product_name stringlengths 43 43 | product_hashisy stringlengths 18 18 | product_smiles stringlengths 16 158 | formula stringlengths 7 20 | weight float64 96.1 933 | rotbonds int64 0 22 | h_donors int64 0 8 | h_acceptors int64 0 17 | e_tpsa float64 0 297 | fsp3 float64 0 0.93 | complexity float64 54 1.74k | product_qed_score float64 0.05 0.94 ⌀ | benzenoid_index float64 0 1 | charged_group_counts stringclasses 37
values | hydrogen_bond_center_count int64 0 17 | heavy_atoms int64 7 63 | stereo_count stringclasses 59
values | ring_system_count int64 1 6 | e_nesssr int64 1 13 | e_nsssr int64 1 11 | product_aroring_count int64 0 8 | product_aliring_count int64 0 12 | stdinchi stringlengths 2 347 | stdinchikey stringlengths 2 38 | product_stereo_tauto_hash stringlengths 18 18 | ro5_violations float64 0 4 ⌀ | ro3_violations float64 0 6 ⌀ | pains_filter_match_count int64 0 3 | pains_filter_match_name stringclasses 30
values | genotoxic_alerts stringclasses 29
values | xlogp2 float64 -7.49 14.2 ⌀ | xlogp float64 -6.48 13.3 ⌀ | bw_demerit_score int64 0 2.05k | bw_demerit_components stringlengths 2 287 | reaction_hashisy stringlengths 18 18 | reaction_smiles stringlengths 95 979 | transform_name stringclasses 12
values | transform_id int64 1.03k 2.88k | lhasa_score int64 24 81 | min_delta int64 0 0 | lhasa_scoring_history stringlengths 2 789 | lhasa_reaction_conditions stringclasses 9
values | lhasa_reaction_actual_conditions stringclasses 7
values | lhasa_reaction_warnings stringclasses 1
value | reaction_delta_ring_count int64 0 2 | reaction_delta_aroring_count int64 -1 1 | reaction_delta_aliring_count int64 0 3 | rinchi stringlengths 104 695 | rinchikey_long stringlengths 110 110 | rinchikey_short stringlengths 81 81 | rinchikey_web stringlengths 49 49 | r1_hashisy stringlengths 18 18 | r1_smiles stringlengths 5 106 | r1_bbsource stringclasses 1
value | r1_ident stringlengths 13 15 | r1_inchi stringlengths 30 227 | r1_inchikey stringlengths 38 38 | r1_protection_required int64 0 1 | r1_protected int64 0 1 | r1_url stringlengths 42 44 | r2_hashisy stringlengths 18 18 | r2_smiles stringlengths 6 66 | r2_bbsource stringclasses 2
values | r2_ident stringlengths 13 15 | r2_inchi stringlengths 31 154 | r2_inchikey stringlengths 38 38 | r2_protection_required int64 0 1 | r2_protected int64 0 1 | r2_url stringlengths 42 44 | fmt_chunkid int64 1 12k | score_class stringclasses 1
value | record_number int64 1 9.47k |
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"173C3F48FD1D32BF_1F552681AB2E8A38_1031_UN" | "173C3F48FD1D32BF" | "[N]2(CCCNC1=NC=C(C=C1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H24F3N3O2" | 395.4237 | 8 | 1 | 7 | 56.15 | 0.5 | 531.3155 | 0.7285 | 0 | 2 0 | 7 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24F3N3O2/c1-3-28-19(27)18-13(2)26(16-7-4-6-15(16)18)11-5-10-24-17-9-8-14(12-25-17)20(21,22)23/h8-9,12H,3-7,10-11H2,1-2H3,(H,24,25)" | "InChIKey=SCOYAXVQRDIXDT-UHFFFAOYSA-N" | "173C3F48FD1D32BF" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.041 | 3.645 | 105 | "plus 50 ester 35 unfavorable_heavy_atom_count 20" | "625AB020A229DE8E" | "[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]([F:13])([F:14])[F:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]2[CH2:35][CH2:36][CH2:37][C:38]2=O)[C:40]([CH3:42])=O>>[N:1]2([CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]([F:13])([F:14])[F:15])[C... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H12F3N3/c10-9(11,12)7-2-3-8(15-6-7)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,14,15)<>C20H24F3N3O2/c1-3-28-19(27)18-13(2)26(16-7-4-6-15(16)18)11-5-10-24-17-9-8-14(12-25-17)20(21,22)23/h8-9,12H,3-7,10-11H2,1-2H3,(H,24,25)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IVDLNVVMUHDZMU-UHFFFAOYSA-N--SCOYAXVQRDIXDT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GKDKLSLDJI-SCOYAXVQRD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NDINPFLCLLQPHBUXQ-NUHFFFADPSCTJSA" | "80CE930E88175683" | "NCCCNC1=NC=C(C=C1)C(F)(F)F" | ENAMINE2019Q4 | "EN300-36476" | "InChI=1S/C9H12F3N3/c10-9(11,12)7-2-3-8(15-6-7)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,14,15)" | "InChIKey=IVDLNVVMUHDZMU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36476" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 1 | plus | 1,370 |
"D417F48D3D035C73_3AB53A420196F666_1031_UN" | "D417F48D3D035C73" | "CC(C)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)N2CCCC2" | "C19H32N2O2" | 320.474 | 7 | 0 | 3 | 34.47 | 0.7368 | 392.8309 | 0.7626 | 0 | 1 0 | 3 | 23 | "1 0 1 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C19H32N2O2/c1-7-23-19(22)18-14(4)15(5)21(16(18)6)12-17(13(2)3)20-10-8-9-11-20/h13,17H,7-12H2,1-6H3" | "InChIKey=CCYGRXDTXDMTDJ-UHFFFAOYSA-N" | "D417F48D3D035C73" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.49 | 3.47 | 35 | "ester 35" | "2535A6B0F7209D01" | "[CH3:1][CH:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[N:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[CH3:1][CH:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:40](=[C:38]([C:37](=[C:43]1[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H20N2/c1-8(2)9(7-10)11-5-3-4-6-11/h8-9H,3-7,10H2,1-2H3<>C19H32N2O2/c1-7-23-19(22)18-14(4)15(5)21(16(18)6)12-17(13(2)3)20-10-8-9-11-20/h13,17H,7-12H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ITOYOTJXYAOWBL-UHFFFAOYSA-N--CCYGRXDTXDMTDJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JKVRIRLRDO-CCYGRXDTXD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BETOJZAGKRMGCIIBW-NUHFFFADPSCTJSA" | "E37ACF0FD8D7D941" | "CC(C)C(CN)N1CCCC1" | ENAMINE2019Q4 | "EN300-28607" | "InChI=1S/C9H20N2/c1-8(2)9(7-10)11-5-3-4-6-11/h8-9H,3-7,10H2,1-2H3" | "InChIKey=ITOYOTJXYAOWBL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28607" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 1 | plus | 1,371 |
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"5DB4A9F2B38AE76E_55C08A3FBA0C26CC_1031_UN" | "5DB4A9F2B38AE76E" | "[N]2(CC(O)COCC1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C21H27NO4" | 357.4486 | 9 | 1 | 4 | 60.69 | 0.4762 | 451.292 | 0.7404 | 0.5 | 0 0 | 4 | 26 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H27NO4/c1-3-26-21(24)20-15(2)22(19-11-7-10-18(19)20)12-17(23)14-25-13-16-8-5-4-6-9-16/h4-6,8-9,17,23H,3,7,10-14H2,1-2H3" | "InChIKey=JCHZDIAVLBCTQH-UHFFFAOYSA-N" | "5DB4A9F2B38AE76E" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.672 | 2.807 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "DD53B3B5BA33D021" | "[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][O:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1.[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]2[CH2:36][CH2:37][CH2:38][C:39]2=O)[C:41]([CH3:43])=O>>[N:1]2([CH2:2][CH:3]([OH:4])[CH2:5][O:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1)[C:39]3=[C:35]([C:34](=[C:41... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H15NO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27NO4/c1-3-26-21(24)20-15(2)22(19-11-7-10-18(19)20)12-17(23)14-25-13-16-8-5-4-6-9-16/h4-6,8-9,17,23H,3,7,10-14H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-ZGHLNQMMKJNJIH-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JCHZDIAVLBCTQH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UNEVJMVAIB-JCHZDIAVLB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OSIYUCXHCFGKMHRUZ-NUHFFFADPSCTJSA" | "CA5B3FB09935FA77" | "NCC(O)COCC1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-69620" | "InChI=1S/C10H15NO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2" | "InChIKey=ZGHLNQMMKJNJIH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-69620" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 1 | plus | 1,398 |
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