1-5-11-13(15,7-3)18-9-17-10-19-14(16,8-4)12-6-2/h5-10H2,1-4H3 | WYAIZMVWGQDHAX-UHFFFAOYSA-N | 0 | Tr | 1 | 2.3 | 16 | 1 | 1 | 0.9375 | 16 | 0 | 0 | 1.0 | 16 | 1 | 1 | 0.9375 | 16 | 1 | 2 | 0.4375 | 16 | 0.3617278360175928 | 0.678611790135117 | 0.375 | 2 | 1 | 0 | 1 | 1 | 0.678611790135117 | 1 | 1 | 0.8125 | 47557 | CCP(=S)(OCC)SCSCSP(=S)(CC)OCC | CCOP(=S)(CC)SCSCSP(=S)(CC)OCC | ["CCOP(=S)(CC)SCSCSP(=S)(CC)OCC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,557 | 1 | ||
49336 | Cl.COc1c(cc(CC2NCCc3cc(O)c(O)cc32)cc1OC)OC | 18559-60-9 | COC1C=C(CC2NCCC3=CC(O)=C(O)C=C32)C=C(OC)C=1OC | InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3 | RGVPOXRFEPSFGH-UHFFFAOYSA-N | Cl | 170 | Tr | 1 | 3500.0 | 2 | 0 | 0 | 1.0 | 2 | 1 | 0 | 1.0 | 2 | 3 | 3 | 1.0 | 2 | 5 | 4 | 1.0 | 2 | 2.85086635266009 | 1.0 | 2001-5000 | 0 | 0 | 3 | 4 | 2.85086635266009 | 1 | 1 | 1.0 | 47568 | COC1C=C(CC2NCCC3=CC(O)=C(O)C=C32)C=C(OC)C=1OC | COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | ["COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,568 | 1 | |||||
49342 | [O-]N1c2ccccc2[N+](=O)c2c3ccccc3ccc12 | 18636-88-9 | 18636-88-9 | Benzo(a)phenazine, 7,12-dioxide | DTXSID00171885 | DTXCID4094376 | [O-]N1C2=CC=CC=C2[N+](=O)C2C3=CC=CC=C3C=CC1=2 | InChI=1S/C16H10N2O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H | GZLLXAACHUGEBR-UHFFFAOYSA-N | 0 | Tr | 1 | 4617.0 | 12 | 0 | 0 | 1.0 | 12 | 1 | 0 | 0.666666666666667 | 12 | 3 | 3 | 0.916666666666667 | 12 | 5 | 4 | 0.666666666666667 | 12 | 3.664359874551141 | 3.15629222570841 | 0.583333333333333 | 4617 | 0 | 0 | 3 | 4 | 3.15629222570841 | 1 | 1 | 0.766666666666667 | 47573 | [O-]N1C2=CC=CC=C2[N+](=O)C2C3=CC=CC=C3C=CC1=2 | O=[n+]1c2ccccc2n([O-])c2ccc3ccccc3c21 | ["O=[n+]1c2ccccc2n([O-])c2ccc3ccccc3c21"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,573 | 1 | |
49411 | COc1ccc(cc1O)C(=O)N(CC)CC | 19351-21-4 | 19351-21-4 | N,N-Diethyl-2-hydroxy-4-methoxybenzamide | DTXSID40172952 | DTXCID2095443 | COC1C=CC(=CC=1O)C(=O)N(CC)CC | InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-11(16-3)10(14)8-9/h6-8,14H,4-5H2,1-3H3 | FFLBZJBCSKGBBK-UHFFFAOYSA-N | 0 | Tr | 1 | 1990.0 | 16 | 0 | 0 | 1.0 | 16 | 0 | 0 | 0.9375 | 16 | 3 | 3 | 0.875 | 16 | 4 | 4 | 0.9375 | 16 | 3.2988530764097064 | 2.97140308705605 | 0.75 | 1990 | 0 | 0 | 3 | 4 | 2.97140308705605 | 1 | 1 | 0.9375 | 47623 | COC1C=CC(=CC=1O)C(=O)N(CC)CC | CCN(CC)C(=O)c1ccc(OC)c(O)c1 | ["CCN(CC)C(=O)c1ccc(OC)c(O)c1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,623 | 1 | |
49463 | Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 | 2015-28-3 | 2015-28-3 | Perphenazine dihydrochloride | DTXSID70173977 | DTXCID7096468 | OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1 | InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 | RGCVKNLCSQQDEP-UHFFFAOYSA-N | Cl | 170 | Tr | 1 | 318.0 | 10 | 0 | 0 | 1.0 | 10 | 0 | 0 | 1.0 | 10 | 2 | 2 | 0.8 | 10 | 4 | 4 | 0.8 | 10 | 2.5024271199844326 | 2.55761669707436 | 0.7 | 318 | 0 | 0 | 2 | 3 | 2.36736897589701 | 1 | 1 | 0.875 | 47664 | OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | ["OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"] | valid | 0 | opera_catmos | opera_catmos/CATMoS_QR50k.csv | 47,664 | 1 |
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OPERA acute oral toxicity (LD50)
OPERA experimental endpoint data for acute oral toxicity (LD50). 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_catmos", "000_CATMoS_QR50k")
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_CATMoS_QR50k |
train, test | 50,607 | CATMoS_LD50_mgkg (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.
- 0.1% unreadable: 53 rows of 50,660 have a SMILES that RDKit cannot read; they are left out of the processed table.
- 24.7% undefined stereo: 24.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 10.7% PAINS alerts: 10.7% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- 11,169 labeled molecules: 11,169 molecules have a label.
- 276 molecules in two sets: The source divides the data into train (8,989 rows), test (2,997 rows). Use this division to compare with published results. 276 molecules are in more than one set, which makes test scores look better; remove them 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.
- 539 rows sit at exactly 10,001 mg/kg, one above the 10,000 mg/kg ceiling; read them as "above 10,000", not as measured LD50 values.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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