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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"38A43EED9AA4CD9E_6A0790BA1CE3D6B7_1031_UN" | "38A43EED9AA4CD9E" | "[N]3(CC1=CC=C(C=C1)NC(=O)CCCOC2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C27H32N2O4" | 448.5608 | 11 | 1 | 4 | 69.56 | 0.3333 | 613.2426 | 0.4825 | 0.6667 | 0 0 | 5 | 33 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C27H32N2O4/c1-5-32-27(31)26-19(2)20(3)29(21(26)4)18-22-13-15-23(16-14-22)28-25(30)12-9-17-33-24-10-7-6-8-11-24/h6-8,10-11,13-16H,5,9,12,17-18H2,1-4H3,(H,28,30)" | "InChIKey=SXQQKVYKFUEGIK-UHFFFAOYSA-N" | "38A43EED9AA4CD9E" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 4.895 | 4.888 | 113 | "aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 53.3333" | "369FDAC253549B16" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH2:12][CH2:13][CH2:14][O:15][C:16]2=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]2.[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>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:1... | 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!C17H20N2O2/c18-13-14-8-10-15(11-9-14)19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)<>C27H32N2O4/c1-5-32-27(31)26-19(2)20(3)29(21(26)4)18-22-13-15-23(16-14-22)28-25(30)12-9-17-33-24-10-7-6-8-11-24/h6-8,10-11,13-16H,5,9... | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LFMJREKGYGAGIA-UHFFFAOYSA-N--SXQQKVYKFUEGIK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OUUGJRGNNN-SXQQKVYKFU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CDFBKYWFOSZLQXXFP-NUHFFFADPSCTJSA" | "B3C865F7C5A2F990" | "NCC1=CC=C(C=C1)NC(=O)CCCOC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-41596" | "InChI=1S/C17H20N2O2/c18-13-14-8-10-15(11-9-14)19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)" | "InChIKey=LFMJREKGYGAGIA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41596" | "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 | 1,001 |
"99E0C09EB3011DB9_2C53D078E69B252B_1031_UN" | "99E0C09EB3011DB9" | "[N]3(CC1=CC=C(C=C1)NC(=O)CCCOC2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C28H32N2O4" | 460.5718 | 11 | 1 | 4 | 69.56 | 0.3571 | 656.7916 | 0.477 | 0.6667 | 0 0 | 5 | 34 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C28H32N2O4/c1-3-33-28(32)27-20(2)30(25-12-7-11-24(25)27)19-21-14-16-22(17-15-21)29-26(31)13-8-18-34-23-9-5-4-6-10-23/h4-6,9-10,14-17H,3,7-8,11-13,18-19H2,1-2H3,(H,29,31)" | "InChIKey=HWMPIQDPODATDZ-UHFFFAOYSA-N" | "99E0C09EB3011DB9" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 4.703 | 4.928 | 120 | "aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 60" | "3F24A28B01323CB3" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH2:12][CH2:13][CH2:14][O:15][C:16]2=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]2.[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]3[CH2:49][CH2:50][CH2:51][C:52]3=O)[C:54]([CH3:56])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:... | 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!C17H20N2O2/c18-13-14-8-10-15(11-9-14)19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)<>C28H32N2O4/c1-3-33-28(32)27-20(2)30(25-12-7-11-24(25)27)19-21-14-16-22(17-15-21)29-26(31)13-8-18-34-23-9-5-4-6-10-23/h4-6,9-... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LFMJREKGYGAGIA-UHFFFAOYSA-N--HWMPIQDPODATDZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XDNHLJMFMC-HWMPIQDPOD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IQNAUCPFVBSGJMULG-NUHFFFADPSCTJSA" | "B3C865F7C5A2F990" | "NCC1=CC=C(C=C1)NC(=O)CCCOC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-41596" | "InChI=1S/C17H20N2O2/c18-13-14-8-10-15(11-9-14)19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)" | "InChIKey=LFMJREKGYGAGIA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41596" | "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 | 1,002 |
"CF04479A86DC92F2_A0BB8748B21F326C_1031_UN" | "CF04479A86DC92F2" | "CN(C)C(C)(C)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | "C16H28N2O2" | 280.4094 | 6 | 0 | 3 | 34.47 | 0.6875 | 341.3686 | 0.7936 | 0 | 1 0 | 3 | 20 | "0 0 0 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C16H28N2O2/c1-9-20-15(19)14-11(2)12(3)18(13(14)4)10-16(5,6)17(7)8/h9-10H2,1-8H3" | "InChIKey=FLQOTDSEPWMCEZ-UHFFFAOYSA-N" | "CF04479A86DC92F2" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.746 | 2.664 | 35 | "ester 35" | "7D6610FB7F4C2F11" | "[CH3:1][N:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[CH2:7][NH2:8].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][N:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[CH2:7][N:8]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]" | 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!C6H16N2/c1-6(2,5-7)8(3)4/h5,7H2,1-4H3<>C16H28N2O2/c1-9-20-15(19)14-11(2)12(3)18(13(14)4)10-16(5,6)17(7)8/h9-10H2,1-8H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PKZCRWFNSBIBEW-UHFFFAOYSA-N--FLQOTDSEPWMCEZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GDEKOOFKKF-FLQOTDSEPW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MQENNDDALYCEKJBIR-NUHFFFADPSCTJSA" | "797472056B5E1D4B" | "CN(C)C(C)(C)CN" | ENAMINE2019Q4 | "EN300-22519" | "InChI=1S/C6H16N2/c1-6(2,5-7)8(3)4/h5,7H2,1-4H3" | "InChIKey=PKZCRWFNSBIBEW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-22519" | "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 | 1,003 |
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"FAE921553A0D64E9_2C837E04EF3BF9F0_1031_UN" | "FAE921553A0D64E9" | "[N]3(CC1=CN=C(C=C1)N2CCCCC2CCO)C(=C(C(=C3C)C(OCC)=O)C)C" | "C23H33N3O3" | 399.532 | 8 | 1 | 5 | 67.59 | 0.5652 | 531.4974 | 0.7249 | 0 | 2 0 | 5 | 29 | "1 0 1 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C23H33N3O3/c1-5-29-23(28)22-16(2)17(3)26(18(22)4)15-19-9-10-21(24-14-19)25-12-7-6-8-20(25)11-13-27/h9-10,14,20,27H,5-8,11-13,15H2,1-4H3" | "InChIKey=LMVWAEBNEDDZJP-UHFFFAOYSA-N" | "FAE921553A0D64E9" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.961 | 3.316 | 112 | "plus 50 ester 35 unfavorable_heavy_atom_count 26.6667" | "B2A2795D36426046" | "[NH2:1][CH2:2][C:3]1=[CH:4][N:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH:14]2[CH2:15][CH2:16][OH:17].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][N:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][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!C13H21N3O/c14-9-11-4-5-13(15-10-11)16-7-2-1-3-12(16)6-8-17/h4-5,10,12,17H,1-3,6-9,14H2<>C23H33N3O3/c1-5-29-23(28)22-16(2)17(3)26(18(22)4)15-19-9-10-21(24-14-19)25-12-7-6-8-20(25)11-13-27/h9-10,14,20,27H,5-8,11-13,15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FBNWJFRXSWNVFP-UHFFFAOYSA-N--LMVWAEBNEDDZJP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YFHOFPNIRM-LMVWAEBNED-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JKXGTWWBPHVIKQOPF-NUHFFFADPSCTJSA" | "F54C8B49367AD6D7" | "NCC1=CN=C(C=C1)N2CCCCC2CCO" | ENAMINE2019Q4 | "EN300-43349" | "InChI=1S/C13H21N3O/c14-9-11-4-5-13(15-10-11)16-7-2-1-3-12(16)6-8-17/h4-5,10,12,17H,1-3,6-9,14H2" | "InChIKey=FBNWJFRXSWNVFP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43349" | "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 | 1,075 |
"E24F2D3F894AE027_6AD73EC615430A6C_1031_UN" | "E24F2D3F894AE027" | "[N]3(CC1=CN=C(C=C1)N2CCCCC2CCO)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C24H33N3O3" | 411.543 | 8 | 1 | 5 | 67.59 | 0.5833 | 573.8994 | 0.7125 | 0 | 2 0 | 5 | 30 | "1 0 1 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C24H33N3O3/c1-3-30-24(29)23-17(2)27(21-9-6-8-20(21)23)16-18-10-11-22(25-15-18)26-13-5-4-7-19(26)12-14-28/h10-11,15,19,28H,3-9,12-14,16H2,1-2H3" | "InChIKey=XBLQCKARBFNUTL-UHFFFAOYSA-N" | "E24F2D3F894AE027" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.769 | 3.356 | 118 | "plus 50 ester 35 unfavorable_heavy_atom_count 33.3333" | "5C92C9720FAD9447" | "[NH2:1][CH2:2][C:3]1=[CH:4][N:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH:14]2[CH2:15][CH2:16][OH:17].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]3[CH2:46][CH2:47][CH2:48][C:49]3=O)[C:51]([CH3:53])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][N:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2... | 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!C13H21N3O/c14-9-11-4-5-13(15-10-11)16-7-2-1-3-12(16)6-8-17/h4-5,10,12,17H,1-3,6-9,14H2<>C24H33N3O3/c1-3-30-24(29)23-17(2)27(21-9-6-8-20(21)23)16-18-10-11-22(25-15-18)26-13-5-4-7-19(26)12-14-28/h10-11,15,19,28H,3-9,12-14,16H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FBNWJFRXSWNVFP-UHFFFAOYSA-N--XBLQCKARBFNUTL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KFRHXTJPOI-XBLQCKARBF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DWGCFNIBQXAXQXOUF-NUHFFFADPSCTJSA" | "F54C8B49367AD6D7" | "NCC1=CN=C(C=C1)N2CCCCC2CCO" | ENAMINE2019Q4 | "EN300-43349" | "InChI=1S/C13H21N3O/c14-9-11-4-5-13(15-10-11)16-7-2-1-3-12(16)6-8-17/h4-5,10,12,17H,1-3,6-9,14H2" | "InChIKey=FBNWJFRXSWNVFP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43349" | "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 | 1,076 |
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"467091FDE9737955_67BAD3EDE0540005_1031_UN" | "467091FDE9737955" | "CN1CCN(CC1)C2=NC=CC(=C2)C[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H30N4O2" | 370.4936 | 6 | 0 | 5 | 50.6 | 0.5238 | 494.5733 | 0.771 | 0 | 3 0 | 5 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C21H30N4O2/c1-6-27-21(26)20-15(2)16(3)25(17(20)4)14-18-7-8-22-19(13-18)24-11-9-23(5)10-12-24/h7-8,13H,6,9-12,14H2,1-5H3" | "InChIKey=ONEDVSALUKVLQF-UHFFFAOYSA-N" | "467091FDE9737955" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.054 | 2.136 | 148 | "plus 100 ester 35 unfavorable_heavy_atom_count 13.3333" | "D6B7E02C6565E55C" | "[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[C:8]2=[N:9][CH:10]=[CH:11][C:12](=[CH:13]2)[CH2:14][NH2:15].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]([CH3:41])[C:42]([CH3:44])=O)[C:45]([CH3:47])=O>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[C:8]2=[N:9][CH:10]=[CH:11][C:12](=[CH:13]2)[CH2:14][N:15]3... | 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!C11H18N4/c1-14-4-6-15(7-5-14)11-8-10(9-12)2-3-13-11/h2-3,8H,4-7,9,12H2,1H3<>C21H30N4O2/c1-6-27-21(26)20-15(2)16(3)25(17(20)4)14-18-7-8-22-19(13-18)24-11-9-23(5)10-12-24/h7-8,13H,6,9-12,14H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DARIODHSSYWTII-UHFFFAOYSA-N--ONEDVSALUKVLQF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SCDPEQKRIL-ONEDVSALUK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NBNASQHTSPIKGXNRY-NUHFFFADPSCTJSA" | "BE7526A039152F22" | "CN1CCN(CC1)C2=NC=CC(=C2)CN" | ENAMINE2019Q4 | "EN300-41808" | "InChI=1S/C11H18N4/c1-14-4-6-15(7-5-14)11-8-10(9-12)2-3-13-11/h2-3,8H,4-7,9,12H2,1H3" | "InChIKey=DARIODHSSYWTII-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41808" | "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 | 1,099 |
"896A4546AD15B802_21EE932F1A2CF399_1031_UN" | "896A4546AD15B802" | "CN1CCN(CC1)C2=NC=CC(=C2)C[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H30N4O2" | 382.5046 | 6 | 0 | 5 | 50.6 | 0.5455 | 536.6298 | 0.7579 | 0 | 3 0 | 5 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C22H30N4O2/c1-4-28-22(27)21-16(2)26(19-7-5-6-18(19)21)15-17-8-9-23-20(14-17)25-12-10-24(3)11-13-25/h8-9,14H,4-7,10-13,15H2,1-3H3" | "InChIKey=AARYMWGVNKFWSW-UHFFFAOYSA-N" | "896A4546AD15B802" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.862 | 2.176 | 155 | "plus 100 ester 35 unfavorable_heavy_atom_count 20" | "66743344800F073A" | "[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[C:8]2=[N:9][CH:10]=[CH:11][C:12](=[CH:13]2)[CH2:14][NH2:15].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]3[CH2:41][CH2:42][CH2:43][C:44]3=O)[C:46]([CH3:48])=O>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[C:8]2=[N:9][CH:10]=[CH:11][C:12](=[CH:13]2)[CH2:14][... | 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!C11H18N4/c1-14-4-6-15(7-5-14)11-8-10(9-12)2-3-13-11/h2-3,8H,4-7,9,12H2,1H3<>C22H30N4O2/c1-4-28-22(27)21-16(2)26(19-7-5-6-18(19)21)15-17-8-9-23-20(14-17)25-12-10-24(3)11-13-25/h8-9,14H,4-7,10-13,15H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DARIODHSSYWTII-UHFFFAOYSA-N--AARYMWGVNKFWSW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XWAKHVRNIQ-AARYMWGVNK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AMHJHQXCNMWOHSJBC-NUHFFFADPSCTJSA" | "BE7526A039152F22" | "CN1CCN(CC1)C2=NC=CC(=C2)CN" | ENAMINE2019Q4 | "EN300-41808" | "InChI=1S/C11H18N4/c1-14-4-6-15(7-5-14)11-8-10(9-12)2-3-13-11/h2-3,8H,4-7,9,12H2,1H3" | "InChIKey=DARIODHSSYWTII-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41808" | "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 | 1,100 |
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