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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"CFFC73DE926AAC47_07F647E46F839BD4_1031_UN" | "CFFC73DE926AAC47" | "CC1=CSC(=N1)CC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C17H22N2O2S" | 318.433 | 6 | 0 | 4 | 72.36 | 0.5294 | 406.1202 | 0.7359 | 0 | 1 0 | 4 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C17H22N2O2S/c1-4-21-17(20)16-12(3)19(14-7-5-6-13(14)16)9-8-15-18-11(2)10-22-15/h10H,4-9H2,1-3H3" | "InChIKey=SZHSHXRGYRTVKF-UHFFFAOYSA-N" | "CFFC73DE926AAC47" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.447 | null | 35 | "ester 35" | "301D40B296AD86B7" | "[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][CH2:8][NH2:9].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][CH2:8][N:9]2[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28... | 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!C6H10N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2-3,7H2,1H3<>C17H22N2O2S/c1-4-21-17(20)16-12(3)19(14-7-5-6-13(14)16)9-8-15-18-11(2)10-22-15/h10H,4-9H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LMFUPQCACBHAFD-UHFFFAOYSA-N--SZHSHXRGYRTVKF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YLMXQLTVHC-SZHSHXRGYR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VXNZXSWZWNMPOIPNV-NUHFFFADPSCTJSA" | "986DF26B4CBA476F" | "CC1=CSC(=N1)CCN" | ENAMINE2019Q4 | "EN300-30778" | "InChI=1S/C6H10N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2-3,7H2,1H3" | "InChIKey=LMFUPQCACBHAFD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-30778" | "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" | 2 | plus | 188 |
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"8C5F40583CD9F231_CD52CE2924E8D880_1031_UN" | "8C5F40583CD9F231" | "[N]2(CC[S](=O)(=O)C1=CC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C18H23NO4S" | 349.444 | 7 | 0 | 4 | 73.75 | 0.3889 | 521.6271 | 0.7567 | 0.5 | 0 0 | 4 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C18H23NO4S/c1-5-23-18(20)17-13(2)14(3)19(15(17)4)11-12-24(21,22)16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3" | "InChIKey=YWDARPRFLGTOHT-UHFFFAOYSA-N" | "8C5F40583CD9F231" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.284 | 2.638 | 35 | "ester 35" | "ABD89D32BAB679C4" | "[NH2:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]1.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]2([CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]1)[C:32](=[C:30]([C:29](=[C:35]2[CH3:37])[C:27](... | 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!C8H11NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7,9H2<>C18H23NO4S/c1-5-23-18(20)17-13(2)14(3)19(15(17)4)11-12-24(21,22)16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HEKKXNNVIAECAN-UHFFFAOYSA-N--YWDARPRFLGTOHT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RTWYBNUHIZ-YWDARPRFLG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HBAMXRQHYSIGDEAYO-NUHFFFADPSCTJSA" | "149D3B64FDA9F7A7" | "NCC[S](=O)(=O)C1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-42155" | "InChI=1S/C8H11NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7,9H2" | "InChIKey=HEKKXNNVIAECAN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42155" | "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" | 2 | plus | 211 |
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"52B5256E660E9D8F_D210807B86DAE02C_1031_UN" | "52B5256E660E9D8F" | "[N]2(CCNC(=O)C1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H24N2O3" | 340.4212 | 7 | 1 | 3 | 60.33 | 0.4 | 475.5617 | 0.8316 | 0.5 | 0 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24N2O3/c1-3-25-20(24)18-14(2)22(17-11-7-10-16(17)18)13-12-21-19(23)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,23)" | "InChIKey=HXOVIOXZLAIWSG-UHFFFAOYSA-N" | "52B5256E660E9D8F" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.041 | 2.8 | 35 | "ester 35" | "EEF5954E958FB667" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[N:1]2([CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]1)[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28... | 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!C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)<>C20H24N2O3/c1-3-25-20(24)18-14(2)22(17-11-7-10-16(17)18)13-12-21-19(23)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,23)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NHWKHNPRDPAXLM-UHFFFAOYSA-N--HXOVIOXZLAIWSG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DXFZPFHRLS-HXOVIOXZLA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FTGJXRLYNDMDJIGUG-NUHFFFADPSCTJSA" | "4D8B35F4A5E33C97" | "NCCNC(=O)C1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-28761" | "InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)" | "InChIKey=NHWKHNPRDPAXLM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28761" | "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" | 2 | plus | 222 |
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"1CD66AD8DF810079_0C3BBD7C964CBB61_1031_UN" | "1CD66AD8DF810079" | "CC(C)(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3=CC=C(C=C3)Br" | "C21H26BrNO2" | 404.3459 | 6 | 0 | 2 | 31.23 | 0.4762 | 472.5165 | 0.6871 | 0.5 | 0 0 | 2 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H26BrNO2/c1-5-25-20(24)19-14(2)23(18-8-6-7-17(18)19)13-21(3,4)15-9-11-16(22)12-10-15/h9-12H,5-8,13H2,1-4H3" | "InChIKey=VRRZUXMORASZIT-UHFFFAOYSA-N" | "1CD66AD8DF810079" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.984 | 5.901 | 69 | "ester 35 bromine 34" | "6B2ED19A529D7727" | "[CH3:1][C:2]([CH3:3])([CH2:4][NH2:5])[C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[Br:12].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]2[CH2:34][CH2:35][CH2:36][C:37]2=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]([CH3:3])([CH2:4][N:5]1[C:37]2=[C:33]([C:32](=[C:39]1[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H14BrN/c1-10(2,7-12)8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H26BrNO2/c1-5-25-20(24)19-14(2)23(18-8-6-7-17(18)19)13-21(3,4)15-9-11-16(22)12-10-15/h9-12H,5-8,13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-VDIBQWNRSYUNMV-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--VRRZUXMORASZIT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZOJNMTSXNK-VRRZUXMORA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NHENOOOTNUIZDWHTG-NUHFFFADPSCTJSA" | "93A008F3B57567DA" | "CC(C)(CN)C1=CC=C(C=C1)Br" | ENAMINE2019Q4 | "EN300-41206" | "InChI=1S/C10H14BrN/c1-10(2,7-12)8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3" | "InChIKey=VDIBQWNRSYUNMV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41206" | "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" | 2 | plus | 244 |
"441C33A13C213F40_8F6C4A012C108A11_1031_UN" | "441C33A13C213F40" | "CCN(CC)CCNC(=O)C1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C24H35N3O3" | 413.5588 | 11 | 1 | 4 | 63.57 | 0.5 | 543.8142 | 0.603 | 0.5 | 1 0 | 5 | 30 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C24H35N3O3/c1-7-26(8-2)15-14-25-23(28)21-12-10-20(11-13-21)16-27-18(5)17(4)22(19(27)6)24(29)30-9-3/h10-13H,7-9,14-16H2,1-6H3,(H,25,28)" | "InChIKey=PHWMFGYZBXETRY-UHFFFAOYSA-N" | "441C33A13C213F40" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.83 | 3.666 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "0EA85A86A8A5E921" | "[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[C:11]1=[CH:12][CH:13]=[C:14]([CH:15]=[CH:16]1)[CH2:17][NH2:18].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]([CH3:49])[C:50]([CH3:52])=O)[C:53]([CH3:55])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[C:11]1=[CH:12][... | 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!C14H23N3O/c1-3-17(4-2)10-9-16-14(18)13-7-5-12(11-15)6-8-13/h5-8H,3-4,9-11,15H2,1-2H3,(H,16,18)<>C24H35N3O3/c1-7-26(8-2)15-14-25-23(28)21-12-10-20(11-13-21)16-27-18(5)17(4)22(19(27)6)24(29)30-9-3/h10-13H,7-9,14-16H2,1-6H3,(H,25,28)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YPYPDOCJJLQRSL-UHFFFAOYSA-N--PHWMFGYZBXETRY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OJWWKUVAOS-PHWMFGYZBX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FRFIOKJKINMOJZCEJ-NUHFFFADPSCTJSA" | "56A3BF4CF551A536" | "CCN(CC)CCNC(=O)C1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-39722" | "InChI=1S/C14H23N3O/c1-3-17(4-2)10-9-16-14(18)13-7-5-12(11-15)6-8-13/h5-8H,3-4,9-11,15H2,1-2H3,(H,16,18)" | "InChIKey=YPYPDOCJJLQRSL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39722" | "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" | 2 | plus | 245 |
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"1997421D7D0A0B09_A8374632B5DC0E4E_1031_UN" | "1997421D7D0A0B09" | "[N]3(C1=NC(=CS1)CC2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H22N2O2S" | 366.477 | 6 | 0 | 4 | 72.36 | 0.3333 | 496.4027 | 0.6267 | 0.3333 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H22N2O2S/c1-3-25-20(24)19-14(2)23(18-11-7-10-17(18)19)21-22-16(13-26-21)12-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3" | "InChIKey=ZZYYKYCFRBHIOS-UHFFFAOYSA-N" | "1997421D7D0A0B09" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.041 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "363384109F9030B8" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]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]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:34]4=[C:30]([C:29](=[C:36]3... | 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/C10H10N2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H22N2O2S/c1-3-25-20(24)19-14(2)23(18-11-7-10-17(18)19)21-22-16(13-26-21)12-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-FDUDPXVHCZKIOJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ZZYYKYCFRBHIOS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JZINYPZSQO-ZZYYKYCFRB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RAIPQAHEFSJYESKIK-NUHFFFADPSCTJSA" | "37ACF3BD96E5D2F5" | "NC1=NC(=CS1)CC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-39933" | "InChI=1S/C10H10N2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)" | "InChIKey=FDUDPXVHCZKIOJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39933" | "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" | 2 | plus | 256 |
"03F69658EB4CCB1A_6E3FD5D961904B7A_1031_UN" | "03F69658EB4CCB1A" | "CCOC(=O)N1CCC(CC1)NC(=O)CCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C22H35N3O5" | 421.5356 | 10 | 1 | 5 | 89.87 | 0.6818 | 591.3221 | 0.6266 | 0 | 0 0 | 6 | 30 | "0 0 0 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C22H35N3O5/c1-6-29-21(27)20-15(3)16(4)25(17(20)5)12-8-9-19(26)23-18-10-13-24(14-11-18)22(28)30-7-2/h18H,6-14H2,1-5H3,(H,23,26)" | "InChIKey=LQNSTPXFOXUDTN-UHFFFAOYSA-N" | "03F69658EB4CCB1A" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.483 | 2.151 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "D3A5F2D16E13BA9D" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][CH2:11]1)[NH:12][C:13](=[O:14])[CH2:15][CH2:16][CH2:17][NH2:18].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]([CH3:49])[C:50]([CH3:52])=O)[C:53]([CH3:55])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([CH2:10][CH2:11]1)[NH:12][C... | 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!C12H23N3O3/c1-2-18-12(17)15-8-5-10(6-9-15)14-11(16)4-3-7-13/h10H,2-9,13H2,1H3,(H,14,16)<>C22H35N3O5/c1-6-29-21(27)20-15(3)16(4)25(17(20)5)12-8-9-19(26)23-18-10-13-24(14-11-18)22(28)30-7-2/h18H,6-14H2,1-5H3,(H,23,26)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MESSCAXUBUIPRC-UHFFFAOYSA-N--LQNSTPXFOXUDTN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DAFBMMHWVM-LQNSTPXFOX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=TXRJKCLSUDOUMZYJZ-NUHFFFADPSCTJSA" | "B7F02094B8D1645D" | "CCOC(=O)N1CCC(CC1)NC(=O)CCCN" | ENAMINE2019Q4 | "EN300-39951" | "InChI=1S/C12H23N3O3/c1-2-18-12(17)15-8-5-10(6-9-15)14-11(16)4-3-7-13/h10H,2-9,13H2,1H3,(H,14,16)" | "InChIKey=MESSCAXUBUIPRC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39951" | "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" | 2 | plus | 257 |
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"36EF207664E7D5C6_F41E35DA8F8EBF48_1031_UN" | "36EF207664E7D5C6" | "[N]3(C1=NC(=CS1)CC2=CC=C(C=C2)Br)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H21BrN2O2S" | 445.3731 | 6 | 0 | 4 | 72.36 | 0.3333 | 528.311 | 0.5259 | 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)21-23-16(12-27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3" | "InChIKey=JSCBHJJFGNRANU-UHFFFAOYSA-N" | "36EF207664E7D5C6" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.839 | null | 82 | "ester 35 unfavorable_heavy_atom_count 13.3333 bromine 34" | "3380EA6C8C82298A" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Br:14].[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]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Br:14])[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)5-9-6-14-10(12)13-9/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)21-23-16(12-27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-KNYDEZFRFTWUTE-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JSCBHJJFGNRANU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ANUWUQTUGF-JSCBHJJFGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YOCFQDZLMDYUQQVEL-NUHFFFADPSCTJSA" | "6B858055ACB763F3" | "NC1=NC(=CS1)CC2=CC=C(C=C2)Br" | ENAMINE2019Q4 | "EN300-45186" | "InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-14-10(12)13-9/h1-4,6H,5H2,(H2,12,13)" | "InChIKey=KNYDEZFRFTWUTE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-45186" | "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" | 2 | plus | 284 |
"8A579C85CB8C117D_D7B496C296C42BE4_1031_UN" | "8A579C85CB8C117D" | "[N]3(C1=NC(=CS1)CC2=C(C=C(C=C2)Cl)Cl)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20Cl2N2O2S" | 423.3562 | 6 | 0 | 4 | 72.36 | 0.3 | 526.2102 | 0.5199 | 0.3333 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H20Cl2N2O2S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-16(10-27-20)8-14-6-7-15(21)9-17(14)22/h6-7,9-10H,5,8H2,1-4H3" | "InChIKey=ONYADYMDBXKXNE-UHFFFAOYSA-N" | "8A579C85CB8C117D" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.477 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "86375F9203B8123D" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[C:9]([CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl:14])[Cl:15].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[C:9]([CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl:14])[Cl:15])[C:3... | 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!C10H8Cl2N2S/c11-7-2-1-6(9(12)4-7)3-8-5-15-10(13)14-8/h1-2,4-5H,3H2,(H2,13,14)<>C20H20Cl2N2O2S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-16(10-27-20)8-14-6-7-15(21)9-17(14)22/h6-7,9-10H,5,8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PNEPXYRISUWLRT-UHFFFAOYSA-N--ONYADYMDBXKXNE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SLGSKTSYRB-ONYADYMDBX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CGDAABIEASSCIGBKY-NUHFFFADPSCTJSA" | "0E7B638F4F8504C3" | "NC1=NC(=CS1)CC2=C(C=C(C=C2)Cl)Cl" | ENAMINE2019Q4 | "EN300-44083" | "InChI=1S/C10H8Cl2N2S/c11-7-2-1-6(9(12)4-7)3-8-5-15-10(13)14-8/h1-2,4-5H,3H2,(H2,13,14)" | "InChIKey=PNEPXYRISUWLRT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-44083" | "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" | 2 | plus | 285 |
"C8F9EEB56A908E06_91E0D6006CBCD878_1031_UN" | "C8F9EEB56A908E06" | "[N]3(C1=NC(=CS1)CC2=C(C=C(C=C2)Cl)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20Cl2N2O2S" | 435.3672 | 6 | 0 | 4 | 72.36 | 0.3333 | 568.5237 | 0.5173 | 0.3333 | 1 0 | 4 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H20Cl2N2O2S/c1-3-27-20(26)19-12(2)25(18-6-4-5-16(18)19)21-24-15(11-28-21)9-13-7-8-14(22)10-17(13)23/h7-8,10-11H,3-6,9H2,1-2H3" | "InChIKey=PWVMAPOWGNCDDF-UHFFFAOYSA-N" | "C8F9EEB56A908E06" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.285 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "002616D5733B88EA" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[C:9]([CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl:14])[Cl:15].[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]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][C:8]2=[C:9]([CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl:14])[Cl:15... | 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/C10H8Cl2N2S/c11-7-2-1-6(9(12)4-7)3-8-5-15-10(13)14-8/h1-2,4-5H,3H2,(H2,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H20Cl2N2O2S/c1-3-27-20(26)19-12(2)25(18-6-4-5-16(18)19)21-24-15(11-28-21)9-13-7-8-14(22)10-17(13)23/h7-8,10-11H,3-6,9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-PNEPXYRISUWLRT-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--PWVMAPOWGNCDDF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MQCDMHMXFL-PWVMAPOWGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DICIPJPQHTUHFTYRE-NUHFFFADPSCTJSA" | "0E7B638F4F8504C3" | "NC1=NC(=CS1)CC2=C(C=C(C=C2)Cl)Cl" | ENAMINE2019Q4 | "EN300-44083" | "InChI=1S/C10H8Cl2N2S/c11-7-2-1-6(9(12)4-7)3-8-5-15-10(13)14-8/h1-2,4-5H,3H2,(H2,13,14)" | "InChIKey=PNEPXYRISUWLRT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-44083" | "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" | 2 | plus | 286 |
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