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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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"64981F62858839DC_62AB424CAD9CB061_1031_UN" | "64981F62858839DC" | "CCC(=O)NC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C21H26N2O3" | 354.448 | 7 | 1 | 3 | 60.33 | 0.4286 | 509.4847 | 0.8205 | 0.5 | 0 0 | 4 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H26N2O3/c1-4-19(24)22-16-9-6-8-15(12-16)13-23-14(3)20(21(25)26-5-2)17-10-7-11-18(17)23/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,22,24)" | "InChIKey=RLRBDBWOAMMUTQ-UHFFFAOYSA-N" | "64981F62858839DC" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.041 | 3.384 | 67 | "aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 6.66667" | "5736F9134D1987B1" | "[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][NH2:13].[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>>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][N:13]2[C:38]3=[C:34]([C:33](=[C:40... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H14N2O/c1-2-10(13)12-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3,(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<>C21H26N2O3/c1-4-19(24)22-16-9-6-8-15(12-16)13-23-14(3)20(21(25)26-5-2)17-10-7-11-18(17)23/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,22,24)/d+" | "Long-RInChIKey=SA-FUHFF-KCLAVYCHXJNDGC-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--RLRBDBWOAMMUTQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KVHYENFJDS-RLRBDBWOAM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DFGBLZDJWRILTLNOR-NUHFFFADPSCTJSA" | "FD30F7C38EA56CDA" | "CCC(=O)NC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-42882" | "InChI=1S/C10H14N2O/c1-2-10(13)12-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)" | "InChIKey=KCLAVYCHXJNDGC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42882" | "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 | 1,218 |
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"1751E6253D664E33_EBDA03ED46336F9D_1031_UN" | "1751E6253D664E33" | "[N]3(C1=NC(=CS1)CC2=NN=C(S)[N]2CC=C)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H23N5O2S2" | 417.543 | 8 | 1 | 7 | 104.07 | 0.3684 | 568.4421 | 0.2826 | 0 | 3 0 | 7 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C19H23N5O2S2/c1-6-8-23-15(21-22-18(23)27)9-14-10-28-19(20-14)24-12(4)11(3)16(13(24)5)17(25)26-7-2/h6,10H,1,7-9H2,2-5H3,(H,22,27)" | "InChIKey=RIBFMLRXVMDKOF-UHFFFAOYSA-N" | "1751E6253D664E33" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.577 | null | 265 | "plus 100 thiol 70 alkylthio_N_aromatic 40 ester 35 unfavorable_heavy_atom_count 20" | "8AF39F4E79FFE7F6" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[N:9][N:10]=[C:11]([SH:12])[N:13]2[CH2:14][CH:15]=[CH2:16].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[N:9][N:10]=[C:11]([SH:12])[N:13]2[CH2:14][CH:15]=[CH... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{2 {}}} {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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)<>C19H23N5O2S2/c1-6-8-23-15(21-22-18(23)27)9-14-10-28-19(20-14)24-12(4)11(3)16(13(24)5)17(25)26-7-2/h6,10H,1,7-9H2,2-5H3,(H,22,27)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YIRKOLIHHIEQIC-UHFFFAOYSA-N--RIBFMLRXVMDKOF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KNBPRVKBMQ-RIBFMLRXVM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PVGFEEXZAGVPQHBJD-NUHFFFADPSCTJSA" | "3215F6A09F7240BA" | "NC1=NC(=CS1)CC2=NN=C(S)[N]2CC=C" | ENAMINE2019Q4 | "EN300-30401" | "InChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)" | "InChIKey=YIRKOLIHHIEQIC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-30401" | "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 | 1,283 |
"607F2FB17B5C5BB7_AD8E432FBC4B9C01_1031_UN" | "607F2FB17B5C5BB7" | "[N]3(C1=NC(=CS1)CC2=NN=C(S)[N]2CC=C)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H23N5O2S2" | 429.554 | 8 | 1 | 7 | 104.07 | 0.4 | 611.4206 | 0.2788 | 0 | 3 0 | 7 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H23N5O2S2/c1-4-9-24-16(22-23-19(24)28)10-13-11-29-20(21-13)25-12(3)17(18(26)27-5-2)14-7-6-8-15(14)25/h4,11H,1,5-10H2,2-3H3,(H,23,28)" | "InChIKey=MSNLNYFXOURTCU-UHFFFAOYSA-N" | "607F2FB17B5C5BB7" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.385 | null | 272 | "plus 100 thiol 70 alkylthio_N_aromatic 40 ester 35 unfavorable_heavy_atom_count 26.6667" | "DAE0389A95E656DC" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[N:9][N:10]=[C:11]([SH:12])[N:13]2[CH2:14][CH:15]=[CH2:16].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[N:9][N:10]=[C:11]([SH:12])[N:13]2[CH2:14][CH:1... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{2 {}}} {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!C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)<>C20H23N5O2S2/c1-4-9-24-16(22-23-19(24)28)10-13-11-29-20(21-13)25-12(3)17(18(26)27-5-2)14-7-6-8-15(14)25/h4,11H,1,5-10H2,2-3H3,(H,23,28)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YIRKOLIHHIEQIC-UHFFFAOYSA-N--MSNLNYFXOURTCU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AKLDSJXVRM-MSNLNYFXOU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BNUSREHMILANDELUA-NUHFFFADPSCTJSA" | "3215F6A09F7240BA" | "NC1=NC(=CS1)CC2=NN=C(S)[N]2CC=C" | ENAMINE2019Q4 | "EN300-30401" | "InChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)" | "InChIKey=YIRKOLIHHIEQIC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-30401" | "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 | 1,284 |
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"46149D334F997EA0_34FAD36607DE23D4_1031_UN" | "46149D334F997EA0" | "[N]4(C1=C(C2=C(S1)CCCC2)C(=O)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C25H27NO3S" | 421.5532 | 6 | 0 | 4 | 76.54 | 0.36 | 633.8833 | 0.5505 | 0.3333 | 0 0 | 4 | 30 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C25H27NO3S/c1-5-29-25(28)21-15(2)16(3)26(17(21)4)24-22(19-13-9-10-14-20(19)30-24)23(27)18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13-14H2,1-4H3" | "InChIKey=NGPXSUQVFPWHFK-UHFFFAOYSA-N" | "46149D334F997EA0" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.855 | null | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "71A7D20131D9BD2A" | "[NH2:1][C:2]1=[C:3]([C:4]2=[C:5]([S:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=[O:12])[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]3.[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]([CH3:41])[C:42]([CH3:44])=O)[C:45]([CH3:47])=O>>[N:1]4([C:2]1=[C:3]([C:4]2=[C:5]([S:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=[O:12]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{2 {}}} {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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2<>C25H27NO3S/c1-5-29-25(28)21-15(2)16(3)26(17(21)4)24-22(19-13-9-10-14-20(19)30-24)23(27)18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13-14H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QJCQJXOEXKINTC-UHFFFAOYSA-N--NGPXSUQVFPWHFK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LOCNYCMFYL-NGPXSUQVFP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GCOSYZJWPZNJJNATU-NUHFFFADPSCTJSA" | "ED35262BDE9F0CF3" | "NC1=C(C2=C(S1)CCCC2)C(=O)C3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-04846" | "InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2" | "InChIKey=QJCQJXOEXKINTC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04846" | "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 | 1,299 |
"031D89B24089D7C6_72AE93A4FDA6D048_1031_UN" | "031D89B24089D7C6" | "[N]4(C1=C(C2=C(S1)CCCC2)C(=O)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C26H27NO3S" | 433.5642 | 6 | 0 | 4 | 76.54 | 0.3846 | 677.5632 | 0.5446 | 0.3333 | 0 0 | 4 | 31 | "0 0 0 0 0 0" | 3 | 5 | 5 | 3 | 2 | "InChI=1S/C26H27NO3S/c1-3-30-26(29)22-16(2)27(20-14-9-13-18(20)22)25-23(19-12-7-8-15-21(19)31-25)24(28)17-10-5-4-6-11-17/h4-6,10-11H,3,7-9,12-15H2,1-2H3" | "InChIKey=FPTCIIHODDNERX-UHFFFAOYSA-N" | "031D89B24089D7C6" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.663 | null | 75 | "ester 35 unfavorable_heavy_atom_count 40" | "E92B0180F96AFF8B" | "[NH2:1][C:2]1=[C:3]([C:4]2=[C:5]([S:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=[O:12])[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]3.[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]4[CH2:41][CH2:42][CH2:43][C:44]4=O)[C:46]([CH3:48])=O>>[N:1]4([C:2]1=[C:3]([C:4]2=[C:5]([S:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2)[C:11](=... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{2 {}}} {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!C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2<>C26H27NO3S/c1-3-30-26(29)22-16(2)27(20-14-9-13-18(20)22)25-23(19-12-7-8-15-21(19)31-25)24(28)17-10-5-4-6-11-17/h4-6,10-11H,3,7-9,12-15H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QJCQJXOEXKINTC-UHFFFAOYSA-N--FPTCIIHODDNERX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CDTAPUZWRK-FPTCIIHODD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YMAVXCRSAFTFMCBCJ-NUHFFFADPSCTJSA" | "ED35262BDE9F0CF3" | "NC1=C(C2=C(S1)CCCC2)C(=O)C3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-04846" | "InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2" | "InChIKey=QJCQJXOEXKINTC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04846" | "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 | 1,300 |
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