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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"6FD03E93593FB42F_ACFF2008D47326E0_1031_UN" | "6FD03E93593FB42F" | "CC1=C(C=CC=C1)CC(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)CO" | "C22H29NO3" | 355.476 | 8 | 1 | 3 | 51.46 | 0.5 | 468.3037 | 0.7773 | 0.5 | 0 0 | 3 | 26 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H29NO3/c1-4-26-22(25)21-16(3)23(20-11-7-10-19(20)21)13-17(14-24)12-18-9-6-5-8-15(18)2/h5-6,8-9,17,24H,4,7,10-14H2,1-3H3" | "InChIKey=ALEJMVCHXMUXLX-UHFFFAOYSA-N" | "6FD03E93593FB42F" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.652 | 3.512 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "E6BEBA5CCC189D7E" | "[CH3:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[CH2:8][CH:9]([CH2:10][NH2:11])[CH2:12][OH:13].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]2[CH2:38][CH2:39][CH2:40][C:41]2=O)[C:43]([CH3:45])=O>>[CH3:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[CH2:8][CH:9]([CH2:10][N:11]2[C:41]3=[C:37]([C:36](=[C:43]2[CH3:45])[... | 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!C11H17NO/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-5,10,13H,6-8,12H2,1H3<>C22H29NO3/c1-4-26-22(25)21-16(3)23(20-11-7-10-19(20)21)13-17(14-24)12-18-9-6-5-8-15(18)2/h5-6,8-9,17,24H,4,7,10-14H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OOGVRAAJCDROMH-UHFFFAOYSA-N--ALEJMVCHXMUXLX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OZKQBOKYGL-ALEJMVCHXM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HWRRJGKRTKLOHWQFQ-NUHFFFADPSCTJSA" | "33649587F74AFA5B" | "CC1=C(C=CC=C1)CC(CN)CO" | ENAMINE2019Q4 | "EN300-37090" | "InChI=1S/C11H17NO/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-5,10,13H,6-8,12H2,1H3" | "InChIKey=OOGVRAAJCDROMH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37090" | "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 | 1,498 |
"80B37C77A088DF4F_186078134F9B9962_1031_UN" | "80B37C77A088DF4F" | "[N]3(CCCC2=NC1=C(C=CC=C1)[NH]2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H25N3O2" | 339.4364 | 7 | 1 | 3 | 59.91 | 0.4 | 458.2222 | 0.7445 | 0.3333 | 1 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C20H25N3O2/c1-5-25-20(24)19-13(2)14(3)23(15(19)4)12-8-11-18-21-16-9-6-7-10-17(16)22-18/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,21,22)" | "InChIKey=ZKIVMNXTPMDECG-UHFFFAOYSA-N" | "80B37C77A088DF4F" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.547 | 3.369 | 35 | "ester 35" | "320D01F81D144FF8" | "[NH2:1][CH2:2][CH2:3][CH2:4][C:5]2=[N:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[NH:13]2.[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][C:5]2=[N:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[NH:13]2)[C:35](=[C:33]([C:32](=[C:38]3[C... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25N3O2/c1-5-25-20(24)19-13(2)14(3)23(15(19)4)12-8-11-18-21-16-9-6-7-10-17(16)22-18/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,21,22)/d+" | "Long-RInChIKey=SA-FUHFF-FQJGVSXDQPGNMO-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--ZKIVMNXTPMDECG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XZQOTXPXFZ-ZKIVMNXTPM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZACHKVXGYOSENPYFD-NUHFFFADPSCTJSA" | "C1AF8D5E96DAB645" | "NCCCC2=NC1=C(C=CC=C1)[NH]2" | ENAMINE2019Q4 | "EN300-40744" | "InChI=1S/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)" | "InChIKey=FQJGVSXDQPGNMO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40744" | "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 | 1,499 |
"662628CA0AF4F50F_5E3438D1B5E36AFE_1031_UN" | "662628CA0AF4F50F" | "[N]3(CCCC2=NC1=C(C=CC=C1)[NH]2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H25N3O2" | 351.4474 | 7 | 1 | 3 | 59.91 | 0.4286 | 499.6479 | 0.7378 | 0.3333 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C21H25N3O2/c1-3-26-21(25)20-14(2)24(18-11-6-8-15(18)20)13-7-12-19-22-16-9-4-5-10-17(16)23-19/h4-5,9-10H,3,6-8,11-13H2,1-2H3,(H,22,23)" | "InChIKey=PAUXIBYOPCOLJY-UHFFFAOYSA-N" | "662628CA0AF4F50F" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.355 | 3.409 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "24F0D28B401501C3" | "[NH2:1][CH2:2][CH2:3][CH2:4][C:5]2=[N:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[NH:13]2.[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]3[CH2:34][CH2:35][CH2:36][C:37]3=O)[C:39]([CH3:41])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][C:5]2=[N:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[NH:13]2)[C:37]4=[C:33]([C:32](=[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25N3O2/c1-3-26-21(25)20-14(2)24(18-11-6-8-15(18)20)13-7-12-19-22-16-9-4-5-10-17(16)23-19/h4-5,9-10H,3,6-8,11-13H2,1-2H3,(H,22,23)/d+" | "Long-RInChIKey=SA-FUHFF-FQJGVSXDQPGNMO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--PAUXIBYOPCOLJY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HIRSLRYEXN-PAUXIBYOPC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LPGSKYZQKSZKHKGWU-NUHFFFADPSCTJSA" | "C1AF8D5E96DAB645" | "NCCCC2=NC1=C(C=CC=C1)[NH]2" | ENAMINE2019Q4 | "EN300-40744" | "InChI=1S/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)" | "InChIKey=FQJGVSXDQPGNMO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40744" | "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 | 1,500 |
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