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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"F80E64693A793479_2A66E7AA7BDE07A8_1031_UN" | "F80E64693A793479" | "[N]4(C3=NC2=C(C=C1OCCOC1=C2)S3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C19H20N2O4S" | 372.438 | 4 | 0 | 6 | 90.82 | 0.3684 | 535.6685 | 0.6667 | 0.3333 | 1 0 | 6 | 26 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C19H20N2O4S/c1-5-23-18(22)17-10(2)11(3)21(12(17)4)19-20-13-8-14-15(9-16(13)26-19)25-7-6-24-14/h8-9H,5-7H2,1-4H3" | "InChIKey=AYKLLIZCDWFJNE-UHFFFAOYSA-N" | "F80E64693A793479" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.111 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "B4F45EF01E58DEB5" | "[NH2:1][C:2]3=[N:3][C:4]2=[C:5]([CH:6]=[C:7]1[O:8][CH2:9][CH2:10][O:11][C:12]1=[CH:13]2)[S:14]3.[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]([CH3:30])[C:31]([CH3:33])=O)[C:34]([CH3:36])=O>>[N:1]4([C:2]3=[N:3][C:4]2=[C:5]([CH:6]=[C:7]1[O:8][CH2:9][CH2:10][O:11][C:12]1=[CH:13]2)[S:14]3)[C:31](=[C:29]([C:28](=[C:... | 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!C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)<>C19H20N2O4S/c1-5-23-18(22)17-10(2)11(3)21(12(17)4)19-20-13-8-14-15(9-16(13)26-19)25-7-6-24-14/h8-9H,5-7H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IURPFIBKOPUBIT-UHFFFAOYSA-N--AYKLLIZCDWFJNE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RFUHRYACDA-AYKLLIZCDW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WFGJKIGIXWMUBYWLQ-NUHFFFADPSCTJSA" | "F3A912E7A29F288F" | "NC3=NC2=C(C=C1OCCOC1=C2)S3" | ENAMINE2019Q4 | "EN300-12446" | "InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)" | "InChIKey=IURPFIBKOPUBIT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-12446" | "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 | 803 |
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"13A75BC031BD21B5_A52E8E4638DBD01B_1031_UN" | "13A75BC031BD21B5" | "COC1=CC(=C(C=C1)OC)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H25NO4" | 331.4108 | 7 | 0 | 4 | 49.69 | 0.4211 | 416.171 | 0.7659 | 0.5 | 0 0 | 4 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H25NO4/c1-7-24-19(21)18-12(2)13(3)20(14(18)4)11-15-10-16(22-5)8-9-17(15)23-6/h8-10H,7,11H2,1-6H3" | "InChIKey=QKJWXRZTRBKSOH-UHFFFAOYSA-N" | "13A75BC031BD21B5" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.556 | 3.524 | 35 | "ester 35" | "04C0738CB74326E2" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[O:9][CH3:10])[CH2:11][NH2:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[O:9][CH3:10])[CH2:11][N:12]2[C:34](=[C:32]([C:31](=[C:37]2[CH3:39])[C:29]([O:28]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 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!C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3<>C19H25NO4/c1-7-24-19(21)18-12(2)13(3)20(14(18)4)11-15-10-16(22-5)8-9-17(15)23-6/h8-10H,7,11H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UWMCHDDHXMFKMA-UHFFFAOYSA-N--QKJWXRZTRBKSOH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OTGIFRMTMM-QKJWXRZTRB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ORHRCWDGNOBIIYIKI-NUHFFFADPSCTJSA" | "7CE17B0BE19AFF3C" | "COC1=CC(=C(C=C1)OC)CN" | ENAMINE2019Q4 | "EN300-28975" | "InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3" | "InChIKey=UWMCHDDHXMFKMA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28975" | "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 | 899 |
"67AA0373F9F04D62_E37ACE84C2A32387_1031_UN" | "67AA0373F9F04D62" | "COC1=CC(=C(C=C1)OC)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H25NO4" | 343.4218 | 7 | 0 | 4 | 49.69 | 0.45 | 456.9771 | 0.7605 | 0.5 | 0 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H25NO4/c1-5-25-20(22)19-13(2)21(17-8-6-7-16(17)19)12-14-11-15(23-3)9-10-18(14)24-4/h9-11H,5-8,12H2,1-4H3" | "InChIKey=CIWLMDGDHFZYCN-UHFFFAOYSA-N" | "67AA0373F9F04D62" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.364 | 3.564 | 35 | "ester 35" | "585D90C662877287" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[O:9][CH3:10])[CH2:11][NH2:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]2[CH2:33][CH2:34][CH2:35][C:36]2=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[O:9][CH3:10])[CH2:11][N:12]2[C:36]3=[C:32]([C:31](=[C:38]2[CH3:40])[C:29](... | 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!C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3<>C20H25NO4/c1-5-25-20(22)19-13(2)21(17-8-6-7-16(17)19)12-14-11-15(23-3)9-10-18(14)24-4/h9-11H,5-8,12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UWMCHDDHXMFKMA-UHFFFAOYSA-N--CIWLMDGDHFZYCN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FLSXNGVIGS-CIWLMDGDHF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OODYYTGSQWMYFRORK-NUHFFFADPSCTJSA" | "7CE17B0BE19AFF3C" | "COC1=CC(=C(C=C1)OC)CN" | ENAMINE2019Q4 | "EN300-28975" | "InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3" | "InChIKey=UWMCHDDHXMFKMA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28975" | "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 | 900 |
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