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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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"760C66D8CBDDEA06_83370F5199869A93_1031_UN" | "760C66D8CBDDEA06" | "CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)CCl" | "C22H26ClN5O2" | 427.9327 | 8 | 1 | 6 | 81.93 | 0.3636 | 567.646 | 0.5559 | 0.3333 | 4 0 | 6 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C22H26ClN5O2/c1-6-16-10-8-9-11-17(16)24-21-25-18(12-23)26-22(27-21)28-14(4)13(3)19(15(28)5)20(29)30-7-2/h8-11H,6-7,12H2,1-5H3,(H,24,25,26,27)" | "InChIKey=PIGZABJINLVAHV-UHFFFAOYSA-N" | "760C66D8CBDDEA06" | 0 | 5 | 0 | "" | "1 0 0 0 0 0" | 4.369 | 4.931 | 318 | "plus 150 ester 35 alkyl_halide 100 unfavorable_heavy_atom_count 33.3333" | "DE5F85C01C7A9D3E" | "[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[NH2:16])[CH2:17][Cl:18].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{14 {}}} {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!C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)<>C22H26ClN5O2/c1-6-16-10-8-9-11-17(16)24-21-25-18(12-23)26-22(27-21)28-14(4)13(3)19(15(28)5)20(29)30-7-2/h8-11H,6-7,12H2,1-5H3,(H,24,25,26,27)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KMWKAMTWYKHTPE-UHFFFAOYSA-N--PIGZABJINLVAHV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XWLSNHYCUC-PIGZABJINL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HTJMYXXEJRZYTCJGJ-NUHFFFADPSCTJSA" | "5AF8FA1C40C7B5B4" | "CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)N)CCl" | ENAMINE2019Q4 | "EN300-08603" | "InChI=1S/C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)" | "InChIKey=KMWKAMTWYKHTPE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08603" | "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 | 597 |
"D056B2B5AED34AEE_C5634F9363FE690F_1031_UN" | "D056B2B5AED34AEE" | "CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)CCl" | "C23H26ClN5O2" | 439.9437 | 8 | 1 | 6 | 81.93 | 0.3913 | 610.5159 | 0.5469 | 0.3333 | 4 0 | 6 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H26ClN5O2/c1-4-15-9-6-7-11-17(15)25-22-26-19(13-24)27-23(28-22)29-14(3)20(21(30)31-5-2)16-10-8-12-18(16)29/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,26,27,28)" | "InChIKey=OMYXSRCTRYJNFU-UHFFFAOYSA-N" | "D056B2B5AED34AEE" | 0 | 5 | 0 | "" | "1 0 0 0 0 0" | 4.177 | 4.971 | 325 | "plus 150 ester 35 alkyl_halide 100 unfavorable_heavy_atom_count 40" | "CB9C55F07CB1F9A5" | "[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[NH2:16])[CH2:17][Cl:18].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{14 {}}} {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!C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)<>C23H26ClN5O2/c1-4-15-9-6-7-11-17(15)25-22-26-19(13-24)27-23(28-22)29-14(3)20(21(30)31-5-2)16-10-8-12-18(16)29/h6-7,9,11H,4-5,8,10,12-13H2,... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KMWKAMTWYKHTPE-UHFFFAOYSA-N--OMYXSRCTRYJNFU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PPHSBFFSIO-OMYXSRCTRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UYLPSDQUZOVNFXQDI-NUHFFFADPSCTJSA" | "5AF8FA1C40C7B5B4" | "CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)N)CCl" | ENAMINE2019Q4 | "EN300-08603" | "InChI=1S/C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)" | "InChIKey=KMWKAMTWYKHTPE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08603" | "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 | 598 |
"C7AC16FFAF19DE76_28C378CCCB96A386_1031_UN" | "C7AC16FFAF19DE76" | "CC(C)(C)C3CCC1=C(SC(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3" | "C23H30N2O2S" | 398.5622 | 5 | 0 | 4 | 83.26 | 0.5652 | 636.2489 | 0.643 | 0 | 0 0 | 4 | 28 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C23H30N2O2S/c1-8-27-22(26)20-13(2)14(3)25(15(20)4)21-18(12-24)17-10-9-16(23(5,6)7)11-19(17)28-21/h16H,8-11H2,1-7H3" | "InChIKey=FIRRBADNRXNISC-UHFFFAOYSA-N" | "C7AC16FFAF19DE76" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.215 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "4F36AA672B4A3ED4" | "[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]2[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[NH2:15])[CH2:16]2.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]([CH3:42])[C:43]([CH3:45])=O)[C:46]([CH3:48])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]3[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[... | 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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3<>C23H30N2O2S/c1-8-27-22(26)20-13(2)14(3)25(15(20)4)21-18(12-24)17-10-9-16(23(5,6)7)11-19(17)28-21/h16H,8-11H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QDIYAWBTKKYATE-UHFFFAOYSA-N--FIRRBADNRXNISC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XAIUPSGQAA-FIRRBADNRX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LKNWHFGFINJKGXIZS-NUHFFFADPSCTJSA" | "F10C8D8112D78CA1" | "CC(C)(C)C2CCC1=C(SC(=C1C#N)N)C2" | ENAMINE2019Q4 | "EN300-10306" | "InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3" | "InChIKey=QDIYAWBTKKYATE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10306" | "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 | 599 |
"98CF7A7E4E8C5791_6E97380E31EE501A_1031_UN" | "98CF7A7E4E8C5791" | "CC(C)(C)C4CCC1=C(SC(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4" | "C24H30N2O2S" | 410.5732 | 5 | 0 | 4 | 83.26 | 0.5833 | 680.1035 | 0.6398 | 0 | 0 0 | 4 | 29 | "1 0 1 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C24H30N2O2S/c1-6-28-23(27)21-14(2)26(19-9-7-8-17(19)21)22-18(13-25)16-11-10-15(24(3,4)5)12-20(16)29-22/h15H,6-12H2,1-5H3" | "InChIKey=IPQAKDAZDDAKBA-UHFFFAOYSA-N" | "98CF7A7E4E8C5791" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.023 | null | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "BE1399E559EDFE71" | "[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]2[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[NH2:15])[CH2:16]2.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]3[CH2:42][CH2:43][CH2:44][C:45]3=O)[C:47]([CH3:49])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]4[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N... | 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!C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3<>C24H30N2O2S/c1-6-28-23(27)21-14(2)26(19-9-7-8-17(19)21)22-18(13-25)16-11-10-15(24(3,4)5)12-20(16)29-22/h15H,6-12H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QDIYAWBTKKYATE-UHFFFAOYSA-N--IPQAKDAZDDAKBA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IQBULYLQEM-IPQAKDAZDD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HSODTIFUAFHQPKPML-NUHFFFADPSCTJSA" | "F10C8D8112D78CA1" | "CC(C)(C)C2CCC1=C(SC(=C1C#N)N)C2" | ENAMINE2019Q4 | "EN300-10306" | "InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3" | "InChIKey=QDIYAWBTKKYATE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10306" | "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 | 600 |
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