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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"79C3DAA19ED31CED_16790A3397DAAD80_1031_UN" | "79C3DAA19ED31CED" | "CC(C)NC(=O)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | "C15H24N2O3" | 280.3662 | 6 | 1 | 3 | 60.33 | 0.6 | 357.0278 | 0.8614 | 0 | 0 0 | 4 | 20 | "0 0 0 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C15H24N2O3/c1-7-20-15(19)14-10(4)11(5)17(12(14)6)8-13(18)16-9(2)3/h9H,7-8H2,1-6H3,(H,16,18)" | "InChIKey=DSRHTSVICJIADM-UHFFFAOYSA-N" | "79C3DAA19ED31CED" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 2.071 | 1.948 | 35 | "ester 35" | "CBFD7EE154F928B6" | "[CH3:1][CH:2]([CH3:3])[NH:4][C:5](=[O:6])[CH2:7][NH2:8].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[CH3:1][CH:2]([CH3:3])[NH:4][C:5](=[O:6])[CH2:7][N:8]1[C:29](=[C:27]([C:26](=[C:32]1[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]" | 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!C5H12N2O/c1-4(2)7-5(8)3-6/h4H,3,6H2,1-2H3,(H,7,8)<>C15H24N2O3/c1-7-20-15(19)14-10(4)11(5)17(12(14)6)8-13(18)16-9(2)3/h9H,7-8H2,1-6H3,(H,16,18)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LKCKUYRPMPUHTD-UHFFFAOYSA-N--DSRHTSVICJIADM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PHKFPHOQTD-DSRHTSVICJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CIDMGDAMKKRVLNYVF-NUHFFFADPSCTJSA" | "CFB6FF7E4E9B82A7" | "CC(C)NC(=O)CN" | ENAMINE2019Q4 | "EN300-13680" | "InChI=1S/C5H12N2O/c1-4(2)7-5(8)3-6/h4H,3,6H2,1-2H3,(H,7,8)" | "InChIKey=LKCKUYRPMPUHTD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13680" | "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 | 699 |
"64195894170063FE_502D4AF16DA25E1C_1031_UN" | "64195894170063FE" | "CC(C)NC(=O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | "C16H24N2O3" | 292.3772 | 6 | 1 | 3 | 60.33 | 0.625 | 396.9833 | 0.8651 | 0 | 0 0 | 4 | 21 | "0 0 0 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C16H24N2O3/c1-5-21-16(20)15-11(4)18(9-14(19)17-10(2)3)13-8-6-7-12(13)15/h10H,5-9H2,1-4H3,(H,17,19)" | "InChIKey=LNDGFZJFHBGVTL-UHFFFAOYSA-N" | "64195894170063FE" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 1.879 | 1.988 | 35 | "ester 35" | "303FF7B2874533C0" | "[CH3:1][CH:2]([CH3:3])[NH:4][C:5](=[O:6])[CH2:7][NH2:8].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]1[CH2:28][CH2:29][CH2:30][C:31]1=O)[C:33]([CH3:35])=O>>[CH3:1][CH:2]([CH3:3])[NH:4][C:5](=[O:6])[CH2:7][N:8]1[C:31]2=[C:27]([C:26](=[C:33]1[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]2... | 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!C5H12N2O/c1-4(2)7-5(8)3-6/h4H,3,6H2,1-2H3,(H,7,8)<>C16H24N2O3/c1-5-21-16(20)15-11(4)18(9-14(19)17-10(2)3)13-8-6-7-12(13)15/h10H,5-9H2,1-4H3,(H,17,19)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LKCKUYRPMPUHTD-UHFFFAOYSA-N--LNDGFZJFHBGVTL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BSSWFQBSLA-LNDGFZJFHB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BERLABPEHSCKCHHJE-NUHFFFADPSCTJSA" | "CFB6FF7E4E9B82A7" | "CC(C)NC(=O)CN" | ENAMINE2019Q4 | "EN300-13680" | "InChI=1S/C5H12N2O/c1-4(2)7-5(8)3-6/h4H,3,6H2,1-2H3,(H,7,8)" | "InChIKey=LKCKUYRPMPUHTD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13680" | "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 | 700 |
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