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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"960657628FD60EB4_CD677D2396581D19_1031_UN" | "960657628FD60EB4" | "[N]3(C1=NC(=CS1)C2=CC=C(Br)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C18H17BrN2O2S2" | 437.3685 | 5 | 0 | 5 | 100.6 | 0.3333 | 511.4677 | 0.579 | 0 | 1 0 | 5 | 25 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C18H17BrN2O2S2/c1-3-23-17(22)16-10(2)21(13-6-4-5-11(13)16)18-20-12(9-24-18)14-7-8-15(19)25-14/h7-9H,3-6H2,1-2H3" | "InChIKey=LNCFCATVFNLXNI-UHFFFAOYSA-N" | "960657628FD60EB4" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.674 | null | 69 | "ester 35 bromine 34" | "C2D7A7CD13E800E1" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([Br:11])[S:12]2.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]3[CH2:25][CH2:26][CH2:27][C:28]3=O)[C:30]([CH3:32])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([Br:11])[S:12]2)[C:28]4=[C:24]([C:23](=[C:30]3[CH3:32])[C:21]([O... | 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!C7H5BrN2S2/c8-6-2-1-5(12-6)4-3-11-7(9)10-4/h1-3H,(H2,9,10)<>C18H17BrN2O2S2/c1-3-23-17(22)16-10(2)21(13-6-4-5-11(13)16)18-20-12(9-24-18)14-7-8-15(19)25-14/h7-9H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MMZHPDCFNLBMBY-UHFFFAOYSA-N--LNCFCATVFNLXNI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DDNKRVHWDY-LNCFCATVFN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CTTIXVFMHYVQIXBMO-NUHFFFADPSCTJSA" | "52FCC8ACB561C1A2" | "NC1=NC(=CS1)C2=CC=C(Br)S2" | ENAMINE2019Q4 | "EN300-02233" | "InChI=1S/C7H5BrN2S2/c8-6-2-1-5(12-6)4-3-11-7(9)10-4/h1-3H,(H2,9,10)" | "InChIKey=MMZHPDCFNLBMBY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02233" | "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 | 398 |
"7AEA44F08E42E5EE_7F421DE714564C64_1031_UN" | "7AEA44F08E42E5EE" | "CC1=NSC(=C1C(=O)O)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H18N2O4S" | 322.3782 | 5 | 1 | 6 | 109.66 | 0.4 | 447.2584 | 0.8274 | 0 | 1 1 | 6 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C15H18N2O4S/c1-6-21-15(20)11-7(2)9(4)17(10(11)5)13-12(14(18)19)8(3)16-22-13/h6H2,1-5H3,(H,18,19)" | "InChIKey=SGVPXEFNICHFQN-UHFFFAOYSA-N" | "7AEA44F08E42E5EE" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.229 | null | 70 | "ester 70" | "152D280C11A70F71" | "[CH3:1][C:2]1=[N:3][S:4][C:5](=[C:6]1[C:7](=[O:8])[OH:9])[NH2:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][C:2]1=[N:3][S:4][C:5](=[C:6]1[C:7](=[O:8])[OH:9])[N:10]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[C... | 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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)<>C15H18N2O4S/c1-6-21-15(20)11-7(2)9(4)17(10(11)5)13-12(14(18)19)8(3)16-22-13/h6H2,1-5H3,(H,18,19)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AQBUEVXOULPURO-UHFFFAOYSA-N--SGVPXEFNICHFQN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IXLIMXDWJI-SGVPXEFNIC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NUJIISUEUNNEDXOAG-NUHFFFADPSCTJSA" | "A68DE8AACD176343" | "CC1=NSC(=C1C(=O)O)N" | ENAMINE2019Q4 | "EN300-14305" | "InChI=1S/C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)" | "InChIKey=AQBUEVXOULPURO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14305" | "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 | 399 |
"825D73A4D9D95520_39165D25EE2EBFF8_1031_UN" | "825D73A4D9D95520" | "CC1=NSC(=C1C(=O)O)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C16H18N2O4S" | 334.3892 | 5 | 1 | 6 | 109.66 | 0.4375 | 488.7007 | 0.8208 | 0 | 1 1 | 6 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C16H18N2O4S/c1-4-22-16(21)13-9(3)18(11-7-5-6-10(11)13)14-12(15(19)20)8(2)17-23-14/h4-7H2,1-3H3,(H,19,20)" | "InChIKey=WXDCPCQGIHXQTE-UHFFFAOYSA-N" | "825D73A4D9D95520" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.037 | null | 70 | "ester 70" | "7B5974D8BB382B71" | "[CH3:1][C:2]1=[N:3][S:4][C:5](=[C:6]1[C:7](=[O:8])[OH:9])[NH2:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][C:2]1=[N:3][S:4][C:5](=[C:6]1[C:7](=[O:8])[OH:9])[N:10]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:... | 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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)<>C16H18N2O4S/c1-4-22-16(21)13-9(3)18(11-7-5-6-10(11)13)14-12(15(19)20)8(2)17-23-14/h4-7H2,1-3H3,(H,19,20)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AQBUEVXOULPURO-UHFFFAOYSA-N--WXDCPCQGIHXQTE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RRSSDJPAZO-WXDCPCQGIH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PXWJVVGEIMMJPRUJF-NUHFFFADPSCTJSA" | "A68DE8AACD176343" | "CC1=NSC(=C1C(=O)O)N" | ENAMINE2019Q4 | "EN300-14305" | "InChI=1S/C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)" | "InChIKey=AQBUEVXOULPURO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14305" | "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 | 400 |
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