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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"A7B20F9DE13E43A3_679C223961463809_1031_UN" | "A7B20F9DE13E43A3" | "C[N]1C=C(C=C1C(=O)NCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C)[S](=O)(=O)N3CCOCC3" | "C22H32N4O6S" | 480.578 | 9 | 1 | 7 | 120.25 | 0.5455 | 797.198 | 0.5805 | 0 | 1 0 | 8 | 33 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H32N4O6S/c1-6-32-22(28)20-15(2)16(3)26(17(20)4)8-7-23-21(27)19-13-18(14-24(19)5)33(29,30)25-9-11-31-12-10-25/h13-14H,6-12H2,1-5H3,(H,23,27)" | "InChIKey=DOMWKLVYELMMOO-UHFFFAOYSA-N" | "A7B20F9DE13E43A3" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 0.953 | 0.324 | 88 | "ester 35 unfavorable_heavy_atom_count 53.3333" | "51F07A0546757E9D" | "[CH3:1][N:2]1[CH:3]=[C:4]([CH:5]=[C:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][NH2:12])[S:13](=[O:14])(=[O:15])[N:16]2[CH2:17][CH2:18][O:19][CH2:20][CH2:21]2.[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]([CH3:49])[C:50]([CH3:52])=O)[C:53]([CH3:55])=O>>[CH3:1][N:2]1[CH:3]=[C:4]([CH:5]=[C:6]1[C:7](=[O:8])[NH:9][CH2:1... | 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!C12H20N4O4S/c1-15-9-10(8-11(15)12(17)14-3-2-13)21(18,19)16-4-6-20-7-5-16/h8-9H,2-7,13H2,1H3,(H,14,17)<>C22H32N4O6S/c1-6-32-22(28)20-15(2)16(3)26(17(20)4)8-7-23-21(27)19-13-18(14-24(19)5)33(29,30)25-9-11-31-12-10-25/h13-14H,6-12H2,1-5H3,(H,23,27)... | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KZBNVXBIDOKTSV-UHFFFAOYSA-N--DOMWKLVYELMMOO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LBEWVLUANB-DOMWKLVYEL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BFNZTYBUBUNDAFIOC-NUHFFFADPSCTJSA" | "BE53D774B807172E" | "C[N]1C=C(C=C1C(=O)NCCN)[S](=O)(=O)N2CCOCC2" | ENAMINE2019Q4 | "EN300-30690" | "InChI=1S/C12H20N4O4S/c1-15-9-10(8-11(15)12(17)14-3-2-13)21(18,19)16-4-6-20-7-5-16/h8-9H,2-7,13H2,1H3,(H,14,17)" | "InChIKey=KZBNVXBIDOKTSV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-30690" | "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 | 1,599 |
"EF3B77A8376644D2_21C862FB9B3ECB95_1031_UN" | "EF3B77A8376644D2" | "C[N]1C=C(C=C1C(=O)NCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)[S](=O)(=O)N4CCOCC4" | "C23H32N4O6S" | 492.589 | 9 | 1 | 7 | 120.25 | 0.5652 | 842.8886 | 0.5629 | 0 | 1 0 | 8 | 34 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C23H32N4O6S/c1-4-33-23(29)21-16(2)27(19-7-5-6-18(19)21)9-8-24-22(28)20-14-17(15-25(20)3)34(30,31)26-10-12-32-13-11-26/h14-15H,4-13H2,1-3H3,(H,24,28)" | "InChIKey=XXAYEEVTLDUPKW-UHFFFAOYSA-N" | "EF3B77A8376644D2" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 0.761 | 0.364 | 95 | "ester 35 unfavorable_heavy_atom_count 60" | "FF7D1B57EBE48461" | "[CH3:1][N:2]1[CH:3]=[C:4]([CH:5]=[C:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][NH2:12])[S:13](=[O:14])(=[O:15])[N:16]2[CH2:17][CH2:18][O:19][CH2:20][CH2:21]2.[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]3[CH2:49][CH2:50][CH2:51][C:52]3=O)[C:54]([CH3:56])=O>>[CH3:1][N:2]1[CH:3]=[C:4]([CH:5]=[C:6]1[C:7](=[O:8])[NH:9]... | 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!C12H20N4O4S/c1-15-9-10(8-11(15)12(17)14-3-2-13)21(18,19)16-4-6-20-7-5-16/h8-9H,2-7,13H2,1H3,(H,14,17)<>C23H32N4O6S/c1-4-33-23(29)21-16(2)27(19-7-5-6-18(19)21)9-8-24-22(28)20-14-17(15-25(20)3)34(30,31)26-10-12-32-13-11-26/h14-15H,4-13H2,1... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KZBNVXBIDOKTSV-UHFFFAOYSA-N--XXAYEEVTLDUPKW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FXVCUYFJPW-XXAYEEVTLD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JEWOGBHLXWTOOXYZX-NUHFFFADPSCTJSA" | "BE53D774B807172E" | "C[N]1C=C(C=C1C(=O)NCCN)[S](=O)(=O)N2CCOCC2" | ENAMINE2019Q4 | "EN300-30690" | "InChI=1S/C12H20N4O4S/c1-15-9-10(8-11(15)12(17)14-3-2-13)21(18,19)16-4-6-20-7-5-16/h8-9H,2-7,13H2,1H3,(H,14,17)" | "InChIKey=KZBNVXBIDOKTSV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-30690" | "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 | 1,600 |
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