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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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"337DCB47733ED053_7E72F28914D0422E_1031_UN" | "337DCB47733ED053" | "CC1=N[N](C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=C(C=C4)C" | "C22H25N3O2" | 363.4584 | 5 | 0 | 3 | 49.05 | 0.3636 | 533.6509 | 0.6976 | 0.3333 | 1 0 | 3 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H25N3O2/c1-5-27-22(26)21-16(4)24(19-8-6-7-18(19)21)20-13-15(3)23-25(20)17-11-9-14(2)10-12-17/h9-13H,5-8H2,1-4H3" | "InChIKey=UQQDTKUFUNRVNC-UHFFFAOYSA-N" | "337DCB47733ED053" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.604 | 4.874 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "3112C80FE55BC512" | "[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14].[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>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:31]([O:30][CH2:29][CH3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{5 {}}} {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/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H25N3O2/c1-5-27-22(26)21-16(4)24(19-8-6-7-18(19)21)20-13-15(3)23-25(20)17-11-9-14(2)10-12-17/h9-13H,5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-WQUNBEPKWJLYJD-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UQQDTKUFUNRVNC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SCPJCRJABX-UQQDTKUFUN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IOFROZYFQVSPIZOYU-NUHFFFADPSCTJSA" | "E1E9470637E99E95" | "CC1=N[N](C(=C1)N)C2=CC=C(C=C2)C" | ENAMINE2019Q4 | "EN300-02445" | "InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3" | "InChIKey=WQUNBEPKWJLYJD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02445" | "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 | 298 |
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"E38D4255142C7823_10F9331CC2EE9D9B_1031_UN" | "E38D4255142C7823" | "[N]3(C2=NC=C(CC1=CC=C(C=C1)Br)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H21BrN2O2S" | 445.3731 | 6 | 0 | 4 | 72.36 | 0.3333 | 528.311 | 0.5446 | 0.3333 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H21BrN2O2S/c1-3-26-20(25)19-13(2)24(18-6-4-5-17(18)19)21-23-12-16(27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3" | "InChIKey=OMQMIOQADADHOB-UHFFFAOYSA-N" | "E38D4255142C7823" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.14 | null | 82 | "ester 35 unfavorable_heavy_atom_count 13.3333 bromine 34" | "AFC76F6DD56CDBBB" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2)[C:34]4=[C:30]... | 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/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H21BrN2O2S/c1-3-26-20(25)19-13(2)24(18-6-4-5-17(18)19)21-23-12-16(27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-HGWLTZOMQZIUBW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--OMQMIOQADADHOB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LIVGFOKKHM-OMQMIOQADA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FENPCPSZCGGQGXMGE-NUHFFFADPSCTJSA" | "8F628693E1D74120" | "NC2=NC=C(CC1=CC=C(C=C1)Br)S2" | ENAMINE2019Q4 | "EN300-02544" | "InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)" | "InChIKey=HGWLTZOMQZIUBW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02544" | "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 | 300 |
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