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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"1C2743F1D7F16424_A99F9E891681FC17_1031_UN" | "1C2743F1D7F16424" | "CC4=CC=C(C[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)O4" | "C20H23N3O3" | 353.42 | 6 | 0 | 4 | 62.19 | 0.4 | 516.5299 | 0.7067 | 0 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H23N3O3/c1-4-25-20(24)19-14(3)23(17-7-5-6-16(17)19)18-10-11-21-22(18)12-15-9-8-13(2)26-15/h8-11H,4-7,12H2,1-3H3" | "InChIKey=CLQMLTWRHSUFBT-UHFFFAOYSA-N" | "1C2743F1D7F16424" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.1 | null | 92 | "ester 35 unfavorable_heavy_atom_count 6.66667 furan 50" | "23A232D572C668BE" | "[CH3:1][C:2]2=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[NH2:12])[O:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][C:2]4=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[N:12]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 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!C9H11N3O/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3<>C20H23N3O3/c1-4-25-20(24)19-14(3)23(17-7-5-6-16(17)19)18-10-11-21-22(18)12-15-9-8-13(2)26-15/h8-11H,4-7,12H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-RZODKTCDAKNWFY-UHFFFAOYSA-N--CLQMLTWRHSUFBT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CWCHBDWLUC-CLQMLTWRHS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JCZPUCFZIIRQLSCMN-NUHFFFADPSCTJSA" | "36042B0635B820AC" | "CC2=CC=C(C[N]1N=CC=C1N)O2" | ENAMINE2019Q4 | "EN300-11636" | "InChI=1S/C9H11N3O/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3" | "InChIKey=RZODKTCDAKNWFY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11636" | "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 | 998 |
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