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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"C20520B5BD3E3373_A75A30745034E97A_1031_UN" | "C20520B5BD3E3373" | "[N]3(CC1=CC=C(C=C1)N2C(CCC2)=O)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H26N2O3" | 366.459 | 6 | 0 | 3 | 51.54 | 0.4545 | 557.7611 | 0.7754 | 0.5 | 0 0 | 3 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C22H26N2O3/c1-3-27-22(26)21-15(2)24(19-7-4-6-18(19)21)14-16-9-11-17(12-10-16)23-13-5-8-20(23)25/h9-12H,3-8,13-14H2,1-2H3" | "InChIKey=ORCQGHUXRXCWDL-UHFFFAOYSA-N" | "C20520B5BD3E3373" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.908 | 3.142 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "46A0E23E54911F38" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[C:10]([CH2:11][CH2:12][CH2:13]2)=[O:14].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]3[CH2:36][CH2:37][CH2:38][C:39]3=O)[C:41]([CH3:43])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[N:9]2[C:10]([CH2:11][CH2:12][CH2:13]2)=[O:14])[C:39]4=... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H14N2O/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7-8,12H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H26N2O3/c1-3-27-22(26)21-15(2)24(19-7-4-6-18(19)21)14-16-9-11-17(12-10-16)23-13-5-8-20(23)25/h9-12H,3-8,13-14H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-FCNVJAXZFYYOMX-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ORCQGHUXRXCWDL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OGEGNXBGKQ-ORCQGHUXRX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UMKGQDRRMFFPSDJKH-NUHFFFADPSCTJSA" | "38C185FB730D35C1" | "NCC1=CC=C(C=C1)N2C(CCC2)=O" | ENAMINE2019Q4 | "EN300-31343" | "InChI=1S/C11H14N2O/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7-8,12H2" | "InChIKey=FCNVJAXZFYYOMX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31343" | "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 | 88 |
"F5AA94F3A6F4B6F0_8A3036FB0473536A_1031_UN" | "F5AA94F3A6F4B6F0" | "[N]2(CCOC1=CC=C(C=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C18H22FNO3" | 319.3751 | 7 | 0 | 4 | 40.46 | 0.3889 | 384.463 | 0.7657 | 0.5 | 0 0 | 4 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C18H22FNO3/c1-5-22-18(21)17-12(2)13(3)20(14(17)4)10-11-23-16-8-6-15(19)7-9-16/h6-9H,5,10-11H2,1-4H3" | "InChIKey=GIGBGHSTSLZDOT-UHFFFAOYSA-N" | "F5AA94F3A6F4B6F0" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.904 | 3.479 | 35 | "ester 35" | "C2CA3E3893347D15" | "[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[F:11].[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]=[C:8]([CH:9]=[CH:10]1)[F:11])[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[C:25]([O:24][CH2:23][CH3:22]... | 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!C8H10FNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2<>C18H22FNO3/c1-5-22-18(21)17-12(2)13(3)20(14(17)4)10-11-23-16-8-6-15(19)7-9-16/h6-9H,5,10-11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HTMIRIIZZGJJBK-UHFFFAOYSA-N--GIGBGHSTSLZDOT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SSJVRDHVOD-GIGBGHSTSL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZHFUHCSRAFXWPDAIJ-NUHFFFADPSCTJSA" | "53FFC3B6DD327C4D" | "NCCOC1=CC=C(C=C1)F" | ENAMINE2019Q4 | "EN300-32047" | "InChI=1S/C8H10FNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2" | "InChIKey=HTMIRIIZZGJJBK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-32047" | "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 | 89 |
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"C7D8506D6E4B95B9_DEBAD0C9BDD0A452_1031_UN" | "C7D8506D6E4B95B9" | "[N]3(CCC1=C[N]2C(=N1)C=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H23N3O2" | 337.4206 | 6 | 0 | 3 | 48.53 | 0.4 | 485.5617 | 0.7742 | 0 | 1 0 | 3 | 25 | "0 0 0 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C20H23N3O2/c1-3-25-20(24)19-14(2)23(17-8-6-7-16(17)19)12-10-15-13-22-11-5-4-9-18(22)21-15/h4-5,9,11,13H,3,6-8,10,12H2,1-2H3" | "InChIKey=WDGNHMYVMXMVCO-UHFFFAOYSA-N" | "C7D8506D6E4B95B9" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 0.677 | 2.996 | 35 | "ester 35" | "A214E026C28F1E40" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][N:6]2[C:7](=[N:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]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([CH2:2][CH2:3][C:4]1=[CH:5][N:6]2[C:7](=[N:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:... | 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!C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2<>C20H23N3O2/c1-3-25-20(24)19-14(2)23(17-8-6-7-16(17)19)12-10-15-13-22-11-5-4-9-18(22)21-15/h4-5,9,11,13H,3,6-8,10,12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CSIVCTHRYRVJCI-UHFFFAOYSA-N--WDGNHMYVMXMVCO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LTNFFZFLPY-WDGNHMYVMX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UGNGIXAMRYTYDJSAW-NUHFFFADPSCTJSA" | "412165469EE978E9" | "NCCC1=C[N]2C(=N1)C=CC=C2" | ENAMINE2019Q4 | "EN300-31567" | "InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2" | "InChIKey=CSIVCTHRYRVJCI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31567" | "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 | 106 |
"4CA74E86837CB43D_0366911C81E94D76_1031_UN" | "4CA74E86837CB43D" | "[N]2(CC1=C[NH]N=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C14H19N3O2" | 261.323 | 5 | 1 | 3 | 59.91 | 0.4286 | 323.8129 | 0.8876 | 0 | 1 0 | 4 | 19 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C14H19N3O2/c1-5-19-14(18)13-9(2)10(3)17(11(13)4)8-12-6-15-16-7-12/h6-7H,5,8H2,1-4H3,(H,15,16)" | "InChIKey=DJNAVDSCWBNFKC-UHFFFAOYSA-N" | "4CA74E86837CB43D" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.414 | 2.175 | 35 | "ester 35" | "345018230E204A1B" | "[NH2:1][CH2:2][C:3]1=[CH:4][NH:5][N:7]=[CH:8]1.[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[N:1]2([CH2:2][C:3]1=[CH:4][NH:5][N:7]=[CH:8]1)[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]" | 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!C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)<>C14H19N3O2/c1-5-19-14(18)13-9(2)10(3)17(11(13)4)8-12-6-15-16-7-12/h6-7H,5,8H2,1-4H3,(H,15,16)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LIDZELUIEIAIDJ-UHFFFAOYSA-N--DJNAVDSCWBNFKC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MBBPJSHKUU-DJNAVDSCWB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ATULUERJJSFFREDVR-NUHFFFADPSCTJSA" | "DAA9645158A86251" | "NCC1=C[NH]N=C1" | ENAMINE2019Q4 | "EN300-31562" | "InChI=1S/C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)" | "InChIKey=LIDZELUIEIAIDJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31562" | "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 | 107 |
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"20652FACBB1264FC_FE1276546F196D4E_1031_UN" | "20652FACBB1264FC" | "CC(C)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)N2CC3=C(CC2)C=CC=C3" | "C24H34N2O2" | 382.5448 | 7 | 0 | 3 | 34.47 | 0.5417 | 522.7345 | 0.7027 | 0.5 | 1 0 | 3 | 28 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C24H34N2O2/c1-7-28-24(27)23-17(4)18(5)26(19(23)6)15-22(16(2)3)25-13-12-20-10-8-9-11-21(20)14-25/h8-11,16,22H,7,12-15H2,1-6H3" | "InChIKey=SRJRLJXWVJECQV-UHFFFAOYSA-N" | "20652FACBB1264FC" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.54 | 4.583 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "7DB0521A327B496D" | "[CH3:1][CH:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[N:7]1[CH2:8][C:9]2=[C:10]([CH2:11][CH2:12]1)[CH:13]=[CH:14][CH:15]=[CH:16]2.[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>>[CH3:1][CH:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:47](=[C:45]([C:44](=[C:50]1[CH3:52])[C:42]([O:41][CH... | 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!C14H22N2/c1-11(2)14(9-15)16-8-7-12-5-3-4-6-13(12)10-16/h3-6,11,14H,7-10,15H2,1-2H3<>C24H34N2O2/c1-7-28-24(27)23-17(4)18(5)26(19(23)6)15-22(16(2)3)25-13-12-20-10-8-9-11-21(20)14-25/h8-11,16,22H,7,12-15H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RCCFGZZNNHSKTO-UHFFFAOYSA-N--SRJRLJXWVJECQV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NDLTWDNVCT-SRJRLJXWVJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PFQIBOCGZTYINXWKV-NUHFFFADPSCTJSA" | "27DD8319B6584269" | "CC(C)C(CN)N1CC2=C(CC1)C=CC=C2" | ENAMINE2019Q4 | "EN300-31807" | "InChI=1S/C14H22N2/c1-11(2)14(9-15)16-8-7-12-5-3-4-6-13(12)10-16/h3-6,11,14H,7-10,15H2,1-2H3" | "InChIKey=RCCFGZZNNHSKTO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31807" | "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 | 111 |
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"FE5B9ECD1974A75A_58025DCA864372F3_1031_UN" | "FE5B9ECD1974A75A" | "[N]4(C1=NC(=C(S1)C2=CC=CC=C2)CC3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C27H26N2O2S" | 442.5746 | 7 | 0 | 4 | 72.36 | 0.2593 | 633.1459 | 0.4021 | 0.5 | 1 0 | 4 | 32 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C27H26N2O2S/c1-3-31-26(30)24-18(2)29(23-16-10-15-21(23)24)27-28-22(17-19-11-6-4-7-12-19)25(32-27)20-13-8-5-9-14-20/h4-9,11-14H,3,10,15-17H2,1-2H3" | "InChIKey=PRWKTFDPZJEZAD-UHFFFAOYSA-N" | "FE5B9ECD1974A75A" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.569 | null | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "496AC0A16954788C" | "[NH2:1][C:2]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[CH2:13][C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]4[CH2:41][CH2:42][CH2:43][C:44]4=O)[C:46]([CH3:48])=O>>[N:1]4([C:2]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=... | 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!C16H14N2S/c17-16-18-14(11-12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H2,17,18)<>C27H26N2O2S/c1-3-31-26(30)24-18(2)29(23-16-10-15-21(23)24)27-28-22(17-19-11-6-4-7-12-19)25(32-27)20-13-8-5-9-14-20/h4-9,11-14H,3,10,15-17H2,1-2H3... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ICFAOMSCRJEMSN-UHFFFAOYSA-N--PRWKTFDPZJEZAD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZHXOYSSIFG-PRWKTFDPZJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KFVCOOAOMDQZNMXWB-NUHFFFADPSCTJSA" | "C799E845A57AAE48" | "NC1=NC(=C(S1)C2=CC=CC=C2)CC3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-40297" | "InChI=1S/C16H14N2S/c17-16-18-14(11-12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H2,17,18)" | "InChIKey=ICFAOMSCRJEMSN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40297" | "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 | 180 |
"9FA6659A2C7CCA2A_5A408D85DDD532E8_1031_UN" | "9FA6659A2C7CCA2A" | "C[N]1C(=NN=C1S)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C13H18N4O2S" | 294.3708 | 4 | 1 | 5 | 62.94 | 0.4615 | 370.2803 | 0.8427 | 0 | 2 0 | 5 | 20 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C13H18N4O2S/c1-6-19-11(18)10-7(2)8(3)17(9(10)4)12-14-15-13(20)16(12)5/h6H2,1-5H3,(H,15,20)" | "InChIKey=VMVUKORHRLNSJH-UHFFFAOYSA-N" | "9FA6659A2C7CCA2A" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.793 | 3.452 | 195 | "plus 50 thiol 70 alkylthio_N_aromatic 40 ester 35" | "CA188D630A594D7A" | "[CH3:1][N:2]1[C:3](=[N:4][N:5]=[C:6]1[SH:7])[NH2:8].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[CH3:1][N:2]1[C:3](=[N:4][N:5]=[C:6]1[SH:7])[N:8]2[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]" | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{3 {}}} {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!C3H6N4S/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)<>C13H18N4O2S/c1-6-19-11(18)10-7(2)8(3)17(9(10)4)12-14-15-13(20)16(12)5/h6H2,1-5H3,(H,15,20)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FMOWTLWMBHFCJY-UHFFFAOYSA-N--VMVUKORHRLNSJH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HYITWHYFJB-VMVUKORHRL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MQWHJZUANMKDFBXRK-NUHFFFADPSCTJSA" | "838F78C804941DCF" | "C[N]1C(=NN=C1S)N" | ENAMINE2019Q4 | "EN300-31000" | "InChI=1S/C3H6N4S/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)" | "InChIKey=FMOWTLWMBHFCJY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31000" | "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 | 181 |
"82E552276FE48211_1C14CD4727ADC174_1031_UN" | "82E552276FE48211" | "C[N]1C(=NN=C1S)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C14H18N4O2S" | 306.3818 | 4 | 1 | 5 | 62.94 | 0.5 | 410.4352 | 0.8468 | 0 | 2 0 | 5 | 21 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C14H18N4O2S/c1-4-20-12(19)11-8(2)18(10-7-5-6-9(10)11)13-15-16-14(21)17(13)3/h4-7H2,1-3H3,(H,16,21)" | "InChIKey=FRJYDDXAYXNRHP-UHFFFAOYSA-N" | "82E552276FE48211" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.601 | 3.492 | 195 | "plus 50 thiol 70 alkylthio_N_aromatic 40 ester 35" | "33BCD213F0C98AAE" | "[CH3:1][N:2]1[C:3](=[N:4][N:5]=[C:6]1[SH:7])[NH2:8].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]2[CH2:22][CH2:23][CH2:24][C:25]2=O)[C:27]([CH3:29])=O>>[CH3:1][N:2]1[C:3](=[N:4][N:5]=[C:6]1[SH:7])[N:8]2[C:25]3=[C:21]([C:20](=[C:27]2[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][CH2:24]3" | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{3 {}}} {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!C3H6N4S/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)<>C14H18N4O2S/c1-4-20-12(19)11-8(2)18(10-7-5-6-9(10)11)13-15-16-14(21)17(13)3/h4-7H2,1-3H3,(H,16,21)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FMOWTLWMBHFCJY-UHFFFAOYSA-N--FRJYDDXAYXNRHP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BDMNSDQAJW-FRJYDDXAYX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YAVOSHOFLWRLGSUXU-NUHFFFADPSCTJSA" | "838F78C804941DCF" | "C[N]1C(=NN=C1S)N" | ENAMINE2019Q4 | "EN300-31000" | "InChI=1S/C3H6N4S/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)" | "InChIKey=FMOWTLWMBHFCJY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31000" | "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 | 182 |
"75B97D81B36F5736_D7264BC55DB2DC8F_1031_UN" | "75B97D81B36F5736" | "[N]4(CC(C1=C[NH]C2=C1C=CC=C2)C3=C(C=CC=C3)Cl)C(=C(C(=C4C)C(OCC)=O)C)C" | "C26H27ClN2O2" | 434.9645 | 7 | 1 | 2 | 47.02 | 0.2692 | 616.2144 | 0.4623 | 0.5 | 0 0 | 3 | 31 | "1 0 1 0 0 0" | 3 | 4 | 4 | 4 | 0 | "InChI=1S/C26H27ClN2O2/c1-5-31-26(30)25-16(2)17(3)29(18(25)4)15-22(19-10-6-8-12-23(19)27)21-14-28-24-13-9-7-11-20(21)24/h6-14,22,28H,5,15H2,1-4H3" | "InChIKey=BPMVDTTVLVGDET-UHFFFAOYSA-N" | "75B97D81B36F5736" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 6.067 | 5.881 | 75 | "ester 35 unfavorable_heavy_atom_count 40" | "78A9618C76D8E5C5" | "[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20].[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]([CH3:42])[C:43]([CH3:45])=O)[C:46]([CH3:48])=O>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH: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!C16H15ClN2/c17-15-7-3-1-5-11(15)13(9-18)14-10-19-16-8-4-2-6-12(14)16/h1-8,10,13,19H,9,18H2<>C26H27ClN2O2/c1-5-31-26(30)25-16(2)17(3)29(18(25)4)15-22(19-10-6-8-12-23(19)27)21-14-28-24-13-9-7-11-20(21)24/h6-14,22,28H,5,15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DWOFRWCQQMUIRA-UHFFFAOYSA-N--BPMVDTTVLVGDET-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NHDJTQGOSP-BPMVDTTVLV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CUBKGZNFPDAPQOBOL-NUHFFFADPSCTJSA" | "0EE9BE8884F3F3A8" | "NCC(C1=C[NH]C2=C1C=CC=C2)C3=C(C=CC=C3)Cl" | ENAMINE2019Q4 | "EN300-06809" | "InChI=1S/C16H15ClN2/c17-15-7-3-1-5-11(15)13(9-18)14-10-19-16-8-4-2-6-12(14)16/h1-8,10,13,19H,9,18H2" | "InChIKey=DWOFRWCQQMUIRA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-06809" | "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 | 183 |
"0D0A7CDE8BFBD986_91720B07A7CA2F13_1031_UN" | "0D0A7CDE8BFBD986" | "[N]4(CC(C1=C[NH]C2=C1C=CC=C2)C3=C(C=CC=C3)Cl)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C27H27ClN2O2" | 446.9755 | 7 | 1 | 2 | 47.02 | 0.2963 | 659.5676 | 0.4607 | 0.5 | 0 0 | 3 | 32 | "1 0 1 0 0 0" | 3 | 5 | 5 | 4 | 1 | "InChI=1S/C27H27ClN2O2/c1-3-32-27(31)26-17(2)30(25-14-8-11-20(25)26)16-22(18-9-4-6-12-23(18)28)21-15-29-24-13-7-5-10-19(21)24/h4-7,9-10,12-13,15,22,29H,3,8,11,14,16H2,1-2H3" | "InChIKey=BBYVNOFKZWFSIP-UHFFFAOYSA-N" | "0D0A7CDE8BFBD986" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.875 | 5.921 | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "16CDE575607B383C" | "[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20].[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]4[CH2:42][CH2:43][CH2:44][C:45]4=O)[C:47]([CH3:49])=O>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:... | 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!C16H15ClN2/c17-15-7-3-1-5-11(15)13(9-18)14-10-19-16-8-4-2-6-12(14)16/h1-8,10,13,19H,9,18H2<>C27H27ClN2O2/c1-3-32-27(31)26-17(2)30(25-14-8-11-20(25)26)16-22(18-9-4-6-12-23(18)28)21-15-29-24-13-7-5-10-19(21)24/h4-7,9-10,12-13,15,22,29H,3,8... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DWOFRWCQQMUIRA-UHFFFAOYSA-N--BBYVNOFKZWFSIP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZEZHBGLQJC-BBYVNOFKZW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NNSIHYOUOMMTAESXA-NUHFFFADPSCTJSA" | "0EE9BE8884F3F3A8" | "NCC(C1=C[NH]C2=C1C=CC=C2)C3=C(C=CC=C3)Cl" | ENAMINE2019Q4 | "EN300-06809" | "InChI=1S/C16H15ClN2/c17-15-7-3-1-5-11(15)13(9-18)14-10-19-16-8-4-2-6-12(14)16/h1-8,10,13,19H,9,18H2" | "InChIKey=DWOFRWCQQMUIRA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-06809" | "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 | 184 |
"8A462C05299522C4_F0347B76F9EFDB50_1031_UN" | "8A462C05299522C4" | "CCCCOC1=CC=C(C=C1)C3=NN=C([N]2C(=C(C(=C2C)C(OCC)=O)C)C)[NH]3" | "C22H28N4O3" | 396.4882 | 9 | 1 | 5 | 82.03 | 0.4091 | 526.1868 | 0.5174 | 0.3333 | 2 0 | 6 | 29 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C22H28N4O3/c1-6-8-13-29-18-11-9-17(10-12-18)20-23-22(25-24-20)26-15(4)14(3)19(16(26)5)21(27)28-7-2/h9-12H,6-8,13H2,1-5H3,(H,23,24,25)" | "InChIKey=KSRNMKQAIVCFSN-UHFFFAOYSA-N" | "8A462C05299522C4" | 1 | 5 | 0 | "" | "0 0 0 0 0 0" | 6.319 | 5.585 | 122 | "plus 50 ester 35 unfavorable_heavy_atom_count 26.6667 C4 10" | "C97046F9558B3DB2" | "[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]2=[N:13][N:14]=[C:15]([NH2:16])[NH:17]2.[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][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]3=[N:13][N:14]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{15 {}}} {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!C12H16N4O/c1-2-3-8-17-10-6-4-9(5-7-10)11-14-12(13)16-15-11/h4-7H,2-3,8H2,1H3,(H3,13,14,15,16)<>C22H28N4O3/c1-6-8-13-29-18-11-9-17(10-12-18)20-23-22(25-24-20)26-15(4)14(3)19(16(26)5)21(27)28-7-2/h9-12H,6-8,13H2,1-5H3,(H,23,24,25)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HSOXFSFLKFLYKW-UHFFFAOYSA-N--KSRNMKQAIVCFSN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JUQSWBFXGJ-KSRNMKQAIV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XKTOXZGZNASGKPWHB-NUHFFFADPSCTJSA" | "29FB8E3B20AEF477" | "CCCCOC1=CC=C(C=C1)C2=NN=C(N)[NH]2" | ENAMINE2019Q4 | "EN300-42661" | "InChI=1S/C12H16N4O/c1-2-3-8-17-10-6-4-9(5-7-10)11-14-12(13)16-15-11/h4-7H,2-3,8H2,1H3,(H3,13,14,15,16)" | "InChIKey=HSOXFSFLKFLYKW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42661" | "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 | 185 |
"5CBA32FB516330D0_B6603BB4039728CC_1031_UN" | "5CBA32FB516330D0" | "CCCCOC1=CC=C(C=C1)C4=NN=C([N]2C3=C(C(=C2C)C(OCC)=O)CCC3)[NH]4" | "C23H28N4O3" | 408.4992 | 9 | 1 | 5 | 82.03 | 0.4348 | 568.6515 | 0.5168 | 0.3333 | 2 0 | 6 | 30 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H28N4O3/c1-4-6-14-30-17-12-10-16(11-13-17)21-24-23(26-25-21)27-15(3)20(22(28)29-5-2)18-8-7-9-19(18)27/h10-13H,4-9,14H2,1-3H3,(H,24,25,26)" | "InChIKey=UNLLZDOBKSDHGM-UHFFFAOYSA-N" | "E0BE2B0D1929166F" | 1 | 5 | 0 | "" | "0 0 0 0 0 0" | 6.127 | 5.625 | 128 | "plus 50 ester 35 unfavorable_heavy_atom_count 33.3333 C4 10" | "1E28BC8542A292DA" | "[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]2=[N:13][N:14]=[C:15]([NH2:16])[NH:17]2.[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][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[C:12]4=[N:13]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{15 {}}} {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!C12H16N4O/c1-2-3-8-17-10-6-4-9(5-7-10)11-14-12(13)16-15-11/h4-7H,2-3,8H2,1H3,(H3,13,14,15,16)<>C23H28N4O3/c1-4-6-14-30-17-12-10-16(11-13-17)21-24-23(26-25-21)27-15(3)20(22(28)29-5-2)18-8-7-9-19(18)27/h10-13H,4-9,14H2,1-3H3,(H,24,25,26)/d... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HSOXFSFLKFLYKW-UHFFFAOYSA-N--UNLLZDOBKSDHGM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YWRMHYGWFH-UNLLZDOBKS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QVLPPNDPUWFDOEFXJ-NUHFFFADPSCTJSA" | "29FB8E3B20AEF477" | "CCCCOC1=CC=C(C=C1)C2=NN=C(N)[NH]2" | ENAMINE2019Q4 | "EN300-42661" | "InChI=1S/C12H16N4O/c1-2-3-8-17-10-6-4-9(5-7-10)11-14-12(13)16-15-11/h4-7H,2-3,8H2,1H3,(H3,13,14,15,16)" | "InChIKey=HSOXFSFLKFLYKW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42661" | "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 | 186 |
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