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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"221B2B05FF96F925_CB74EFAE6D73F222_1031_UN" | "221B2B05FF96F925" | "[N]2(CCOC1=CC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C18H23NO3" | 301.3846 | 7 | 0 | 3 | 40.46 | 0.3889 | 354.2414 | 0.7697 | 0.5 | 0 0 | 3 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C18H23NO3/c1-5-21-18(20)17-13(2)14(3)19(15(17)4)11-12-22-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3" | "InChIKey=FYLROLQDWZJHBC-UHFFFAOYSA-N" | "221B2B05FF96F925" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.743 | 3.377 | 35 | "ester 35" | "1E85734B24BC00D3" | "[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]([CH3:29])[C:30]([CH3:32])=O)[C:33]([CH3:35])=O>>[N:1]2([CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:... | 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!C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2<>C18H23NO3/c1-5-21-18(20)17-13(2)14(3)19(15(17)4)11-12-22-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IMLAIXAZMVDRGA-UHFFFAOYSA-N--FYLROLQDWZJHBC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DHEKPHDNAP-FYLROLQDWZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JUHUJRPZPWTBJPPFS-NUHFFFADPSCTJSA" | "12BB1AE3B432DD05" | "NCCOC1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-16223" | "InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2" | "InChIKey=IMLAIXAZMVDRGA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-16223" | "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 | 101 |
"92588EBFD642E60D_8D20AF6C970B01BE_1031_UN" | "92588EBFD642E60D" | "[N]2(CCOC1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C19H23NO3" | 313.3956 | 7 | 0 | 3 | 40.46 | 0.4211 | 394.076 | 0.7715 | 0.5 | 0 0 | 3 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C19H23NO3/c1-3-22-19(21)18-14(2)20(17-11-7-10-16(17)18)12-13-23-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3" | "InChIKey=IILQNJNRPSELLR-UHFFFAOYSA-N" | "92588EBFD642E60D" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.551 | 3.417 | 35 | "ester 35" | "53236426771D9B4B" | "[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]2[CH2:29][CH2:30][CH2:31][C:32]2=O)[C:34]([CH3:36])=O>>[N:1]2([CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[C:32]3=[C:28]([C:27](=[C:34]2[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26]... | 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!C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2<>C19H23NO3/c1-3-22-19(21)18-14(2)20(17-11-7-10-16(17)18)12-13-23-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IMLAIXAZMVDRGA-UHFFFAOYSA-N--IILQNJNRPSELLR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WSPXKOMKQC-IILQNJNRPS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OFVBWBFAUAVDJWABJ-NUHFFFADPSCTJSA" | "12BB1AE3B432DD05" | "NCCOC1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-16223" | "InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2" | "InChIKey=IMLAIXAZMVDRGA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-16223" | "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 | 102 |
"E4252A10B5F807FF_0D69A75862D94C3A_1031_UN" | "E4252A10B5F807FF" | "[N]3(CCCN2C(=O)NC1(CCCC1)C2=O)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H29N3O4" | 375.4668 | 7 | 1 | 4 | 80.64 | 0.65 | 602.0342 | 0.7188 | 0 | 0 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C20H29N3O4/c1-5-27-17(24)16-13(2)14(3)22(15(16)4)11-8-12-23-18(25)20(21-19(23)26)9-6-7-10-20/h5-12H2,1-4H3,(H,21,26)" | "InChIKey=VWHQGTGAVHKDRT-UHFFFAOYSA-N" | "E4252A10B5F807FF" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2 | 2.208 | 83 | "acylurea 35 ester 35 unfavorable_heavy_atom_count 13.3333" | "8A47E6F21252878B" | "[NH2:1][CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15])... | 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!C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)<>C20H29N3O4/c1-5-27-17(24)16-13(2)14(3)22(15(16)4)11-8-12-23-18(25)20(21-19(23)26)9-6-7-10-20/h5-12H2,1-4H3,(H,21,26)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MMXVHUNQNUFIDW-UHFFFAOYSA-N--VWHQGTGAVHKDRT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KQDFNCACHH-VWHQGTGAVH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LNVWHGKWFPOROXXFB-NUHFFFADPSCTJSA" | "D4A65215BB98631D" | "NCCCN2C(=O)NC1(CCCC1)C2=O" | ENAMINE2019Q4 | "EN300-22478" | "InChI=1S/C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)" | "InChIKey=MMXVHUNQNUFIDW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-22478" | "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 | 103 |
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"FCF0B6E362DAE4F3_B5B33BF08D792A87_1031_UN" | "FCF0B6E362DAE4F3" | "[N]2(CCNC(=O)C1=CC=C(C=C1)Br)C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H23BrN2O3" | 407.3063 | 7 | 1 | 3 | 60.33 | 0.3684 | 465.5856 | 0.7488 | 0.5 | 0 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H23BrN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)" | "InChIKey=DFZAAJSRLLQRDH-UHFFFAOYSA-N" | "FCF0B6E362DAE4F3" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.031 | 3.556 | 69 | "ester 35 bromine 34" | "98A4AC6C9199C6C0" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13].[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>>[N:1]2([CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[C:33](=[C:31]([C:30](=[C:36]2[CH3... | 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!C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C19H23BrN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NAZZZOYVGVVJEB-UHFFFAOYSA-N--DFZAAJSRLLQRDH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WQFSOIRICI-DFZAAJSRLL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VIDJZJSAGHDHEFWEM-NUHFFFADPSCTJSA" | "6C7CCEBD543805A0" | "NCCNC(=O)C1=CC=C(C=C1)Br" | ENAMINE2019Q4 | "EN300-52047" | "InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)" | "InChIKey=NAZZZOYVGVVJEB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-52047" | "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 | 159 |
"ADF8AA4C0EBF2111_F3E77B327701D91B_1031_UN" | "ADF8AA4C0EBF2111" | "[N]2(CCNC(=O)C1=CC=C(C=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H23BrN2O3" | 419.3173 | 7 | 1 | 3 | 60.33 | 0.4 | 507.2848 | 0.7358 | 0.5 | 0 0 | 4 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H23BrN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)" | "InChIKey=BIEJSBMUMSXODD-UHFFFAOYSA-N" | "ADF8AA4C0EBF2111" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.839 | 3.596 | 76 | "ester 35 unfavorable_heavy_atom_count 6.66667 bromine 34" | "502C5F54D4FF3670" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13].[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]=[C:10]([CH:11]=[CH:12]1)[Br:13])[C:35]3=[C:31]([C:30](=[C:37... | 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!C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C20H23BrN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NAZZZOYVGVVJEB-UHFFFAOYSA-N--BIEJSBMUMSXODD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CWJZKPVJYX-BIEJSBMUMS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VXNZVNHCCVTUSJFLR-NUHFFFADPSCTJSA" | "6C7CCEBD543805A0" | "NCCNC(=O)C1=CC=C(C=C1)Br" | ENAMINE2019Q4 | "EN300-52047" | "InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)" | "InChIKey=NAZZZOYVGVVJEB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-52047" | "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 | 160 |
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"CD8DFB53A4072E30_50A41C5660678CBE_1031_UN" | "CD8DFB53A4072E30" | "CCOC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)OCC" | "C16H27NO4" | 297.3936 | 9 | 0 | 4 | 49.69 | 0.6875 | 317.3988 | 0.6327 | 0 | 0 0 | 4 | 21 | "0 0 0 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C16H27NO4/c1-7-19-14(20-8-2)10-17-12(5)11(4)15(13(17)6)16(18)21-9-3/h14H,7-10H2,1-6H3" | "InChIKey=HDGJWJUJTRBPNN-UHFFFAOYSA-N" | "CD8DFB53A4072E30" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 2.656 | 2.787 | 135 | "ester 35 acetal_acyclic 100" | "977FD5E250D3A1BE" | "[CH3:1][CH2:2][O:3][CH:4]([CH2:5][NH2:6])[O:7][CH2:8][CH3:9].[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][CH2:2][O:3][CH:4]([CH2:5][N:6]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])[O:7][CH2:8][CH3:9]" | 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!C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3<>C16H27NO4/c1-7-19-14(20-8-2)10-17-12(5)11(4)15(13(17)6)16(18)21-9-3/h14H,7-10H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HJKLEAOXCZIMPI-UHFFFAOYSA-N--HDGJWJUJTRBPNN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MUERSGATYO-HDGJWJUJTR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FCRALKFNZICHGEMHQ-NUHFFFADPSCTJSA" | "896BE91BB926A399" | "CCOC(CN)OCC" | ENAMINE2019Q4 | "EN300-20378" | "InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3" | "InChIKey=HJKLEAOXCZIMPI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-20378" | "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 | 163 |
"8DE9B60A9FB1B12C_16F05C949A1F7F22_1031_UN" | "8DE9B60A9FB1B12C" | "CCOC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)OCC" | "C17H27NO4" | 309.4046 | 9 | 0 | 4 | 49.69 | 0.7059 | 356.5681 | 0.6329 | 0 | 0 0 | 4 | 22 | "0 0 0 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C17H27NO4/c1-5-20-15(21-6-2)11-18-12(4)16(17(19)22-7-3)13-9-8-10-14(13)18/h15H,5-11H2,1-4H3" | "InChIKey=CVWNKJZCZHBECO-UHFFFAOYSA-N" | "8DE9B60A9FB1B12C" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.464 | 2.827 | 135 | "ester 35 acetal_acyclic 100" | "1A4661034AF83AF5" | "[CH3:1][CH2:2][O:3][CH:4]([CH2:5][NH2:6])[O:7][CH2:8][CH3:9].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]1[CH2:32][CH2:33][CH2:34][C:35]1=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[O:7][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!C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3<>C17H27NO4/c1-5-20-15(21-6-2)11-18-12(4)16(17(19)22-7-3)13-9-8-10-14(13)18/h15H,5-11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HJKLEAOXCZIMPI-UHFFFAOYSA-N--CVWNKJZCZHBECO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZZZWGPUZGS-CVWNKJZCZH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ILYXFBDPLJZVBDQGM-NUHFFFADPSCTJSA" | "896BE91BB926A399" | "CCOC(CN)OCC" | ENAMINE2019Q4 | "EN300-20378" | "InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3" | "InChIKey=HJKLEAOXCZIMPI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-20378" | "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 | 164 |
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"983B1D73BD7E7FA3_DFAFAFADCE4357C3_1031_UN" | "983B1D73BD7E7FA3" | "COC1=CC=C(C=C1)C2=C(C(=C(O2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C#N)C5=CC=C(C=C5)OC" | "C30H28N2O5" | 496.5616 | 8 | 0 | 6 | 86.62 | 0.2667 | 827.0735 | 0.3652 | 0.5 | 0 0 | 6 | 37 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C30H28N2O5/c1-5-36-30(33)26-18(2)32(25-8-6-7-23(25)26)29-24(17-31)27(19-9-13-21(34-3)14-10-19)28(37-29)20-11-15-22(35-4)16-12-20/h9-16H,5-8H2,1-4H3" | "InChIKey=QMTJVCMNXNVKQT-UHFFFAOYSA-N" | "983B1D73BD7E7FA3" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.851 | null | 165 | "ester 35 unfavorable_heavy_atom_count 80 furan 50" | "DFB32A95697F510B" | "[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([C:11](=[C:12]([O:13]2)[NH2:14])[C:15]#[N:16])[C:17]3=[CH:18][CH:19]=[C:20]([CH:21]=[CH:22]3)[O:23][CH3:24].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH:46]([CH:47]4[CH2:48][CH2:49][CH2:50][C:51]4=O)[C:53]([CH3:55])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{12 {}}} {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!C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3<>C30H28N2O5/c1-5-36-30(33)26-18(2)32(25-8-6-7-23(25)26)29-24(17-31)27(19-9-13-21(34-3)14-10-19)28(37-29)20-11-15-22(35-4)16-12-20/h9-16... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DEQCWXNKHKLPFP-UHFFFAOYSA-N--QMTJVCMNXNVKQT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SLQRJTOBIV-QMTJVCMNXN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OFCRCNQYBKIFHOPPK-NUHFFFADPSCTJSA" | "40341A22ED7A8B78" | "COC1=CC=C(C=C1)C2=C(C(=C(O2)N)C#N)C3=CC=C(C=C3)OC" | ENAMINE2019Q4 | "EN300-02594" | "InChI=1S/C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3" | "InChIKey=DEQCWXNKHKLPFP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02594" | "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 | 200 |
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