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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"91E3C69536BF4888_7D5C63BDF00852F7_1031_UN" | "91E3C69536BF4888" | "[N]3(CC1=CN=C(C=C1)N2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H29N3O2" | 355.479 | 6 | 0 | 4 | 47.36 | 0.5238 | 466.1725 | 0.7694 | 0 | 2 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C21H29N3O2/c1-5-26-21(25)20-15(2)16(3)24(17(20)4)14-18-9-10-19(22-13-18)23-11-7-6-8-12-23/h9-10,13H,5-8,11-12,14H2,1-4H3" | "InChIKey=FLHNROBWLGSANK-UHFFFAOYSA-N" | "91E3C69536BF4888" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.275 | 3.59 | 92 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667" | "BD37DD2F3AED87CC" | "[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][CH2:14]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=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][CH2:14]2)[C:40](=[C:38]... | 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!C11H17N3/c12-8-10-4-5-11(13-9-10)14-6-2-1-3-7-14/h4-5,9H,1-3,6-8,12H2<>C21H29N3O2/c1-5-26-21(25)20-15(2)16(3)24(17(20)4)14-18-9-10-19(22-13-18)23-11-7-6-8-12-23/h9-10,13H,5-8,11-12,14H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MZUKRLLNZGCLNN-UHFFFAOYSA-N--FLHNROBWLGSANK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AMANSSZXIB-FLHNROBWLG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VDEZORHKFKFPMMZKV-NUHFFFADPSCTJSA" | "A49396F029497DD0" | "NCC1=CN=C(C=C1)N2CCCCC2" | ENAMINE2019Q4 | "EN300-41700" | "InChI=1S/C11H17N3/c12-8-10-4-5-11(13-9-10)14-6-2-1-3-7-14/h4-5,9H,1-3,6-8,12H2" | "InChIKey=MZUKRLLNZGCLNN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41700" | "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 | 1,101 |
"0C1941D4704801F3_3B08237F0A70A16B_1031_UN" | "0C1941D4704801F3" | "[N]3(CC1=CN=C(C=C1)N2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H29N3O2" | 367.49 | 6 | 0 | 4 | 47.36 | 0.5455 | 507.7864 | 0.7632 | 0 | 2 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C22H29N3O2/c1-3-27-22(26)21-16(2)25(19-9-7-8-18(19)21)15-17-10-11-20(23-14-17)24-12-5-4-6-13-24/h10-11,14H,3-9,12-13,15H2,1-2H3" | "InChIKey=JETRQQXKELVNED-UHFFFAOYSA-N" | "0C1941D4704801F3" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.083 | 3.63 | 98 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333" | "467541AFD5C1451A" | "[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][CH2:14]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=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][CH2:14]2)[C:42]4=... | 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!C11H17N3/c12-8-10-4-5-11(13-9-10)14-6-2-1-3-7-14/h4-5,9H,1-3,6-8,12H2<>C22H29N3O2/c1-3-27-22(26)21-16(2)25(19-9-7-8-18(19)21)15-17-10-11-20(23-14-17)24-12-5-4-6-13-24/h10-11,14H,3-9,12-13,15H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MZUKRLLNZGCLNN-UHFFFAOYSA-N--JETRQQXKELVNED-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-TWTFFFGWBU-JETRQQXKEL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UTVIKRGOSNZPQVPPR-NUHFFFADPSCTJSA" | "A49396F029497DD0" | "NCC1=CN=C(C=C1)N2CCCCC2" | ENAMINE2019Q4 | "EN300-41700" | "InChI=1S/C11H17N3/c12-8-10-4-5-11(13-9-10)14-6-2-1-3-7-14/h4-5,9H,1-3,6-8,12H2" | "InChIKey=MZUKRLLNZGCLNN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41700" | "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 | 1,102 |
"2E703E6268CA8575_22EC5C193D334EA9_1031_UN" | "2E703E6268CA8575" | "CC1=N[N](C(=C1)C)C2=NC=C(C=C2)C[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H26N4O2" | 366.462 | 6 | 0 | 4 | 61.94 | 0.381 | 516.4101 | 0.6917 | 0 | 2 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H26N4O2/c1-7-27-21(26)20-15(4)16(5)24(17(20)6)12-18-8-9-19(22-11-18)25-14(3)10-13(2)23-25/h8-11H,7,12H2,1-6H3" | "InChIKey=MMWBQGHPOLBQQD-UHFFFAOYSA-N" | "2E703E6268CA8575" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.723 | 3.676 | 98 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333" | "FC1841BBD94C8886" | "[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[CH3:7])[C:8]2=[N:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH2:14][NH2:15].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[CH3:7])[C:8]2=[N:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH2:14][N:15]3[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!C11H14N4/c1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11/h3-5,7H,6,12H2,1-2H3<>C21H26N4O2/c1-7-27-21(26)20-15(4)16(5)24(17(20)6)12-18-8-9-19(22-11-18)25-14(3)10-13(2)23-25/h8-11H,7,12H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XGHDHYFXORRTKU-UHFFFAOYSA-N--MMWBQGHPOLBQQD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KUEKSWTUAY-MMWBQGHPOL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UKCFNBFMSPWTJLSPS-NUHFFFADPSCTJSA" | "FB23A954E472618E" | "CC1=N[N](C(=C1)C)C2=NC=C(C=C2)CN" | ENAMINE2019Q4 | "EN300-43213" | "InChI=1S/C11H14N4/c1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11/h3-5,7H,6,12H2,1-2H3" | "InChIKey=XGHDHYFXORRTKU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43213" | "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 | 1,103 |
"27BA151F71C6E22A_64B81CDBC74BBD35_1031_UN" | "27BA151F71C6E22A" | "CC1=N[N](C(=C1)C)C2=NC=C(C=C2)C[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H26N4O2" | 378.473 | 6 | 0 | 4 | 61.94 | 0.4091 | 558.6548 | 0.6821 | 0 | 2 0 | 4 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H26N4O2/c1-5-28-22(27)21-16(4)25(19-8-6-7-18(19)21)13-17-9-10-20(23-12-17)26-15(3)11-14(2)24-26/h9-12H,5-8,13H2,1-4H3" | "InChIKey=PFLQSQIQVOMBAW-UHFFFAOYSA-N" | "27BA151F71C6E22A" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.531 | 3.716 | 105 | "plus 50 ester 35 unfavorable_heavy_atom_count 20" | "57986DCA498CF2C3" | "[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[CH3:7])[C:8]2=[N:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH2:14][NH2:15].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]3[CH2:37][CH2:38][CH2:39][C:40]3=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[CH3:7])[C:8]2=[N:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH2:14][N:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H14N4/c1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11/h3-5,7H,6,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H26N4O2/c1-5-28-22(27)21-16(4)25(19-8-6-7-18(19)21)13-17-9-10-20(23-12-17)26-15(3)11-14(2)24-26/h9-12H,5-8,13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-XGHDHYFXORRTKU-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--PFLQSQIQVOMBAW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PDURHAMSCR-PFLQSQIQVO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NBBJTCJAPFVFBXIYK-NUHFFFADPSCTJSA" | "FB23A954E472618E" | "CC1=N[N](C(=C1)C)C2=NC=C(C=C2)CN" | ENAMINE2019Q4 | "EN300-43213" | "InChI=1S/C11H14N4/c1-8-5-9(2)15(14-8)11-4-3-10(6-12)7-13-11/h3-5,7H,6,12H2,1-2H3" | "InChIKey=XGHDHYFXORRTKU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43213" | "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 | 1,104 |
"E4E5075ED949D816_692A904D3244E02E_1031_UN" | "E4E5075ED949D816" | "CC1=CC(=C(C)[N]1C2=CC=C(C=C2)C)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C" | "C26H29N3O2S" | 447.594 | 6 | 0 | 4 | 77.29 | 0.3077 | 654.9832 | 0.4007 | 0.25 | 1 0 | 4 | 32 | "0 0 0 0 0 0" | 4 | 4 | 4 | 4 | 0 | "InChI=1S/C26H29N3O2S/c1-8-31-25(30)24-17(4)18(5)29(20(24)7)26-27-23(14-32-26)22-13-16(3)28(19(22)6)21-11-9-15(2)10-12-21/h9-14H,8H2,1-7H3" | "InChIKey=QPLYFCJZMFRZJW-UHFFFAOYSA-N" | "E4E5075ED949D816" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.912 | null | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "41C13DE101AEA004" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{18 {}}} {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!C16H17N3S/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15/h4-9H,1-3H3,(H2,17,18)<>C26H29N3O2S/c1-8-31-25(30)24-17(4)18(5)29(20(24)7)26-27-23(14-32-26)22-13-16(3)28(19(22)6)21-11-9-15(2)10-12-21/h9-14H,8H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OUERWKWPFXFBHO-UHFFFAOYSA-N--QPLYFCJZMFRZJW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GVVRGLHBXU-QPLYFCJZMF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LEEABTOEUFZIHISMY-NUHFFFADPSCTJSA" | "B0E56500EB05CF09" | "CC1=CC(=C(C)[N]1C2=CC=C(C=C2)C)C3=CSC(=N3)N" | ENAMINE2019Q4 | "EN300-07695" | "InChI=1S/C16H17N3S/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15/h4-9H,1-3H3,(H2,17,18)" | "InChIKey=OUERWKWPFXFBHO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-07695" | "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 | 1,105 |
"40891E2BD3481B41_2F7ED08FC83C13B2_1031_UN" | "40891E2BD3481B41" | "CC1=CC(=C(C)[N]1C2=CC=C(C=C2)C)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5" | "C27H29N3O2S" | 459.605 | 6 | 0 | 4 | 77.29 | 0.3333 | 698.854 | 0.399 | 0.25 | 1 0 | 4 | 33 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C27H29N3O2S/c1-6-32-26(31)25-19(5)30(24-9-7-8-21(24)25)27-28-23(15-33-27)22-14-17(3)29(18(22)4)20-12-10-16(2)11-13-20/h10-15H,6-9H2,1-5H3" | "InChIKey=GYUXFTACABHEMN-UHFFFAOYSA-N" | "40891E2BD3481B41" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.72 | null | 88 | "ester 35 unfavorable_heavy_atom_count 53.3333" | "5CD9D9B0DD584A63" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]4[CH2:45][CH2:46][CH2:47][C:48]4=O)[C:50]([CH3:52])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:1... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{18 {}}} {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!C16H17N3S/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15/h4-9H,1-3H3,(H2,17,18)<>C27H29N3O2S/c1-6-32-26(31)25-19(5)30(24-9-7-8-21(24)25)27-28-23(15-33-27)22-14-17(3)29(18(22)4)20-12-10-16(2)11-13-20/h10-15H,6-9H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OUERWKWPFXFBHO-UHFFFAOYSA-N--GYUXFTACABHEMN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SVIDCSWBNZ-GYUXFTACAB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WFPOUBYQKMNPCCACY-NUHFFFADPSCTJSA" | "B0E56500EB05CF09" | "CC1=CC(=C(C)[N]1C2=CC=C(C=C2)C)C3=CSC(=N3)N" | ENAMINE2019Q4 | "EN300-07695" | "InChI=1S/C16H17N3S/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15/h4-9H,1-3H3,(H2,17,18)" | "InChIKey=OUERWKWPFXFBHO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-07695" | "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 | 1,106 |
"3E6BE0D42865DA22_60681C80309B71A3_1031_UN" | "3E6BE0D42865DA22" | "[N]3(C2=NC=C(CC1=C(C=CC=C1Cl)Cl)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20Cl2N2O2S" | 423.3562 | 6 | 0 | 4 | 72.36 | 0.3 | 516.2102 | 0.5515 | 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)20-23-10-14(27-20)9-15-16(21)7-6-8-17(15)22/h6-8,10H,5,9H2,1-4H3" | "InChIKey=CNBVZELAZDHNNQ-UHFFFAOYSA-N" | "3E6BE0D42865DA22" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.778 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "397FBA50C0A18BCC" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[C:12]1[Cl:13])[Cl:14])[S:15]2.[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]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[C:12]1[Cl:13])[Cl:14])[S:15]2)[C:32](=... | 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/c11-8-2-1-3-9(12)7(8)4-6-5-14-10(13)15-6/h1-3,5H,4H2,(H2,13,14)<>C20H20Cl2N2O2S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-10-14(27-20)9-15-16(21)7-6-8-17(15)22/h6-8,10H,5,9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YTRQCFMFZRRPEL-UHFFFAOYSA-N--CNBVZELAZDHNNQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YAWCPDRBXV-CNBVZELAZD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YXJRIRLXBRWHSGNOP-NUHFFFADPSCTJSA" | "B9A7E9CDE9DA5E84" | "NC2=NC=C(CC1=C(C=CC=C1Cl)Cl)S2" | ENAMINE2019Q4 | "EN300-12239" | "InChI=1S/C10H8Cl2N2S/c11-8-2-1-3-9(12)7(8)4-6-5-14-10(13)15-6/h1-3,5H,4H2,(H2,13,14)" | "InChIKey=YTRQCFMFZRRPEL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-12239" | "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 | 1,107 |
"5340A50B11513E65_263C5C42CAE3823F_1031_UN" | "5340A50B11513E65" | "[N]3(C2=NC=C(CC1=C(C=CC=C1Cl)Cl)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20Cl2N2O2S" | 435.3672 | 6 | 0 | 4 | 72.36 | 0.3333 | 558.5237 | 0.545 | 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(18-9-4-6-14(18)19)21-24-11-13(28-21)10-15-16(22)7-5-8-17(15)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3" | "InChIKey=NNAYOUHBOVDAFM-UHFFFAOYSA-N" | "5340A50B11513E65" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.586 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "017A2CA9D083FDE8" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[C:12]1[Cl:13])[Cl:14])[S:15]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]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[C:12]1[Cl:13])[Cl:14])[S:15]2)[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/C10H8Cl2N2S/c11-8-2-1-3-9(12)7(8)4-6-5-14-10(13)15-6/h1-3,5H,4H2,(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(18-9-4-6-14(18)19)21-24-11-13(28-21)10-15-16(22)7-5-8-17(15)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-YTRQCFMFZRRPEL-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--NNAYOUHBOVDAFM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FMKYRSZHGK-NNAYOUHBOV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ODKCWKNRYNWCFHPCO-NUHFFFADPSCTJSA" | "B9A7E9CDE9DA5E84" | "NC2=NC=C(CC1=C(C=CC=C1Cl)Cl)S2" | ENAMINE2019Q4 | "EN300-12239" | "InChI=1S/C10H8Cl2N2S/c11-8-2-1-3-9(12)7(8)4-6-5-14-10(13)15-6/h1-3,5H,4H2,(H2,13,14)" | "InChIKey=YTRQCFMFZRRPEL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-12239" | "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 | 1,108 |
"281FDF466580A60C_8A5BE22F512B332D_1031_UN" | "281FDF466580A60C" | "[N]3(CC1=C(C=CC=C1)C[N]2C=CN=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H25N3O2" | 351.4474 | 7 | 0 | 3 | 49.05 | 0.3333 | 472.1725 | 0.6751 | 0.3333 | 1 0 | 3 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H25N3O2/c1-5-26-21(25)20-15(2)16(3)24(17(20)4)13-19-9-7-6-8-18(19)12-23-11-10-22-14-23/h6-11,14H,5,12-13H2,1-4H3" | "InChIKey=PZJNEDAIBOTVHX-UHFFFAOYSA-N" | "281FDF466580A60C" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.68 | 3.469 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "B4C8B9473454FE6A" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH:11]=[CH:12][N:13]=[CH:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH:11]=[CH:12][N:13]=[CH:14]2)[C:36](=[C:34]([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!C11H13N3/c12-7-10-3-1-2-4-11(10)8-14-6-5-13-9-14/h1-6,9H,7-8,12H2<>C21H25N3O2/c1-5-26-21(25)20-15(2)16(3)24(17(20)4)13-19-9-7-6-8-18(19)12-23-11-10-22-14-23/h6-11,14H,5,12-13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KQDQKIUTQYNZIO-UHFFFAOYSA-N--PZJNEDAIBOTVHX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VFNOQFHQVU-PZJNEDAIBO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WVCVZXBANAXWBMRNO-NUHFFFADPSCTJSA" | "53941762886A1C0A" | "NCC1=C(C=CC=C1)C[N]2C=CN=C2" | ENAMINE2019Q4 | "EN300-24491" | "InChI=1S/C11H13N3/c12-7-10-3-1-2-4-11(10)8-14-6-5-13-9-14/h1-6,9H,7-8,12H2" | "InChIKey=KQDQKIUTQYNZIO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-24491" | "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 | 1,109 |
"1420DF019BC164C5_CC0FA2EDAB53C0B1_1031_UN" | "1420DF019BC164C5" | "[N]3(CC1=C(C=CC=C1)C[N]2C=CN=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H25N3O2" | 363.4584 | 7 | 0 | 3 | 49.05 | 0.3636 | 513.7864 | 0.6675 | 0.3333 | 1 0 | 3 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H25N3O2/c1-3-27-22(26)21-16(2)25(20-10-6-9-19(20)21)14-18-8-5-4-7-17(18)13-24-12-11-23-15-24/h4-5,7-8,11-12,15H,3,6,9-10,13-14H2,1-2H3" | "InChIKey=QNGZGASWKSJJCZ-UHFFFAOYSA-N" | "1420DF019BC164C5" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.488 | 3.509 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "C89C39DD39A21277" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH:11]=[CH:12][N:13]=[CH:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH:11]=[CH:12][N:13]=[CH:14]2)[C:38]4=[C:3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H13N3/c12-7-10-3-1-2-4-11(10)8-14-6-5-13-9-14/h1-6,9H,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<>C22H25N3O2/c1-3-27-22(26)21-16(2)25(20-10-6-9-19(20)21)14-18-8-5-4-7-17(18)13-24-12-11-23-15-24/h4-5,7-8,11-12,15H,3,6,9-10,13-14H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-KQDQKIUTQYNZIO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--QNGZGASWKSJJCZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FVWKWOGQKF-QNGZGASWKS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IVHYAHILYVFHLCOVH-NUHFFFADPSCTJSA" | "53941762886A1C0A" | "NCC1=C(C=CC=C1)C[N]2C=CN=C2" | ENAMINE2019Q4 | "EN300-24491" | "InChI=1S/C11H13N3/c12-7-10-3-1-2-4-11(10)8-14-6-5-13-9-14/h1-6,9H,7-8,12H2" | "InChIKey=KQDQKIUTQYNZIO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-24491" | "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 | 1,110 |
"FD91CE2C5DD3A1D0_737E1D7430A246C1_1031_UN" | "FD91CE2C5DD3A1D0" | "CC(C)N3CCC1=C(SC(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3" | "C21H27N3O2S" | 385.5232 | 5 | 0 | 5 | 86.5 | 0.5238 | 603.4793 | 0.7124 | 0 | 1 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H27N3O2S/c1-7-26-21(25)19-13(4)14(5)24(15(19)6)20-17(10-22)16-8-9-23(12(2)3)11-18(16)27-20/h12H,7-9,11H2,1-6H3" | "InChIKey=FVMGFICXJCXNAA-UHFFFAOYSA-N" | "FD91CE2C5DD3A1D0" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.675 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "10BB0259160A0AC1" | "[CH3:1][CH:2]([CH3:3])[N:4]2[CH2:5][CH2:6][C:7]1=[C:8]([S:9][C:10](=[C:11]1[C:12]#[N:13])[NH2:14])[CH2:15]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH:2]([CH3:3])[N:4]3[CH2:5][CH2:6][C:7]1=[C:8]([S:9][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:39](=[C:37]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{10 {}}} {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!C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3<>C21H27N3O2S/c1-7-26-21(25)19-13(4)14(5)24(15(19)6)20-17(10-22)16-8-9-23(12(2)3)11-18(16)27-20/h12H,7-9,11H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GRVDEWDYQKUPSB-UHFFFAOYSA-N--FVMGFICXJCXNAA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZLFVGZVQCM-FVMGFICXJC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IJXXAGYEKUWSHJNBW-NUHFFFADPSCTJSA" | "AAB1E839E9E369E6" | "CC(C)N2CCC1=C(SC(=C1C#N)N)C2" | ENAMINE2019Q4 | "EN300-13141" | "InChI=1S/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3" | "InChIKey=GRVDEWDYQKUPSB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13141" | "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 | 1,111 |
"B8F08902689A6A65_352A5DB6CADAB55D_1031_UN" | "B8F08902689A6A65" | "CC(C)N4CCC1=C(SC(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4" | "C22H27N3O2S" | 397.5342 | 5 | 0 | 5 | 86.5 | 0.5455 | 646.9382 | 0.6982 | 0 | 1 0 | 5 | 28 | "0 0 0 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C22H27N3O2S/c1-5-27-22(26)20-14(4)25(18-8-6-7-16(18)20)21-17(11-23)15-9-10-24(13(2)3)12-19(15)28-21/h13H,5-10,12H2,1-4H3" | "InChIKey=GKMFRHPFMAPCDI-UHFFFAOYSA-N" | "B8F08902689A6A65" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.483 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "89969F6437DCC32C" | "[CH3:1][CH:2]([CH3:3])[N:4]2[CH2:5][CH2:6][C:7]1=[C:8]([S:9][C:10](=[C:11]1[C:12]#[N:13])[NH2:14])[CH2:15]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH:2]([CH3:3])[N:4]4[CH2:5][CH2:6][C:7]1=[C:8]([S:9][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:41]3=... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{10 {}}} {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/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H27N3O2S/c1-5-27-22(26)20-14(4)25(18-8-6-7-16(18)20)21-17(11-23)15-9-10-24(13(2)3)12-19(15)28-21/h13H,5-10,12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-GRVDEWDYQKUPSB-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--GKMFRHPFMAPCDI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UDZOYVPJWU-GKMFRHPFMA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ASRFWOSLFKNUJUDCQ-NUHFFFADPSCTJSA" | "AAB1E839E9E369E6" | "CC(C)N2CCC1=C(SC(=C1C#N)N)C2" | ENAMINE2019Q4 | "EN300-13141" | "InChI=1S/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3" | "InChIKey=GRVDEWDYQKUPSB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13141" | "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 | 1,112 |
"0E703976DFF15E37_B4A9E4FFF2BEB2B8_1031_UN" | "0E703976DFF15E37" | "CCOC1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H25NO3" | 315.4114 | 7 | 0 | 3 | 40.46 | 0.4211 | 378.811 | 0.7635 | 0.5 | 0 0 | 3 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H25NO3/c1-6-22-17-10-8-16(9-11-17)12-20-14(4)13(3)18(15(20)5)19(21)23-7-2/h8-11H,6-7,12H2,1-5H3" | "InChIKey=PNUFUWKCCQWLTR-UHFFFAOYSA-N" | "0E703976DFF15E37" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.064 | 3.974 | 35 | "ester 35" | "50932C249AB81DAF" | "[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][NH2:11].[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][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][N:11]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:2... | 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!C9H13NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3<>C19H25NO3/c1-6-22-17-10-8-16(9-11-17)12-20-14(4)13(3)18(15(20)5)19(21)23-7-2/h8-11H,6-7,12H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-USTCFIRCUNVNNM-UHFFFAOYSA-N--PNUFUWKCCQWLTR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BSYGCCOCZQ-PNUFUWKCCQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RTYQPJLWIWJMBXAIQ-NUHFFFADPSCTJSA" | "6D6611B22BFF9D9F" | "CCOC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-33080" | "InChI=1S/C9H13NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3" | "InChIKey=USTCFIRCUNVNNM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-33080" | "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 | 1,113 |
"93044FA8E860B0F0_F2FDA43D08C64124_1031_UN" | "93044FA8E860B0F0" | "CCOC1=CC=C(C=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H25NO3" | 327.4224 | 7 | 0 | 3 | 40.46 | 0.45 | 419.107 | 0.7636 | 0.5 | 0 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H25NO3/c1-4-23-16-11-9-15(10-12-16)13-21-14(3)19(20(22)24-5-2)17-7-6-8-18(17)21/h9-12H,4-8,13H2,1-3H3" | "InChIKey=GNPUFAGPDPVHNJ-UHFFFAOYSA-N" | "93044FA8E860B0F0" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.872 | 4.014 | 35 | "ester 35" | "A9EA76D9B00E4189" | "[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][NH2:11].[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>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][N:11]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26]... | 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!C9H13NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3<>C20H25NO3/c1-4-23-16-11-9-15(10-12-16)13-21-14(3)19(20(22)24-5-2)17-7-6-8-18(17)21/h9-12H,4-8,13H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-USTCFIRCUNVNNM-UHFFFAOYSA-N--GNPUFAGPDPVHNJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RMDXWXYMRL-GNPUFAGPDP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OOLGUQYEBSKLEPJOI-NUHFFFADPSCTJSA" | "6D6611B22BFF9D9F" | "CCOC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-33080" | "InChI=1S/C9H13NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3" | "InChIKey=USTCFIRCUNVNNM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-33080" | "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 | 1,114 |
"47BFDEF7325956A0_A340B1723532FD7E_1031_UN" | "47BFDEF7325956A0" | "CCCCOC1=CC(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C21H29NO3" | 343.465 | 9 | 0 | 3 | 40.46 | 0.4762 | 413.9453 | 0.648 | 0.5 | 0 0 | 3 | 25 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H29NO3/c1-6-8-12-25-19-11-9-10-18(13-19)14-22-16(4)15(3)20(17(22)5)21(23)24-7-2/h9-11,13H,6-8,12,14H2,1-5H3" | "InChIKey=JBGXCOHEKKXRNI-UHFFFAOYSA-N" | "47BFDEF7325956A0" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.991 | 4.874 | 45 | "ester 35 C4 10" | "587E1938A300A07F" | "[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][NH2:13].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][N:13]2[C:39](=[C:37]([C:36](=[C:42]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!C11H17NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9,12H2,1H3<>C21H29NO3/c1-6-8-12-25-19-11-9-10-18(13-19)14-22-16(4)15(3)20(17(22)5)21(23)24-7-2/h9-11,13H,6-8,12,14H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RFECGYGOELAKNP-UHFFFAOYSA-N--JBGXCOHEKKXRNI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-QJMYHCWAZT-JBGXCOHEKK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JVWUWOFAKZAOADCOM-NUHFFFADPSCTJSA" | "7A8F443FEC73D259" | "CCCCOC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-42528" | "InChI=1S/C11H17NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9,12H2,1H3" | "InChIKey=RFECGYGOELAKNP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42528" | "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 | 1,115 |
"A3CA61E1E923046C_E514F1B0CF4A0EE2_1031_UN" | "A3CA61E1E923046C" | "CCCCOC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C22H29NO3" | 355.476 | 9 | 0 | 3 | 40.46 | 0.5 | 454.6683 | 0.6493 | 0.5 | 0 0 | 3 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H29NO3/c1-4-6-13-26-18-10-7-9-17(14-18)15-23-16(3)21(22(24)25-5-2)19-11-8-12-20(19)23/h7,9-10,14H,4-6,8,11-13,15H2,1-3H3" | "InChIKey=FCPRQVJCIDBMLX-UHFFFAOYSA-N" | "A3CA61E1E923046C" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.799 | 4.914 | 52 | "ester 35 unfavorable_heavy_atom_count 6.66667 C4 10" | "450064E63A180C77" | "[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][NH2:13].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]2[CH2:38][CH2:39][CH2:40][C:41]2=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[CH:7][C:8](=[CH:9][CH:10]=[CH:11]1)[CH2:12][N:13]2[C:41]3=[C:37]([C:36](=[C:43... | 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!C11H17NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9,12H2,1H3<>C22H29NO3/c1-4-6-13-26-18-10-7-9-17(14-18)15-23-16(3)21(22(24)25-5-2)19-11-8-12-20(19)23/h7,9-10,14H,4-6,8,11-13,15H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-RFECGYGOELAKNP-UHFFFAOYSA-N--FCPRQVJCIDBMLX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KEBMXLDHRS-FCPRQVJCID-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VYJWBBBREQIDHHFVG-NUHFFFADPSCTJSA" | "7A8F443FEC73D259" | "CCCCOC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-42528" | "InChI=1S/C11H17NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9,12H2,1H3" | "InChIKey=RFECGYGOELAKNP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42528" | "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 | 1,116 |
"AEBC4B458DD2E2C7_A50FBA175D66430F_1031_UN" | "AEBC4B458DD2E2C7" | "COC1=C(C=CC(=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)OC(C)C" | "C21H29NO4" | 359.4644 | 8 | 0 | 4 | 49.69 | 0.4762 | 455.292 | 0.7022 | 0.5 | 0 0 | 4 | 26 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H29NO4/c1-8-25-21(23)20-14(4)15(5)22(16(20)6)12-17-9-10-18(26-13(2)3)19(11-17)24-7/h9-11,13H,8,12H2,1-7H3" | "InChIKey=VTWAMDVZAAGGJZ-UHFFFAOYSA-N" | "AEBC4B458DD2E2C7" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.171 | 4.44 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "F0EE59388D870D01" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][NH2:10])[O:11][CH:12]([CH3:13])[CH3:14].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][N:10]2[C:40](=[C:38]([C:37](=[C:43]2[CH3:45])[C:35]([O: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!C11H17NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,7,12H2,1-3H3<>C21H29NO4/c1-8-25-21(23)20-14(4)15(5)22(16(20)6)12-17-9-10-18(26-13(2)3)19(11-17)24-7/h9-11,13H,8,12H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CGTRKTVKUQGORA-UHFFFAOYSA-N--VTWAMDVZAAGGJZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-QZJTYVPXLO-VTWAMDVZAA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GAMKRAVIKPESHJKSA-NUHFFFADPSCTJSA" | "7CC04F5A84276C28" | "COC1=C(C=CC(=C1)CN)OC(C)C" | ENAMINE2019Q4 | "EN300-36487" | "InChI=1S/C11H17NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,7,12H2,1-3H3" | "InChIKey=CGTRKTVKUQGORA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36487" | "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 | 1,117 |
"EDA14A3C17CADB16_E35BFAD5A71EB093_1031_UN" | "EDA14A3C17CADB16" | "COC1=C(C=CC(=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)OC(C)C" | "C22H29NO4" | 371.4754 | 8 | 0 | 4 | 49.69 | 0.5 | 496.7044 | 0.6953 | 0.5 | 0 0 | 4 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H29NO4/c1-6-26-22(24)21-15(4)23(18-9-7-8-17(18)21)13-16-10-11-19(27-14(2)3)20(12-16)25-5/h10-12,14H,6-9,13H2,1-5H3" | "InChIKey=QTZUWTSVNLMOIP-UHFFFAOYSA-N" | "EDA14A3C17CADB16" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.979 | 4.48 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "7032DD5B11160D7E" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][NH2:10])[O:11][CH:12]([CH3:13])[CH3:14].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]2[CH2:39][CH2:40][CH2:41][C:42]2=O)[C:44]([CH3:46])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][N:10]2[C:42]3=[C:38]([C:37](=[C:44]2[CH3:46])[C:35... | 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!C11H17NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,7,12H2,1-3H3<>C22H29NO4/c1-6-26-22(24)21-15(4)23(18-9-7-8-17(18)21)13-16-10-11-19(27-14(2)3)20(12-16)25-5/h10-12,14H,6-9,13H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CGTRKTVKUQGORA-UHFFFAOYSA-N--QTZUWTSVNLMOIP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JXRQKYBWXH-QTZUWTSVNL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PJXVJGPKKZIYCPAPY-NUHFFFADPSCTJSA" | "7CC04F5A84276C28" | "COC1=C(C=CC(=C1)CN)OC(C)C" | ENAMINE2019Q4 | "EN300-36487" | "InChI=1S/C11H17NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,7,12H2,1-3H3" | "InChIKey=CGTRKTVKUQGORA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36487" | "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 | 1,118 |
"9C2C5F0D8BA8B4E9_F654428F8C2BC3F1_1031_UN" | "9C2C5F0D8BA8B4E9" | "[N]3(CC1=CC=C(C=C1)COCC2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C25H29NO3" | 391.509 | 9 | 0 | 3 | 40.46 | 0.32 | 496.2969 | 0.5398 | 0.6667 | 0 0 | 3 | 29 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C25H29NO3/c1-5-29-25(27)24-18(2)19(3)26(20(24)4)15-21-11-13-23(14-12-21)17-28-16-22-9-7-6-8-10-22/h6-14H,5,15-17H2,1-4H3" | "InChIKey=YMIYKVYUGXNZOU-UHFFFAOYSA-N" | "9C2C5F0D8BA8B4E9" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.144 | 5.403 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "9C19F92936F55447" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[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]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][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!C15H17NO/c16-10-13-6-8-15(9-7-13)12-17-11-14-4-2-1-3-5-14/h1-9H,10-12,16H2<>C25H29NO3/c1-5-29-25(27)24-18(2)19(3)26(20(24)4)15-21-11-13-23(14-12-21)17-28-16-22-9-7-6-8-10-22/h6-14H,5,15-17H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JIOYDYXYKZIUOM-UHFFFAOYSA-N--YMIYKVYUGXNZOU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IIKFQVACRN-YMIYKVYUGX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IOKXFVDFTQHZJKBTU-NUHFFFADPSCTJSA" | "2F9BB7C2556AECD6" | "NCC1=CC=C(C=C1)COCC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-39771" | "InChI=1S/C15H17NO/c16-10-13-6-8-15(9-7-13)12-17-11-14-4-2-1-3-5-14/h1-9H,10-12,16H2" | "InChIKey=JIOYDYXYKZIUOM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39771" | "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 | 1,119 |
"D4A1B8827FB08980_B000024D7653306D_1031_UN" | "D4A1B8827FB08980" | "[N]3(CC1=CC=C(C=C1)COCC2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C26H29NO3" | 403.52 | 9 | 0 | 3 | 40.46 | 0.3462 | 538.3968 | 0.5372 | 0.6667 | 0 0 | 3 | 30 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C26H29NO3/c1-3-30-26(28)25-19(2)27(24-11-7-10-23(24)25)16-20-12-14-22(15-13-20)18-29-17-21-8-5-4-6-9-21/h4-6,8-9,12-15H,3,7,10-11,16-18H2,1-2H3" | "InChIKey=SLZLXFPDZMUBCP-UHFFFAOYSA-N" | "D4A1B8827FB08980" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.952 | 5.443 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "3286E693126446D8" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]3[CH2:42][CH2:43][CH2:44][C:45]3=O)[C:47]([CH3:49])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:1... | 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!C15H17NO/c16-10-13-6-8-15(9-7-13)12-17-11-14-4-2-1-3-5-14/h1-9H,10-12,16H2<>C26H29NO3/c1-3-30-26(28)25-19(2)27(24-11-7-10-23(24)25)16-20-12-14-22(15-13-20)18-29-17-21-8-5-4-6-9-21/h4-6,8-9,12-15H,3,7,10-11,16-18H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JIOYDYXYKZIUOM-UHFFFAOYSA-N--SLZLXFPDZMUBCP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ASMRAGZCUA-SLZLXFPDZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QPLWEGKPISXPFQHNO-NUHFFFADPSCTJSA" | "2F9BB7C2556AECD6" | "NCC1=CC=C(C=C1)COCC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-39771" | "InChI=1S/C15H17NO/c16-10-13-6-8-15(9-7-13)12-17-11-14-4-2-1-3-5-14/h1-9H,10-12,16H2" | "InChIKey=JIOYDYXYKZIUOM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39771" | "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 | 1,120 |
"F525AD5E04C033B9_9EB12A400B8279C8_1031_UN" | "F525AD5E04C033B9" | "[N]3(CC1=CC(=CC=C1)COCC2=CC=CO2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C23H27NO4" | 381.4706 | 9 | 0 | 4 | 53.6 | 0.3478 | 498.994 | 0.5861 | 0.3333 | 0 0 | 4 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C23H27NO4/c1-5-27-23(25)22-16(2)17(3)24(18(22)4)13-19-8-6-9-20(12-19)14-26-15-21-10-7-11-28-21/h6-12H,5,13-15H2,1-4H3" | "InChIKey=ORNIOVSYAHMGHE-UHFFFAOYSA-N" | "F525AD5E04C033B9" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.841 | null | 105 | "ester 35 unfavorable_heavy_atom_count 20 furan 50" | "E9F4E1F804043D75" | "[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][O:16]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH:14]=[CH: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!C13H15NO2/c14-8-11-3-1-4-12(7-11)9-15-10-13-5-2-6-16-13/h1-7H,8-10,14H2<>C23H27NO4/c1-5-27-23(25)22-16(2)17(3)24(18(22)4)13-19-8-6-9-20(12-19)14-26-15-21-10-7-11-28-21/h6-12H,5,13-15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UXWFJCHWUYCJKM-UHFFFAOYSA-N--ORNIOVSYAHMGHE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GVJWDYRFIM-ORNIOVSYAH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XILTYDXGSFVXHRPKM-NUHFFFADPSCTJSA" | "477EDF0DD2C356EF" | "NCC1=CC(=CC=C1)COCC2=CC=CO2" | ENAMINE2019Q4 | "EN300-39313" | "InChI=1S/C13H15NO2/c14-8-11-3-1-4-12(7-11)9-15-10-13-5-2-6-16-13/h1-7H,8-10,14H2" | "InChIKey=UXWFJCHWUYCJKM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39313" | "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 | 1,121 |
"2264A7EF1072C09F_D8E56A82F1FA8A54_1031_UN" | "2264A7EF1072C09F" | "[N]3(CC1=CC(=CC=C1)COCC2=CC=CO2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C24H27NO4" | 393.4816 | 9 | 0 | 4 | 53.6 | 0.375 | 540.9737 | 0.577 | 0.3333 | 0 0 | 4 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C24H27NO4/c1-3-28-24(26)23-17(2)25(22-11-5-10-21(22)23)14-18-7-4-8-19(13-18)15-27-16-20-9-6-12-29-20/h4,6-9,12-13H,3,5,10-11,14-16H2,1-2H3" | "InChIKey=MXXPAXFGQHTNFU-UHFFFAOYSA-N" | "2264A7EF1072C09F" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.649 | null | 112 | "ester 35 unfavorable_heavy_atom_count 26.6667 furan 50" | "38584AB9A23E16D5" | "[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][O:16]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]2=[CH:13][CH: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!C13H15NO2/c14-8-11-3-1-4-12(7-11)9-15-10-13-5-2-6-16-13/h1-7H,8-10,14H2<>C24H27NO4/c1-3-28-24(26)23-17(2)25(22-11-5-10-21(22)23)14-18-7-4-8-19(13-18)15-27-16-20-9-6-12-29-20/h4,6-9,12-13H,3,5,10-11,14-16H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UXWFJCHWUYCJKM-UHFFFAOYSA-N--MXXPAXFGQHTNFU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IRDFRJIQIW-MXXPAXFGQH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DLSOOQQQDZQYDKGDS-NUHFFFADPSCTJSA" | "477EDF0DD2C356EF" | "NCC1=CC(=CC=C1)COCC2=CC=CO2" | ENAMINE2019Q4 | "EN300-39313" | "InChI=1S/C13H15NO2/c14-8-11-3-1-4-12(7-11)9-15-10-13-5-2-6-16-13/h1-7H,8-10,14H2" | "InChIKey=UXWFJCHWUYCJKM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39313" | "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 | 1,122 |
"8C257A14385B9D30_8F18B6E4E067063C_1031_UN" | "8C257A14385B9D30" | "COCC1=C(C=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H25NO3" | 315.4114 | 7 | 0 | 3 | 40.46 | 0.4211 | 386.811 | 0.7722 | 0.5 | 0 0 | 3 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H25NO3/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-16-9-7-8-10-17(16)12-22-5/h7-10H,6,11-12H2,1-5H3" | "InChIKey=GPIDVOJFGYYIKY-UHFFFAOYSA-N" | "8C257A14385B9D30" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.434 | 3.675 | 35 | "ester 35" | "2EA4859921A078B8" | "[CH3:1][O:2][CH2:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][NH2:11].[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][O:2][CH2:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][N:11]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:2... | 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!C9H13NO/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7,10H2,1H3<>C19H25NO3/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-16-9-7-8-10-17(16)12-22-5/h7-10H,6,11-12H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NHRIWUULBXVLFS-UHFFFAOYSA-N--GPIDVOJFGYYIKY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FVZXRIKFDX-GPIDVOJFGY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GMZXVICCTDWUMPJHH-NUHFFFADPSCTJSA" | "56D743A93926291B" | "COCC1=C(C=CC=C1)CN" | ENAMINE2019Q4 | "EN300-31770" | "InChI=1S/C9H13NO/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7,10H2,1H3" | "InChIKey=NHRIWUULBXVLFS-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31770" | "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 | 1,123 |
"D341F6876A7678B5_C94CF6261A1FF5A0_1031_UN" | "D341F6876A7678B5" | "COCC1=C(C=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H25NO3" | 327.4224 | 7 | 0 | 3 | 40.46 | 0.45 | 427.107 | 0.7698 | 0.5 | 0 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H25NO3/c1-4-24-20(22)19-14(2)21(18-11-7-10-17(18)19)12-15-8-5-6-9-16(15)13-23-3/h5-6,8-9H,4,7,10-13H2,1-3H3" | "InChIKey=CSASUWLOIBKZSK-UHFFFAOYSA-N" | "D341F6876A7678B5" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.242 | 3.715 | 35 | "ester 35" | "DF9E36519DE60994" | "[CH3:1][O:2][CH2:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][NH2:11].[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>>[CH3:1][O:2][CH2:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][N:11]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26]... | 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!C9H13NO/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7,10H2,1H3<>C20H25NO3/c1-4-24-20(22)19-14(2)21(18-11-7-10-17(18)19)12-15-8-5-6-9-16(15)13-23-3/h5-6,8-9H,4,7,10-13H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NHRIWUULBXVLFS-UHFFFAOYSA-N--CSASUWLOIBKZSK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LYANTPPWBQ-CSASUWLOIB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VEOBWLUJMALOFHTWI-NUHFFFADPSCTJSA" | "56D743A93926291B" | "COCC1=C(C=CC=C1)CN" | ENAMINE2019Q4 | "EN300-31770" | "InChI=1S/C9H13NO/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7,10H2,1H3" | "InChIKey=NHRIWUULBXVLFS-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31770" | "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 | 1,124 |
"761F07F48A362DF1_DC33CF29C51BA176_1031_UN" | "761F07F48A362DF1" | "CCOCC1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C20H27NO3" | 329.4382 | 8 | 0 | 3 | 40.46 | 0.45 | 392.3452 | 0.7273 | 0.5 | 0 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C20H27NO3/c1-6-23-13-18-10-8-17(9-11-18)12-21-15(4)14(3)19(16(21)5)20(22)24-7-2/h8-11H,6-7,12-13H2,1-5H3" | "InChIKey=QOJMYUSXKJBORM-UHFFFAOYSA-N" | "761F07F48A362DF1" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.857 | 4.088 | 35 | "ester 35" | "601B8181A2EFF529" | "[CH3:1][CH2:2][O:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][CH2:2][O:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]2[C:36](=[C:34]([C:33](=[C:39]2[CH3:41])[C:31]([O:3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H15NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,7-8,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H27NO3/c1-6-23-13-18-10-8-17(9-11-18)12-21-15(4)14(3)19(16(21)5)20(22)24-7-2/h8-11H,6-7,12-13H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-RJZRSTLZBOUGKM-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--QOJMYUSXKJBORM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-QXOUBGSBBQ-QOJMYUSXKJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SNQRFTYPZQBJKRGCH-NUHFFFADPSCTJSA" | "05FC3A641C5A8E51" | "CCOCC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-32012" | "InChI=1S/C10H15NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,7-8,11H2,1H3" | "InChIKey=RJZRSTLZBOUGKM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-32012" | "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 | 1,125 |
"B0242BBAAD8ED3A7_9A678FEB3F6352EA_1031_UN" | "B0242BBAAD8ED3A7" | "CCOCC1=CC=C(C=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C21H27NO3" | 341.4492 | 8 | 0 | 3 | 40.46 | 0.4762 | 432.8571 | 0.7236 | 0.5 | 0 0 | 3 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H27NO3/c1-4-24-14-17-11-9-16(10-12-17)13-22-15(3)20(21(23)25-5-2)18-7-6-8-19(18)22/h9-12H,4-8,13-14H2,1-3H3" | "InChIKey=UYNGTCUSVSPKEK-UHFFFAOYSA-N" | "B0242BBAAD8ED3A7" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.665 | 4.128 | 35 | "ester 35" | "F45FB13CC8FDEB48" | "[CH3:1][CH2:2][O:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]2[CH2:35][CH2:36][CH2:37][C:38]2=O)[C:40]([CH3:42])=O>>[CH3:1][CH2:2][O:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]2[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:31... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H15NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,7-8,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27NO3/c1-4-24-14-17-11-9-16(10-12-17)13-22-15(3)20(21(23)25-5-2)18-7-6-8-19(18)22/h9-12H,4-8,13-14H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-RJZRSTLZBOUGKM-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UYNGTCUSVSPKEK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VGCNYDZHLX-UYNGTCUSVS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZMXHJAXDLNMJPTCRP-NUHFFFADPSCTJSA" | "05FC3A641C5A8E51" | "CCOCC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-32012" | "InChI=1S/C10H15NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,7-8,11H2,1H3" | "InChIKey=RJZRSTLZBOUGKM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-32012" | "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 | 1,126 |
"8614826B92E2FAAF_39E82AD8B1FDEDBF_1031_UN" | "8614826B92E2FAAF" | "[N]2(CC1CCOC1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H23NO3" | 265.3516 | 5 | 0 | 3 | 40.46 | 0.6667 | 320.5125 | 0.8093 | 0 | 0 0 | 3 | 19 | "1 0 1 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C15H23NO3/c1-5-19-15(17)14-10(2)11(3)16(12(14)4)8-13-6-7-18-9-13/h13H,5-9H2,1-4H3" | "InChIKey=OJDMZAFQIAEFAB-UHFFFAOYSA-N" | "8614826B92E2FAAF" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.206 | 2.101 | 35 | "ester 35" | "6B825C1F287031C3" | "[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][O:6][CH2:7]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]([CH3:26])[C:27]([CH3:29])=O)[C:30]([CH3:32])=O>>[N:1]2([CH2:2][CH:3]1[CH2:4][CH2:5][O:6][CH2:7]1)[C:27](=[C:25]([C:24](=[C:30]2[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29]" | 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!C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2<>C15H23NO3/c1-5-19-15(17)14-10(2)11(3)16(12(14)4)8-13-6-7-18-9-13/h13H,5-9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CINJIXGRSTYIHP-UHFFFAOYSA-N--OJDMZAFQIAEFAB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XYWVLIGWXF-OJDMZAFQIA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NNAWISDYQLLVPXURZ-NUHFFFADPSCTJSA" | "E027DF9568BCC298" | "NCC1CCOC1" | ENAMINE2019Q4 | "EN300-31754" | "InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2" | "InChIKey=CINJIXGRSTYIHP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31754" | "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 | 1,127 |
"95B78B97128B6A21_7FBC6A1A4B851E23_1031_UN" | "95B78B97128B6A21" | "[N]2(CC1CCOC1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C16H23NO3" | 277.3626 | 5 | 0 | 3 | 40.46 | 0.6875 | 359.6311 | 0.8169 | 0 | 0 0 | 3 | 20 | "1 0 1 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C16H23NO3/c1-3-20-16(18)15-11(2)17(9-12-7-8-19-10-12)14-6-4-5-13(14)15/h12H,3-10H2,1-2H3" | "InChIKey=PDVSUDNTVRUSPT-UHFFFAOYSA-N" | "95B78B97128B6A21" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.014 | 2.141 | 35 | "ester 35" | "A9A6FA68DD2794C0" | "[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][O:6][CH2:7]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]2[CH2:26][CH2:27][CH2:28][C:29]2=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][CH:3]1[CH2:4][CH2:5][O:6][CH2:7]1)[C:29]3=[C:25]([C:24](=[C:31]2[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]3" | 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!C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2<>C16H23NO3/c1-3-20-16(18)15-11(2)17(9-12-7-8-19-10-12)14-6-4-5-13(14)15/h12H,3-10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CINJIXGRSTYIHP-UHFFFAOYSA-N--PDVSUDNTVRUSPT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UCRWQVAXXG-PDVSUDNTVR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=COVLRCFIUBFAEBRHK-NUHFFFADPSCTJSA" | "E027DF9568BCC298" | "NCC1CCOC1" | ENAMINE2019Q4 | "EN300-31754" | "InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2" | "InChIKey=CINJIXGRSTYIHP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31754" | "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 | 1,128 |
"B54AE18EA334A721_515D49073B872C9A_1031_UN" | "B54AE18EA334A721" | "CC1CCN(CC1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=CS3" | "C22H32N2O2S" | 388.567 | 7 | 0 | 4 | 62.71 | 0.5909 | 494.7044 | 0.6462 | 0 | 1 0 | 4 | 27 | "1 0 1 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H32N2O2S/c1-6-26-22(25)21-16(3)17(4)24(18(21)5)14-19(20-8-7-13-27-20)23-11-9-15(2)10-12-23/h7-8,13,15,19H,6,9-12,14H2,1-5H3" | "InChIKey=GVCUBZLXYHMSEM-UHFFFAOYSA-N" | "B54AE18EA334A721" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.116 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "77911434FBDCC5B2" | "[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][NH2:10])[C:11]2=[CH:12][CH:13]=[CH:14][S:15]2.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]([CH3:43])[C:44]([CH3:46])=O)[C:47]([CH3:49])=O>>[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][N:10]2[C:44](=[C:42]([C:41](=[C:47]2[CH3:4... | 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!C12H20N2S/c1-10-4-6-14(7-5-10)11(9-13)12-3-2-8-15-12/h2-3,8,10-11H,4-7,9,13H2,1H3<>C22H32N2O2S/c1-6-26-22(25)21-16(3)17(4)24(18(21)5)14-19(20-8-7-13-27-20)23-11-9-15(2)10-12-23/h7-8,13,15,19H,6,9-12,14H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HJPGNUUFVKJORI-UHFFFAOYSA-N--GVCUBZLXYHMSEM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZJMVRCALON-GVCUBZLXYH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LRINGXBUVMCZGAKZA-NUHFFFADPSCTJSA" | "8892BC4AE2C603BD" | "CC1CCN(CC1)C(CN)C2=CC=CS2" | ENAMINE2019Q4 | "EN300-10367" | "InChI=1S/C12H20N2S/c1-10-4-6-14(7-5-10)11(9-13)12-3-2-8-15-12/h2-3,8,10-11H,4-7,9,13H2,1H3" | "InChIKey=HJPGNUUFVKJORI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10367" | "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 | 1,129 |
"6CD0241002CCAF5C_170909C5C1FFDF06_1031_UN" | "6CD0241002CCAF5C" | "CC1CCN(CC1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=CS4" | "C23H32N2O2S" | 400.578 | 7 | 0 | 4 | 62.71 | 0.6087 | 536.6954 | 0.6366 | 0 | 1 0 | 4 | 28 | "1 0 1 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C23H32N2O2S/c1-4-27-23(26)22-17(3)25(19-8-5-7-18(19)22)15-20(21-9-6-14-28-21)24-12-10-16(2)11-13-24/h6,9,14,16,20H,4-5,7-8,10-13,15H2,1-3H3" | "InChIKey=GAJPSSDPEJZGOR-UHFFFAOYSA-N" | "6CD0241002CCAF5C" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.924 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "9D5283CB88CD037D" | "[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][NH2:10])[C:11]2=[CH:12][CH:13]=[CH:14][S:15]2.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]3[CH2:43][CH2:44][CH2:45][C:46]3=O)[C:48]([CH3:50])=O>>[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][N:10]2[C:46]3=[C:42]([C:41](=[C:48]2... | 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!C12H20N2S/c1-10-4-6-14(7-5-10)11(9-13)12-3-2-8-15-12/h2-3,8,10-11H,4-7,9,13H2,1H3<>C23H32N2O2S/c1-4-27-23(26)22-17(3)25(19-8-5-7-18(19)22)15-20(21-9-6-14-28-21)24-12-10-16(2)11-13-24/h6,9,14,16,20H,4-5,7-8,10-13,15H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HJPGNUUFVKJORI-UHFFFAOYSA-N--GAJPSSDPEJZGOR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IDCJNHVFIU-GAJPSSDPEJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QXUVFWLUTKUFHMDZO-NUHFFFADPSCTJSA" | "8892BC4AE2C603BD" | "CC1CCN(CC1)C(CN)C2=CC=CS2" | ENAMINE2019Q4 | "EN300-10367" | "InChI=1S/C12H20N2S/c1-10-4-6-14(7-5-10)11(9-13)12-3-2-8-15-12/h2-3,8,10-11H,4-7,9,13H2,1H3" | "InChIKey=HJPGNUUFVKJORI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10367" | "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 | 1,130 |
"49B61B2001001A7B_F81A0F5F361D4F34_1031_UN" | "49B61B2001001A7B" | "CC1=NC(=CS1)C3=CC=C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)O3" | "C19H22N2O3S" | 358.4544 | 6 | 0 | 5 | 85.5 | 0.3684 | 477.5856 | 0.641 | 0 | 1 0 | 5 | 25 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C19H22N2O3S/c1-6-23-19(22)18-11(2)12(3)21(13(18)4)9-15-7-8-17(24-15)16-10-25-14(5)20-16/h7-8,10H,6,9H2,1-5H3" | "InChIKey=JUPQJLPNALVHSC-UHFFFAOYSA-N" | "49B61B2001001A7B" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.131 | null | 85 | "ester 35 furan 50" | "D6EC723E683AF787" | "[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH2:11][NH2:12])[O:13]2.[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>>[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][CH:9]=[C:10]([CH2:11][N:12]2[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!C9H10N2OS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h2-3,5H,4,10H2,1H3<>C19H22N2O3S/c1-6-23-19(22)18-11(2)12(3)21(13(18)4)9-15-7-8-17(24-15)16-10-25-14(5)20-16/h7-8,10H,6,9H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KYUQAHJPQLLHQR-UHFFFAOYSA-N--JUPQJLPNALVHSC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OSCDYNCRIC-JUPQJLPNAL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MMYVZNMMETVMEVHQY-NUHFFFADPSCTJSA" | "21D5FA12EF5C6013" | "CC1=NC(=CS1)C2=CC=C(CN)O2" | ENAMINE2019Q4 | "EN300-23490" | "InChI=1S/C9H10N2OS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h2-3,5H,4,10H2,1H3" | "InChIKey=KYUQAHJPQLLHQR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-23490" | "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 | 1,131 |
"C9FBB3D61256B7FE_BE4E4F9DCC65BCA8_1031_UN" | "C9FBB3D61256B7FE" | "CC1=NC(=CS1)C4=CC=C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)O4" | "C20H22N2O3S" | 370.4654 | 6 | 0 | 5 | 85.5 | 0.4 | 519.2848 | 0.6317 | 0 | 1 0 | 5 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H22N2O3S/c1-4-24-20(23)19-12(2)22(17-7-5-6-15(17)19)10-14-8-9-18(25-14)16-11-26-13(3)21-16/h8-9,11H,4-7,10H2,1-3H3" | "InChIKey=JPHAGMLIVOKQAF-UHFFFAOYSA-N" | "C9FBB3D61256B7FE" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.939 | null | 92 | "ester 35 unfavorable_heavy_atom_count 6.66667 furan 50" | "5B725063D191A6A9" | "[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH2:11][NH2:12])[O: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>>[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]4=[CH:8][CH:9]=[C:10]([CH2:11][N:12]2[C:34]3=[C:30]([C:29](=[C:36]2[CH3:38])[... | 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!C9H10N2OS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h2-3,5H,4,10H2,1H3<>C20H22N2O3S/c1-4-24-20(23)19-12(2)22(17-7-5-6-15(17)19)10-14-8-9-18(25-14)16-11-26-13(3)21-16/h8-9,11H,4-7,10H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KYUQAHJPQLLHQR-UHFFFAOYSA-N--JPHAGMLIVOKQAF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SVHJVMRFSO-JPHAGMLIVO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MVHFKOPWYZANGIOFS-NUHFFFADPSCTJSA" | "21D5FA12EF5C6013" | "CC1=NC(=CS1)C2=CC=C(CN)O2" | ENAMINE2019Q4 | "EN300-23490" | "InChI=1S/C9H10N2OS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h2-3,5H,4,10H2,1H3" | "InChIKey=KYUQAHJPQLLHQR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-23490" | "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 | 1,132 |
"A0D6154E0C0EB9AB_35EFDB7E17AA315F_1031_UN" | "A0D6154E0C0EB9AB" | "CN(C)C(=O)COC1=CC(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C21H28N2O4" | 372.4632 | 8 | 0 | 4 | 60.77 | 0.4286 | 510.4101 | 0.7025 | 0.5 | 0 0 | 4 | 27 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H28N2O4/c1-7-26-21(25)20-14(2)15(3)23(16(20)4)12-17-9-8-10-18(11-17)27-13-19(24)22(5)6/h8-11H,7,12-13H2,1-6H3" | "InChIKey=SKVPBYFESFNMET-UHFFFAOYSA-N" | "A0D6154E0C0EB9AB" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.955 | 2.862 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "E887E3C41F6E8412" | "[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][NH2:15].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][N:15]2[C:4... | 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!C11H16N2O2/c1-13(2)11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3<>C21H28N2O4/c1-7-26-21(25)20-14(2)15(3)23(16(20)4)12-17-9-8-10-18(11-17)27-13-19(24)22(5)6/h8-11H,7,12-13H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RYPPCJWNXCARPL-UHFFFAOYSA-N--SKVPBYFESFNMET-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ISQFGQZCWH-SKVPBYFESF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LHXAGITWSAOMEZGLS-NUHFFFADPSCTJSA" | "EC202E33CEEB1E78" | "CN(C)C(=O)COC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-43837" | "InChI=1S/C11H16N2O2/c1-13(2)11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3" | "InChIKey=RYPPCJWNXCARPL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43837" | "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 | 1,133 |
"2C6C378B86CE63FE_73BB9BBCEDD2C2C3_1031_UN" | "2C6C378B86CE63FE" | "CN(C)C(=O)COC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C22H28N2O4" | 384.4742 | 8 | 0 | 4 | 60.77 | 0.4545 | 552.6548 | 0.6902 | 0.5 | 0 0 | 4 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H28N2O4/c1-5-27-22(26)21-15(2)24(19-11-7-10-18(19)21)13-16-8-6-9-17(12-16)28-14-20(25)23(3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3" | "InChIKey=WZVMBWLHLLPGOK-UHFFFAOYSA-N" | "2C6C378B86CE63FE" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.763 | 2.902 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "56C7E957C09C0A7E" | "[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][NH2:15].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]2[CH2:39][CH2:40][CH2:41][C:42]2=O)[C:44]([CH3:46])=O>>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][N:15... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16N2O2/c1-13(2)11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H28N2O4/c1-5-27-22(26)21-15(2)24(19-11-7-10-18(19)21)13-16-8-6-9-17(12-16)28-14-20(25)23(3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-RYPPCJWNXCARPL-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--WZVMBWLHLLPGOK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YYSSQBSMLN-WZVMBWLHLL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UTHXBEJQORMLEDFOY-NUHFFFADPSCTJSA" | "EC202E33CEEB1E78" | "CN(C)C(=O)COC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-43837" | "InChI=1S/C11H16N2O2/c1-13(2)11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3" | "InChIKey=RYPPCJWNXCARPL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43837" | "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 | 1,134 |
"F139869B5B1CAE48_39A54CBA3DBC284C_1031_UN" | "F139869B5B1CAE48" | "CN(C)CCOC1=CC(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C21H30N2O3" | 358.4796 | 9 | 0 | 4 | 43.7 | 0.4762 | 442.9721 | 0.677 | 0.5 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H30N2O3/c1-7-25-21(24)20-15(2)16(3)23(17(20)4)14-18-9-8-10-19(13-18)26-12-11-22(5)6/h8-10,13H,7,11-12,14H2,1-6H3" | "InChIKey=KPIMYBVLCVLPAL-UHFFFAOYSA-N" | "F139869B5B1CAE48" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.494 | 3.457 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "B7AC8319170AE9BA" | "[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][O:6][C:7]1=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]1)[CH2:13][NH2:14].[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>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][O:6][C:7]1=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]1)[CH2:13][N:14]2[C:41](=[C:39]([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!C11H18N2O/c1-13(2)6-7-14-11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9,12H2,1-2H3<>C21H30N2O3/c1-7-25-21(24)20-15(2)16(3)23(17(20)4)14-18-9-8-10-19(13-18)26-12-11-22(5)6/h8-10,13H,7,11-12,14H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CJJHPYWTHROFEE-UHFFFAOYSA-N--KPIMYBVLCVLPAL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NLPJKMARED-KPIMYBVLCV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AZBGQGYMMSBQRSISN-NUHFFFADPSCTJSA" | "E06AB9F7E4FD076B" | "CN(C)CCOC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-43453" | "InChI=1S/C11H18N2O/c1-13(2)6-7-14-11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9,12H2,1-2H3" | "InChIKey=CJJHPYWTHROFEE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43453" | "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 | 1,135 |
"749E5E8EB83EB8DD_7FF10C78C7C4DBD0_1031_UN" | "749E5E8EB83EB8DD" | "CN(C)CCOC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C22H30N2O3" | 370.4906 | 9 | 0 | 4 | 43.7 | 0.5 | 484.1783 | 0.6679 | 0.5 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H30N2O3/c1-5-26-22(25)21-16(2)24(20-11-7-10-19(20)21)15-17-8-6-9-18(14-17)27-13-12-23(3)4/h6,8-9,14H,5,7,10-13,15H2,1-4H3" | "InChIKey=OQKMUQXEIWPMIP-UHFFFAOYSA-N" | "749E5E8EB83EB8DD" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.302 | 3.497 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "2D9B62CB6F7354D7" | "[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][O:6][C:7]1=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]1)[CH2:13][NH2:14].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]2[CH2:40][CH2:41][CH2:42][C:43]2=O)[C:45]([CH3:47])=O>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][O:6][C:7]1=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]1)[CH2:13][N:14]2[C:43]3=[C:3... | 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!C11H18N2O/c1-13(2)6-7-14-11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9,12H2,1-2H3<>C22H30N2O3/c1-5-26-22(25)21-16(2)24(20-11-7-10-19(20)21)15-17-8-6-9-18(14-17)27-13-12-23(3)4/h6,8-9,14H,5,7,10-13,15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CJJHPYWTHROFEE-UHFFFAOYSA-N--OQKMUQXEIWPMIP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UXYBDLLPID-OQKMUQXEIW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IRVDXDBOWZGWHTGIE-NUHFFFADPSCTJSA" | "E06AB9F7E4FD076B" | "CN(C)CCOC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-43453" | "InChI=1S/C11H18N2O/c1-13(2)6-7-14-11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9,12H2,1-2H3" | "InChIKey=CJJHPYWTHROFEE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43453" | "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 | 1,136 |
"6D7019E063F6271C_CB458BAE6F90E8C1_1031_UN" | "6D7019E063F6271C" | "COC1=C(C=CC=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H22N2O3S" | 370.4654 | 6 | 0 | 5 | 81.59 | 0.3 | 491.6768 | 0.6172 | 0.3333 | 1 0 | 5 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H22N2O3S/c1-6-25-19(23)18-12(2)13(3)22(14(18)4)20-21-16(11-26-20)15-9-7-8-10-17(15)24-5/h7-11H,6H2,1-5H3" | "InChIKey=XORSJIAJEFLWQT-UHFFFAOYSA-N" | "6D7019E063F6271C" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.333 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "234B70DD50F94DF2" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[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][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:33](=[C:31]([C:30](=[... | 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/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(H2,11,12)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22N2O3S/c1-6-25-19(23)18-12(2)13(3)22(14(18)4)20-21-16(11-26-20)15-9-7-8-10-17(15)24-5/h7-11H,6H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-DVVAVWNGAFFCNW-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--XORSJIAJEFLWQT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HXVRQQXMNV-XORSJIAJEF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AVBOQZNVIYERIHDQQ-NUHFFFADPSCTJSA" | "128A7EE3B6D1C7E6" | "COC1=C(C=CC=C1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-37442" | "InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(H2,11,12)" | "InChIKey=DVVAVWNGAFFCNW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37442" | "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 | 1,137 |
"CF18ABA372EDA3B2_8D11CB6C95E81B5D_1031_UN" | "CF18ABA372EDA3B2" | "COC1=C(C=CC=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H22N2O3S" | 382.4764 | 6 | 0 | 5 | 81.59 | 0.3333 | 533.5561 | 0.6108 | 0.3333 | 1 0 | 5 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H22N2O3S/c1-4-26-20(24)19-13(2)23(17-10-7-9-15(17)19)21-22-16(12-27-21)14-8-5-6-11-18(14)25-3/h5-6,8,11-12H,4,7,9-10H2,1-3H3" | "InChIKey=RILPMIHXICMAGK-UHFFFAOYSA-N" | "CF18ABA372EDA3B2" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.141 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "26413854E066B871" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:35]4=[C:31]([C:... | 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/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(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<>C21H22N2O3S/c1-4-26-20(24)19-13(2)23(17-10-7-9-15(17)19)21-22-16(12-27-21)14-8-5-6-11-18(14)25-3/h5-6,8,11-12H,4,7,9-10H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-DVVAVWNGAFFCNW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--RILPMIHXICMAGK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FJSTXLWWKQ-RILPMIHXIC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HIDUWXFWDPSZNWSWJ-NUHFFFADPSCTJSA" | "128A7EE3B6D1C7E6" | "COC1=C(C=CC=C1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-37442" | "InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-7(9)8-6-14-10(11)12-8/h2-6H,1H3,(H2,11,12)" | "InChIKey=DVVAVWNGAFFCNW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37442" | "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 | 1,138 |
"80BDDB456525CF59_AB48AFEBE0F57814_1031_UN" | "80BDDB456525CF59" | "[N]4(C1=NC(=CS1)C2=CC(=CC=C2)[N]3C=NN=N3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C20H20N6O2S" | 408.477 | 6 | 0 | 7 | 115.96 | 0.25 | 583.1747 | 0.5028 | 0.25 | 4 0 | 7 | 29 | "0 0 0 0 0 0" | 4 | 4 | 4 | 4 | 0 | "InChI=1S/C20H20N6O2S/c1-5-28-19(27)18-12(2)13(3)26(14(18)4)20-22-17(10-29-20)15-7-6-8-16(9-15)25-11-21-23-24-25/h6-11H,5H2,1-4H3" | "InChIKey=VITHTYVOUOAVQK-UHFFFAOYSA-N" | "80BDDB456525CF59" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.978 | null | 212 | "plus 150 ester 35 unfavorable_heavy_atom_count 26.6667" | "546632C2557DCD4F" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13]3[CH:14]=[N:15][N:16]=[N:17]3.[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>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13]3[CH:14]=[... | 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!C10H8N6S/c11-10-13-9(5-17-10)7-2-1-3-8(4-7)16-6-12-14-15-16/h1-6H,(H2,11,13)<>C20H20N6O2S/c1-5-28-19(27)18-12(2)13(3)26(14(18)4)20-22-17(10-29-20)15-7-6-8-16(9-15)25-11-21-23-24-25/h6-11H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XWIMPCROBYQYGQ-UHFFFAOYSA-N--VITHTYVOUOAVQK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JFQJVGVFID-VITHTYVOUO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FCRIIGXWDGGELYZLD-NUHFFFADPSCTJSA" | "72875AA639B45733" | "NC1=NC(=CS1)C2=CC(=CC=C2)[N]3C=NN=N3" | ENAMINE2019Q4 | "EN300-31782" | "InChI=1S/C10H8N6S/c11-10-13-9(5-17-10)7-2-1-3-8(4-7)16-6-12-14-15-16/h1-6H,(H2,11,13)" | "InChIKey=XWIMPCROBYQYGQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31782" | "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 | 1,139 |
"18B211AFFD2F0368_ED1CEF291A8D8B88_1031_UN" | "18B211AFFD2F0368" | "[N]4(C1=NC(=CS1)C2=CC(=CC=C2)[N]3C=NN=N3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C21H20N6O2S" | 420.488 | 6 | 0 | 7 | 115.96 | 0.2857 | 626.304 | 0.4918 | 0.25 | 4 0 | 7 | 30 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C21H20N6O2S/c1-3-29-20(28)19-13(2)27(18-9-5-8-16(18)19)21-23-17(11-30-21)14-6-4-7-15(10-14)26-12-22-24-25-26/h4,6-7,10-12H,3,5,8-9H2,1-2H3" | "InChIKey=CVRVGPMDOSVEFP-UHFFFAOYSA-N" | "18B211AFFD2F0368" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.786 | null | 218 | "plus 150 ester 35 unfavorable_heavy_atom_count 33.3333" | "B8F198EDC1A71AB1" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13]3[CH:14]=[N:15][N:16]=[N:17]3.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]4[CH2:33][CH2:34][CH2:35][C:36]4=O)[C:38]([CH3:40])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13]3[CH... | 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/C10H8N6S/c11-10-13-9(5-17-10)7-2-1-3-8(4-7)16-6-12-14-15-16/h1-6H,(H2,11,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H20N6O2S/c1-3-29-20(28)19-13(2)27(18-9-5-8-16(18)19)21-23-17(11-30-21)14-6-4-7-15(10-14)26-12-22-24-25-26/h4,6-7,10-12H,3,5,8-9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-XWIMPCROBYQYGQ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CVRVGPMDOSVEFP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GGEIIXIPXX-CVRVGPMDOS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OWUGZLIACPWYLQINJ-NUHFFFADPSCTJSA" | "72875AA639B45733" | "NC1=NC(=CS1)C2=CC(=CC=C2)[N]3C=NN=N3" | ENAMINE2019Q4 | "EN300-31782" | "InChI=1S/C10H8N6S/c11-10-13-9(5-17-10)7-2-1-3-8(4-7)16-6-12-14-15-16/h1-6H,(H2,11,13)" | "InChIKey=XWIMPCROBYQYGQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31782" | "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 | 1,140 |
"F70667B3AA5AB48A_3A4C838677671181_1031_UN" | "F70667B3AA5AB48A" | "[N]2(C1=C(C=CC=N1)[N](=O)=O)C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H17N3O4" | 303.317 | 4 | 0 | 5 | 89.94 | 0.3333 | 465.8982 | 0.8562 | 0 | 1 0 | 5 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C15H17N3O4/c1-5-22-15(19)13-9(2)10(3)17(11(13)4)14-12(18(20)21)7-6-8-16-14/h6-8H,5H2,1-4H3" | "InChIKey=CWUUDNDJCJPLDI-UHFFFAOYSA-N" | "F70667B3AA5AB48A" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.95 | 2.451 | 295 | "abnormal_valence 100 ester 35 nitro 60" | "A88099C247A4F12A" | "[NH2:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[N:7]1)[N:8](=[O:9])=[O:10].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]([CH3:23])[C:24]([CH3:26])=O)[C:27]([CH3:29])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[N:7]1)[N:8](=[O:9])=[O:10])[C:24](=[C:22]([C:21](=[C:27]2[CH3:29])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH3:... | 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!C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)<>C15H17N3O4/c1-5-22-15(19)13-9(2)10(3)17(11(13)4)14-12(18(20)21)7-6-8-16-14/h6-8H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BPYHGTCRXDWOIQ-UHFFFAOYSA-N--CWUUDNDJCJPLDI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GSXMNJXIEB-CWUUDNDJCJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CLIQNBLRWZURFTNMK-NUHFFFADPSCTJSA" | "E38376CBAE263EA6" | "NC1=C(C=CC=N1)[N](=O)=O" | ENAMINE2019Q4 | "EN300-67512" | "InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)" | "InChIKey=BPYHGTCRXDWOIQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-67512" | "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 | 1,141 |
"36FBD563BE226269_7C18C3448D1FE21D_1031_UN" | "36FBD563BE226269" | "[N]2(C1=C(C=CC=N1)[N](=O)=O)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C16H17N3O4" | 315.328 | 4 | 0 | 5 | 89.94 | 0.375 | 507.945 | 0.8554 | 0 | 1 0 | 5 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C16H17N3O4/c1-3-23-16(20)14-10(2)18(12-7-4-6-11(12)14)15-13(19(21)22)8-5-9-17-15/h5,8-9H,3-4,6-7H2,1-2H3" | "InChIKey=MXNRHDCPBOIEJN-UHFFFAOYSA-N" | "36FBD563BE226269" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.758 | 2.491 | 295 | "abnormal_valence 100 ester 35 nitro 60" | "23DED307E2B64D9E" | "[NH2:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[N:7]1)[N:8](=[O:9])=[O:10].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]2[CH2:23][CH2:24][CH2:25][C:26]2=O)[C:28]([CH3:30])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[N:7]1)[N:8](=[O:9])=[O:10])[C:26]3=[C:22]([C:21](=[C:28]2[CH3:30])[C:19]([O:18][CH2:17][CH3:16])=[O:20]... | 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!C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)<>C16H17N3O4/c1-3-23-16(20)14-10(2)18(12-7-4-6-11(12)14)15-13(19(21)22)8-5-9-17-15/h5,8-9H,3-4,6-7H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BPYHGTCRXDWOIQ-UHFFFAOYSA-N--MXNRHDCPBOIEJN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LEZVOGYMDN-MXNRHDCPBO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MRMVIDZBUUZRLHQEP-NUHFFFADPSCTJSA" | "E38376CBAE263EA6" | "NC1=C(C=CC=N1)[N](=O)=O" | ENAMINE2019Q4 | "EN300-67512" | "InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)" | "InChIKey=BPYHGTCRXDWOIQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-67512" | "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 | 1,142 |
"9379067F1A991124_A71793214DB33A57_1031_UN" | "9379067F1A991124" | "CC(C)CC(C)[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H29N3O2" | 331.457 | 7 | 0 | 3 | 49.05 | 0.5789 | 428.835 | 0.7237 | 0 | 1 0 | 3 | 24 | "1 0 1 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H29N3O2/c1-8-24-19(23)18-14(5)15(6)21(16(18)7)17-9-10-20-22(17)13(4)11-12(2)3/h9-10,12-13H,8,11H2,1-7H3" | "InChIKey=LOMVSRVOIGBXJW-UHFFFAOYSA-N" | "9379067F1A991124" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.967 | 4.853 | 35 | "ester 35" | "03CB3FBEF102303E" | "[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH3:6])[N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[NH2:12].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH3:6])[N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[N:12]2[C:38](=[C:36]([C:35](=[C:41]2[CH3:43])[C:33]([O... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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!C9H17N3/c1-7(2)6-8(3)12-9(10)4-5-11-12/h4-5,7-8H,6,10H2,1-3H3<>C19H29N3O2/c1-8-24-19(23)18-14(5)15(6)21(16(18)7)17-9-10-20-22(17)13(4)11-12(2)3/h9-10,12-13H,8,11H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FUJCCCHBIFUABO-UHFFFAOYSA-N--LOMVSRVOIGBXJW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OBUXTDJLTK-LOMVSRVOIG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZTNAAKSGQRVLRDXQP-NUHFFFADPSCTJSA" | "7ED8666C94F21570" | "CC(C)CC(C)[N]1N=CC=C1N" | ENAMINE2019Q4 | "EN300-38936" | "InChI=1S/C9H17N3/c1-7(2)6-8(3)12-9(10)4-5-11-12/h4-5,7-8H,6,10H2,1-3H3" | "InChIKey=FUJCCCHBIFUABO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-38936" | "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 | 1,143 |
"AB3840E3922F19DA_E143D3E3B7CBC9CB_1031_UN" | "AB3840E3922F19DA" | "CC(C)CC(C)[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H29N3O2" | 343.468 | 7 | 0 | 3 | 49.05 | 0.6 | 469.8576 | 0.7271 | 0 | 1 0 | 3 | 25 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H29N3O2/c1-6-25-20(24)19-15(5)22(17-9-7-8-16(17)19)18-10-11-21-23(18)14(4)12-13(2)3/h10-11,13-14H,6-9,12H2,1-5H3" | "InChIKey=ORSCBGVUIUTMJT-UHFFFAOYSA-N" | "AB3840E3922F19DA" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.775 | 4.893 | 35 | "ester 35" | "6E66A449272BF4FE" | "[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH3:6])[N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[NH2:12].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]2[CH2:37][CH2:38][CH2:39][C:40]2=O)[C:42]([CH3:44])=O>>[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH3:6])[N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[N:12]2[C:40]3=[C:36]([C:35](=[C:42]2[CH3:44])[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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!C9H17N3/c1-7(2)6-8(3)12-9(10)4-5-11-12/h4-5,7-8H,6,10H2,1-3H3<>C20H29N3O2/c1-6-25-20(24)19-15(5)22(17-9-7-8-16(17)19)18-10-11-21-23(18)14(4)12-13(2)3/h10-11,13-14H,6-9,12H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FUJCCCHBIFUABO-UHFFFAOYSA-N--ORSCBGVUIUTMJT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RHNCFANSWW-ORSCBGVUIU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SFDXUYUCNKKTPYLUZ-NUHFFFADPSCTJSA" | "7ED8666C94F21570" | "CC(C)CC(C)[N]1N=CC=C1N" | ENAMINE2019Q4 | "EN300-38936" | "InChI=1S/C9H17N3/c1-7(2)6-8(3)12-9(10)4-5-11-12/h4-5,7-8H,6,10H2,1-3H3" | "InChIKey=FUJCCCHBIFUABO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-38936" | "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 | 1,144 |
"F20F0AE0D9F9A6C4_F1E156164EF50C10_1031_UN" | "F20F0AE0D9F9A6C4" | "CC(=O)NC1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H24N2O3" | 328.4102 | 6 | 1 | 3 | 60.33 | 0.3684 | 445.8929 | 0.8751 | 0.5 | 0 0 | 4 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H24N2O3/c1-6-24-19(23)18-12(2)13(3)21(14(18)4)11-16-7-9-17(10-8-16)20-15(5)22/h7-10H,6,11H2,1-5H3,(H,20,22)" | "InChIKey=JSKHCBPWTUNEGR-UHFFFAOYSA-N" | "F20F0AE0D9F9A6C4" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.98 | 2.927 | 60 | "aniline_acyl_newd 25 ester 35" | "2BFE87AFFA0C8332" | "[CH3:1][C:2](=[O:3])[NH:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[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][C:2](=[O:3])[NH:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:2... | 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!C9H12N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6,10H2,1H3,(H,11,12)<>C19H24N2O3/c1-6-24-19(23)18-12(2)13(3)21(14(18)4)11-16-7-9-17(10-8-16)20-15(5)22/h7-10H,6,11H2,1-5H3,(H,20,22)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AWRGRDOODISXNB-UHFFFAOYSA-N--JSKHCBPWTUNEGR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CDVBBEZLLD-JSKHCBPWTU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LUEQKUUSDVBTGGLBC-NUHFFFADPSCTJSA" | "282EA35B97B42337" | "CC(=O)NC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-26838" | "InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6,10H2,1H3,(H,11,12)" | "InChIKey=AWRGRDOODISXNB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26838" | "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 | 1,145 |
"38DD53E591D2253C_B7B516D4B48DFF8C_1031_UN" | "38DD53E591D2253C" | "CC(=O)NC1=CC=C(C=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H24N2O3" | 340.4212 | 6 | 1 | 3 | 60.33 | 0.4 | 487.3329 | 0.8681 | 0.5 | 0 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24N2O3/c1-4-25-20(24)19-13(2)22(18-7-5-6-17(18)19)12-15-8-10-16(11-9-15)21-14(3)23/h8-11H,4-7,12H2,1-3H3,(H,21,23)" | "InChIKey=OMJFAMOYECAQGD-UHFFFAOYSA-N" | "38DD53E591D2253C" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.788 | 2.967 | 60 | "aniline_acyl_newd 25 ester 35" | "8C1F623F2E536BE8" | "[CH3:1][C:2](=[O:3])[NH:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[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>>[CH3:1][C:2](=[O:3])[NH:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]2[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/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6,10H2,1H3,(H,11,12)<>C20H24N2O3/c1-4-25-20(24)19-13(2)22(18-7-5-6-17(18)19)12-15-8-10-16(11-9-15)21-14(3)23/h8-11H,4-7,12H2,1-3H3,(H,21,23)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AWRGRDOODISXNB-UHFFFAOYSA-N--OMJFAMOYECAQGD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UFJSIIWLHW-OMJFAMOYEC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DVSBHOPEZPKJHQODO-NUHFFFADPSCTJSA" | "282EA35B97B42337" | "CC(=O)NC1=CC=C(C=C1)CN" | ENAMINE2019Q4 | "EN300-26838" | "InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6,10H2,1H3,(H,11,12)" | "InChIKey=AWRGRDOODISXNB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26838" | "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 | 1,146 |
"64D260A6EA2FA29C_5A082A81054D1576_1031_UN" | "64D260A6EA2FA29C" | "[N]2(CCNC(=O)C1=CC=CO1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H22N2O4" | 318.3718 | 7 | 1 | 4 | 73.47 | 0.4118 | 428.8164 | 0.8386 | 0 | 0 0 | 5 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H22N2O4/c1-5-22-17(21)15-11(2)12(3)19(13(15)4)9-8-18-16(20)14-7-6-10-23-14/h6-7,10H,5,8-9H2,1-4H3,(H,18,20)" | "InChIKey=XWJGBHCMUXCYLI-UHFFFAOYSA-N" | "64D260A6EA2FA29C" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 1.933 | null | 85 | "ester 35 furan 50" | "2759D799A224A09C" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][O:11]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][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][O:11]1)[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!C7H10N2O2/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)<>C17H22N2O4/c1-5-22-17(21)15-11(2)12(3)19(13(15)4)9-8-18-16(20)14-7-6-10-23-14/h6-7,10H,5,8-9H2,1-4H3,(H,18,20)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QJEGPDSCLYKTNP-UHFFFAOYSA-N--XWJGBHCMUXCYLI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OIKDCCFRLR-XWJGBHCMUX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XQICMKDLPHGLQJBWL-NUHFFFADPSCTJSA" | "83C7DFCCDC0C3A51" | "NCCNC(=O)C1=CC=CO1" | ENAMINE2019Q4 | "EN300-28769" | "InChI=1S/C7H10N2O2/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)" | "InChIKey=QJEGPDSCLYKTNP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28769" | "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 | 1,147 |
"FF78AB3CB277EB0D_1C5C6A43FF35E6EA_1031_UN" | "FF78AB3CB277EB0D" | "[N]2(CCNC(=O)C1=CC=CO1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H22N2O4" | 330.3828 | 7 | 1 | 4 | 73.47 | 0.4444 | 469.9351 | 0.8322 | 0 | 0 0 | 5 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H22N2O4/c1-3-23-18(22)16-12(2)20(14-7-4-6-13(14)16)10-9-19-17(21)15-8-5-11-24-15/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,19,21)" | "InChIKey=DSIFTNMJBPUUAD-UHFFFAOYSA-N" | "FF78AB3CB277EB0D" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 1.741 | null | 85 | "ester 35 furan 50" | "C55A787537B461E2" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][O:11]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][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[CH:10][O:11]1)[C:32]3=[C:28]([C:27](=[C:34]2[CH3:36])[C:25]([O:24][CH2:23][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!C7H10N2O2/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)<>C18H22N2O4/c1-3-23-18(22)16-12(2)20(14-7-4-6-13(14)16)10-9-19-17(21)15-8-5-11-24-15/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,19,21)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QJEGPDSCLYKTNP-UHFFFAOYSA-N--DSIFTNMJBPUUAD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AXNJRZUEJR-DSIFTNMJBP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RSFMBYNSQGHMGRONW-NUHFFFADPSCTJSA" | "83C7DFCCDC0C3A51" | "NCCNC(=O)C1=CC=CO1" | ENAMINE2019Q4 | "EN300-28769" | "InChI=1S/C7H10N2O2/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)" | "InChIKey=QJEGPDSCLYKTNP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28769" | "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 | 1,148 |
"7BFBDD02C237605C_0B5180F0A8CC1556_1031_UN" | "7BFBDD02C237605C" | "[N]3(CC1=CC(=CC=C1)OCC2=NC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C23H26N2O3" | 378.47 | 8 | 0 | 4 | 53.35 | 0.3043 | 500.2391 | 0.6142 | 0.3333 | 1 0 | 4 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C23H26N2O3/c1-5-27-23(26)22-16(2)17(3)25(18(22)4)14-19-9-8-11-21(13-19)28-15-20-10-6-7-12-24-20/h6-13H,5,14-15H2,1-4H3" | "InChIKey=LZMNLQHSEZQDET-UHFFFAOYSA-N" | "7BFBDD02C237605C" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.188 | 3.896 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "F94C75EA5945ABDC" | "[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[CH:16]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][C:11]2=[N:12][CH:13]=[CH:14][CH: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!C13H14N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h1-8H,9-10,14H2<>C23H26N2O3/c1-5-27-23(26)22-16(2)17(3)25(18(22)4)14-19-9-8-11-21(13-19)28-15-20-10-6-7-12-24-20/h6-13H,5,14-15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FZQYAAFALDBUNJ-UHFFFAOYSA-N--LZMNLQHSEZQDET-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KMEITDHIGH-LZMNLQHSEZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UKMHXVHVMCAXOHKKD-NUHFFFADPSCTJSA" | "D29E75BD718D3A71" | "NCC1=CC(=CC=C1)OCC2=NC=CC=C2" | ENAMINE2019Q4 | "EN300-40970" | "InChI=1S/C13H14N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h1-8H,9-10,14H2" | "InChIKey=FZQYAAFALDBUNJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40970" | "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 | 1,149 |
"599F14750B2C4391_4D05C03252B4E6CA_1031_UN" | "599F14750B2C4391" | "[N]3(CC1=CC(=CC=C1)OCC2=NC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C24H26N2O3" | 390.481 | 8 | 0 | 4 | 53.35 | 0.3333 | 542.2188 | 0.6063 | 0.3333 | 1 0 | 4 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C24H26N2O3/c1-3-28-24(27)23-17(2)26(22-12-7-11-21(22)23)15-18-8-6-10-20(14-18)29-16-19-9-4-5-13-25-19/h4-6,8-10,13-14H,3,7,11-12,15-16H2,1-2H3" | "InChIKey=WWKIUZYONDSBLK-UHFFFAOYSA-N" | "599F14750B2C4391" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.996 | 3.936 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "FC77D1B089D8C3D1" | "[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[CH:16]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][C:11]2=[N:12][CH:13]=[CH: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!C13H14N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h1-8H,9-10,14H2<>C24H26N2O3/c1-3-28-24(27)23-17(2)26(22-12-7-11-21(22)23)15-18-8-6-10-20(14-18)29-16-19-9-4-5-13-25-19/h4-6,8-10,13-14H,3,7,11-12,15-16H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FZQYAAFALDBUNJ-UHFFFAOYSA-N--WWKIUZYONDSBLK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BZMLFWFQEO-WWKIUZYOND-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RKHHKUNNPQDZBKCAW-NUHFFFADPSCTJSA" | "D29E75BD718D3A71" | "NCC1=CC(=CC=C1)OCC2=NC=CC=C2" | ENAMINE2019Q4 | "EN300-40970" | "InChI=1S/C13H14N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h1-8H,9-10,14H2" | "InChIKey=FZQYAAFALDBUNJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40970" | "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 | 1,150 |
"822F6952208A2700_3AF9E72DB7C49614_1031_UN" | "822F6952208A2700" | "CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)OC(=C2C(=O)C)C" | "C20H25NO6" | 375.4206 | 8 | 0 | 6 | 87.74 | 0.45 | 578.8192 | 0.6994 | 0 | 0 0 | 6 | 27 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C20H25NO6/c1-8-25-19(23)15-10(3)11(4)21(12(15)5)18-17(20(24)26-9-2)16(13(6)22)14(7)27-18/h8-9H2,1-7H3" | "InChIKey=ZLPUMCCKPWZZIV-UHFFFAOYSA-N" | "822F6952208A2700" | 0 | null | 0 | "" | "0 0 0 0 2 0" | 3.032 | null | 133 | "ester 70 unfavorable_heavy_atom_count 13.3333 furan 50" | "7D4E6B13EDA1B02B" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[O:9][C:10](=[C:11]1[C:12](=[O:13])[CH3:14])[CH3:15].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]([CH3:36])[C:37]([CH3:39])=O)[C:40]([CH3:42])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:37](=[C:35]([C:34](=[C:40]1[CH3:42])[C:32]([O:31][CH2:30][... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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/C10H13NO4/c1-4-14-10(13)8-7(5(2)12)6(3)15-9(8)11/h4,11H2,1-3H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25NO6/c1-8-25-19(23)15-10(3)11(4)21(12(15)5)18-17(20(24)26-9-2)16(13(6)22)14(7)27-18/h8-9H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-DCRWMYACLRWEAX-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--ZLPUMCCKPWZZIV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VVFVIHYNHV-ZLPUMCCKPW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ATCWMPIRCAJVTCHEL-NUHFFFADPSCTJSA" | "E33612606E85B933" | "CCOC(=O)C1=C(N)OC(=C1C(=O)C)C" | ENAMINE2019Q4 | "EN300-11146" | "InChI=1S/C10H13NO4/c1-4-14-10(13)8-7(5(2)12)6(3)15-9(8)11/h4,11H2,1-3H3" | "InChIKey=DCRWMYACLRWEAX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11146" | "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 | 1,151 |
"57E4924F3E4D61C3_7CADA7EF4DBC6588_1031_UN" | "57E4924F3E4D61C3" | "CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)OC(=C3C(=O)C)C" | "C21H25NO6" | 387.4316 | 8 | 0 | 6 | 87.74 | 0.4762 | 622.0171 | 0.687 | 0 | 0 0 | 6 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H25NO6/c1-6-26-20(24)16-11(3)22(15-10-8-9-14(15)16)19-18(21(25)27-7-2)17(12(4)23)13(5)28-19/h6-10H2,1-5H3" | "InChIKey=JZGTVGBXMIVCAY-UHFFFAOYSA-N" | "57E4924F3E4D61C3" | 0 | null | 0 | "" | "0 0 0 0 2 0" | 2.84 | null | 140 | "ester 70 unfavorable_heavy_atom_count 20 furan 50" | "A6C906E2624D4C1D" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[O:9][C:10](=[C:11]1[C:12](=[O:13])[CH3:14])[CH3:15].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]2[CH2:36][CH2:37][CH2:38][C:39]2=O)[C:41]([CH3:43])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:39]2=[C:35]([C:34](=[C:41]1[CH3:43])[C:32]([O:31][CH... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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/C10H13NO4/c1-4-14-10(13)8-7(5(2)12)6(3)15-9(8)11/h4,11H2,1-3H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25NO6/c1-6-26-20(24)16-11(3)22(15-10-8-9-14(15)16)19-18(21(25)27-7-2)17(12(4)23)13(5)28-19/h6-10H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-DCRWMYACLRWEAX-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JZGTVGBXMIVCAY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UBQVPZDRFO-JZGTVGBXMI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UMWYIIPYSSYPBZJFG-NUHFFFADPSCTJSA" | "E33612606E85B933" | "CCOC(=O)C1=C(N)OC(=C1C(=O)C)C" | ENAMINE2019Q4 | "EN300-11146" | "InChI=1S/C10H13NO4/c1-4-14-10(13)8-7(5(2)12)6(3)15-9(8)11/h4,11H2,1-3H3" | "InChIKey=DCRWMYACLRWEAX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11146" | "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 | 1,152 |
"EF9625527AD9A9D1_FEA5B14F6C6593FE_1031_UN" | "EF9625527AD9A9D1" | "[N]3(CC1=CC=C(C=C1)C(=O)N2CCCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C22H28N2O3" | 368.4748 | 6 | 0 | 3 | 51.54 | 0.4545 | 523.6509 | 0.7677 | 0.5 | 0 0 | 3 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H28N2O3/c1-5-27-22(26)20-15(2)16(3)24(17(20)4)14-18-8-10-19(11-9-18)21(25)23-12-6-7-13-23/h8-11H,5-7,12-14H2,1-4H3" | "InChIKey=HIDGIXBRCISCNJ-UHFFFAOYSA-N" | "EF9625527AD9A9D1" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.779 | 3.565 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "4313F7D733AD80BA" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]... | 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!C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2<>C22H28N2O3/c1-5-27-22(26)20-15(2)16(3)24(17(20)4)14-18-8-10-19(11-9-18)21(25)23-12-6-7-13-23/h8-11H,5-7,12-14H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PNVVNCBOVQVCIR-UHFFFAOYSA-N--HIDGIXBRCISCNJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ULDOGIRMDQ-HIDGIXBRCI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NZLRWEYQFQNKMGQJL-NUHFFFADPSCTJSA" | "276A4402B524BCD9" | "NCC1=CC=C(C=C1)C(=O)N2CCCC2" | ENAMINE2019Q4 | "EN300-27322" | "InChI=1S/C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2" | "InChIKey=PNVVNCBOVQVCIR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27322" | "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 | 1,153 |
"CC5BA328A0C0A6ED_B8F1F18D961D6062_1031_UN" | "CC5BA328A0C0A6ED" | "[N]3(CC1=CC=C(C=C1)C(=O)N2CCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C23H28N2O3" | 380.4858 | 6 | 0 | 3 | 51.54 | 0.4783 | 566.1947 | 0.7569 | 0.5 | 0 0 | 3 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C23H28N2O3/c1-3-28-23(27)21-16(2)25(20-8-6-7-19(20)21)15-17-9-11-18(12-10-17)22(26)24-13-4-5-14-24/h9-12H,3-8,13-15H2,1-2H3" | "InChIKey=NEDLFUNIIOPRGF-UHFFFAOYSA-N" | "CC5BA328A0C0A6ED" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.587 | 3.605 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "408D6FB9AF385B72" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][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!C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2<>C23H28N2O3/c1-3-28-23(27)21-16(2)25(20-8-6-7-19(20)21)15-17-9-11-18(12-10-17)22(26)24-13-4-5-14-24/h9-12H,3-8,13-15H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PNVVNCBOVQVCIR-UHFFFAOYSA-N--NEDLFUNIIOPRGF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ODVZATAQYW-NEDLFUNIIO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DEIOHUIKPQRPSEVAD-NUHFFFADPSCTJSA" | "276A4402B524BCD9" | "NCC1=CC=C(C=C1)C(=O)N2CCCC2" | ENAMINE2019Q4 | "EN300-27322" | "InChI=1S/C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2" | "InChIKey=PNVVNCBOVQVCIR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27322" | "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 | 1,154 |
"34186DD7CD240180_F25EE8CDE74EEDE0_1031_UN" | "34186DD7CD240180" | "[N]3(CC(N1CCCC1)C2=CC=CO2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H28N2O3" | 344.4528 | 7 | 0 | 4 | 47.61 | 0.55 | 452.2222 | 0.7613 | 0 | 1 0 | 4 | 25 | "1 0 1 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C20H28N2O3/c1-5-24-20(23)19-14(2)15(3)22(16(19)4)13-17(18-9-8-12-25-18)21-10-6-7-11-21/h8-9,12,17H,5-7,10-11,13H2,1-4H3" | "InChIKey=MCVPTNCYYDADCX-UHFFFAOYSA-N" | "34186DD7CD240180" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.885 | null | 85 | "ester 35 furan 50" | "34DC66C4FA0DDDC1" | "[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][O:13]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][O:13]2)[C:38](=[C:36]([C:35](=[C:41]3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16N2O/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H28N2O3/c1-5-24-20(23)19-14(2)15(3)22(16(19)4)13-17(18-9-8-12-25-18)21-10-6-7-11-21/h8-9,12,17H,5-7,10-11,13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-UYQVLFHSKHZNKC-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--MCVPTNCYYDADCX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PMOUAAJTCR-MCVPTNCYYD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AFWXDMBUDSNZSFNAN-NUHFFFADPSCTJSA" | "2B911D803E0FC2C7" | "NCC(N1CCCC1)C2=CC=CO2" | ENAMINE2019Q4 | "EN300-09957" | "InChI=1S/C10H16N2O/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2" | "InChIKey=UYQVLFHSKHZNKC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-09957" | "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 | 1,155 |
"8F126B95D049F136_B40AA80F1D361E7C_1031_UN" | "8F126B95D049F136" | "[N]3(CC(N1CCCC1)C2=CC=CO2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H28N2O3" | 356.4638 | 7 | 0 | 4 | 47.61 | 0.5714 | 493.6479 | 0.7521 | 0 | 1 0 | 4 | 26 | "1 0 1 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C21H28N2O3/c1-3-25-21(24)20-15(2)23(17-9-6-8-16(17)20)14-18(19-10-7-13-26-19)22-11-4-5-12-22/h7,10,13,18H,3-6,8-9,11-12,14H2,1-2H3" | "InChIKey=XBGFAYIDMOMKTI-UHFFFAOYSA-N" | "8F126B95D049F136" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.693 | null | 92 | "ester 35 unfavorable_heavy_atom_count 6.66667 furan 50" | "545CFE497B4BF820" | "[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][O:13]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]3[CH2:37][CH2:38][CH2:39][C:40]3=O)[C:42]([CH3:44])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][O:13]2)[C:40]4=[C:36]([C:35](=[... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16N2O/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H28N2O3/c1-3-25-21(24)20-15(2)23(17-9-6-8-16(17)20)14-18(19-10-7-13-26-19)22-11-4-5-12-22/h7,10,13,18H,3-6,8-9,11-12,14H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-UYQVLFHSKHZNKC-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--XBGFAYIDMOMKTI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JLYVUAIEYF-XBGFAYIDMO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RNUISRHAUKOOENHUQ-NUHFFFADPSCTJSA" | "2B911D803E0FC2C7" | "NCC(N1CCCC1)C2=CC=CO2" | ENAMINE2019Q4 | "EN300-09957" | "InChI=1S/C10H16N2O/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2" | "InChIKey=UYQVLFHSKHZNKC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-09957" | "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 | 1,156 |
"BC4C04C6FBE3FE4A_F511D9AC34515430_1031_UN" | "BC4C04C6FBE3FE4A" | "[N]3(C1=C(C=C(S1)C2=CC=CC=C2)C#N)C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H20N2O2S" | 364.4612 | 5 | 0 | 4 | 83.26 | 0.2381 | 553.4594 | 0.6477 | 0.3333 | 0 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H20N2O2S/c1-5-25-21(24)19-13(2)14(3)23(15(19)4)20-17(12-22)11-18(26-20)16-9-7-6-8-10-16/h6-11H,5H2,1-4H3" | "InChIKey=HSRHRWPEJRNUHR-UHFFFAOYSA-N" | "BC4C04C6FBE3FE4A" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.18 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "1B13A043872D5149" | "[NH2:1][C:2]1=[C:3]([CH:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]#[N:14].[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]3([C:2]1=[C:3]([CH:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]#[N:14])[C:31](=[C:29]([C:28](... | 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!C11H8N2S/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2<>C21H20N2O2S/c1-5-25-21(24)19-13(2)14(3)23(15(19)4)20-17(12-22)11-18(26-20)16-9-7-6-8-10-16/h6-11H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WEAZGHUZIQFNLY-UHFFFAOYSA-N--HSRHRWPEJRNUHR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LXVJBCKDWP-HSRHRWPEJR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LRISTVGKJANMQXZMH-NUHFFFADPSCTJSA" | "2CDE2CE1ED107B17" | "NC1=C(C=C(S1)C2=CC=CC=C2)C#N" | ENAMINE2019Q4 | "EN300-45475" | "InChI=1S/C11H8N2S/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2" | "InChIKey=WEAZGHUZIQFNLY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-45475" | "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 | 1,157 |
"2D779FC7EC669EB7_B345996ECE29A7AC_1031_UN" | "2D779FC7EC669EB7" | "[N]3(C1=C(C=C(S1)C2=CC=CC=C2)C#N)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H20N2O2S" | 376.4722 | 5 | 0 | 4 | 83.26 | 0.2727 | 596.3653 | 0.6408 | 0.3333 | 0 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H20N2O2S/c1-3-26-22(25)20-14(2)24(18-11-7-10-17(18)20)21-16(13-23)12-19(27-21)15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11H2,1-2H3" | "InChIKey=UDXQRKKYYPFSMX-UHFFFAOYSA-N" | "2D779FC7EC669EB7" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.988 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "D3554DC22DC93586" | "[NH2:1][C:2]1=[C:3]([CH:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]#[N:14].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]3[CH2:30][CH2:31][CH2:32][C:33]3=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]1=[C:3]([CH:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]#[N:14])[C:33]4=[C:29]([... | 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!C11H8N2S/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2<>C22H20N2O2S/c1-3-26-22(25)20-14(2)24(18-11-7-10-17(18)20)21-16(13-23)12-19(27-21)15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WEAZGHUZIQFNLY-UHFFFAOYSA-N--UDXQRKKYYPFSMX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DTHYXXSYZX-UDXQRKKYYP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DWSKCYOEUVNTTPWSZ-NUHFFFADPSCTJSA" | "2CDE2CE1ED107B17" | "NC1=C(C=C(S1)C2=CC=CC=C2)C#N" | ENAMINE2019Q4 | "EN300-45475" | "InChI=1S/C11H8N2S/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2" | "InChIKey=WEAZGHUZIQFNLY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-45475" | "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 | 1,158 |
"29A7184A72D95187_A64B9BC41C27FCEA_1031_UN" | "29A7184A72D95187" | "[N]4(CC1=C[N](N=C1C2=CC=CC=C2)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C26H27N3O2" | 413.5182 | 7 | 0 | 3 | 49.05 | 0.2308 | 587.2012 | 0.4628 | 0.5 | 1 0 | 3 | 31 | "0 0 0 0 0 0" | 4 | 4 | 4 | 4 | 0 | "InChI=1S/C26H27N3O2/c1-5-31-26(30)24-18(2)19(3)28(20(24)4)16-22-17-29(23-14-10-7-11-15-23)27-25(22)21-12-8-6-9-13-21/h6-15,17H,5,16H2,1-4H3" | "InChIKey=NXDZUCKMUKEWEL-UHFFFAOYSA-N" | "29A7184A72D95187" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.643 | 5.736 | 75 | "ester 35 unfavorable_heavy_atom_count 40" | "EA0B56A1F32ABFCA" | "[NH2:1][CH2:2][C:3]1=[CH:4][N:5]([N:6]=[C:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[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][C:3]1=[CH:4][N:5]([N:6]=[C:7]1[C:8]2=[CH:9][CH:10]=[CH:11][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!C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2<>C26H27N3O2/c1-5-31-26(30)24-18(2)19(3)28(20(24)4)16-22-17-29(23-14-10-7-11-15-23)27-25(22)21-12-8-6-9-13-21/h6-15,17H,5,16H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LWAPGZAVLLWYAC-UHFFFAOYSA-N--NXDZUCKMUKEWEL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OMTHVUXVMU-NXDZUCKMUK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WDDTVPDLHDKMMFJLT-NUHFFFADPSCTJSA" | "7F846E89C566D3CD" | "NCC1=C[N](N=C1C2=CC=CC=C2)C3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-13494" | "InChI=1S/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2" | "InChIKey=LWAPGZAVLLWYAC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13494" | "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 | 1,159 |
"3E5BC159586D4501_E01FDB06E65F0F76_1031_UN" | "3E5BC159586D4501" | "[N]4(CC1=C[N](N=C1C2=CC=CC=C2)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C27H27N3O2" | 425.5292 | 7 | 0 | 3 | 49.05 | 0.2593 | 630.391 | 0.4613 | 0.5 | 1 0 | 3 | 32 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C27H27N3O2/c1-3-32-27(31)25-19(2)29(24-16-10-15-23(24)25)17-21-18-30(22-13-8-5-9-14-22)28-26(21)20-11-6-4-7-12-20/h4-9,11-14,18H,3,10,15-17H2,1-2H3" | "InChIKey=IVUKOXSDEAPOBL-UHFFFAOYSA-N" | "3E5BC159586D4501" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.451 | 5.776 | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "3950B368AD0B0AE9" | "[NH2:1][CH2:2][C:3]1=[CH:4][N:5]([N:6]=[C:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[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][C:3]1=[CH:4][N:5]([N:6]=[C:7]1[C:8]2=[CH:9][CH:10]=[CH:11][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!C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2<>C27H27N3O2/c1-3-32-27(31)25-19(2)29(24-16-10-15-23(24)25)17-21-18-30(22-13-8-5-9-14-22)28-26(21)20-11-6-4-7-12-20/h4-9,11-14,18H,3,10,15-17H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LWAPGZAVLLWYAC-UHFFFAOYSA-N--IVUKOXSDEAPOBL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DFQWLULJBM-IVUKOXSDEA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YMVSHQSAULPYRQPHD-NUHFFFADPSCTJSA" | "7F846E89C566D3CD" | "NCC1=C[N](N=C1C2=CC=CC=C2)C3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-13494" | "InChI=1S/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2" | "InChIKey=LWAPGZAVLLWYAC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13494" | "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 | 1,160 |
"24F81A422E3AD6DC_3C130AAA658877DE_1031_UN" | "24F81A422E3AD6DC" | "[N]3(C2=NC1=C(CCC1)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C16H20N2O2S" | 304.4062 | 4 | 0 | 4 | 72.36 | 0.5 | 405.7382 | 0.7803 | 0 | 1 0 | 4 | 21 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C16H20N2O2S/c1-5-20-15(19)14-9(2)10(3)18(11(14)4)16-17-12-7-6-8-13(12)21-16/h5-8H2,1-4H3" | "InChIKey=IEMRDRIKPZHZNZ-UHFFFAOYSA-N" | "24F81A422E3AD6DC" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.363 | null | 35 | "ester 35" | "EBC67C5C73FBB4CF" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8]1)[S:9]2.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]([CH3:25])[C:26]([CH3:28])=O)[C:29]([CH3:31])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8]1)[S:9]2)[C:26](=[C:24]([C:23](=[C:29]3[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]... | 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!C6H8N2S/c7-6-8-4-2-1-3-5(4)9-6/h1-3H2,(H2,7,8)<>C16H20N2O2S/c1-5-20-15(19)14-9(2)10(3)18(11(14)4)16-17-12-7-6-8-13(12)21-16/h5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HUKBELGUWQLEFD-UHFFFAOYSA-N--IEMRDRIKPZHZNZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MLTSMNXYKW-IEMRDRIKPZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MWNYKPRTBXQZDMRFE-NUHFFFADPSCTJSA" | "E5DCFFE7BCC958F9" | "NC2=NC1=C(CCC1)S2" | ENAMINE2019Q4 | "EN300-14389" | "InChI=1S/C6H8N2S/c7-6-8-4-2-1-3-5(4)9-6/h1-3H2,(H2,7,8)" | "InChIKey=HUKBELGUWQLEFD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14389" | "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 | 1,161 |
"3242032E28B16DEF_7A474A689FF08442_1031_UN" | "3242032E28B16DEF" | "[N]3(C2=NC1=C(CCC1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C17H20N2O2S" | 316.4172 | 4 | 0 | 4 | 72.36 | 0.5294 | 446.3749 | 0.7784 | 0 | 1 0 | 4 | 22 | "0 0 0 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C17H20N2O2S/c1-3-21-16(20)15-10(2)19(13-8-4-6-11(13)15)17-18-12-7-5-9-14(12)22-17/h3-9H2,1-2H3" | "InChIKey=PEOGCYQGVYBFAU-UHFFFAOYSA-N" | "3242032E28B16DEF" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.171 | null | 35 | "ester 35" | "3D8698699D24BF39" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8]1)[S:9]2.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]3[CH2:25][CH2:26][CH2:27][C:28]3=O)[C:30]([CH3:32])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8]1)[S:9]2)[C:28]4=[C:24]([C:23](=[C:30]3[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH... | 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!C6H8N2S/c7-6-8-4-2-1-3-5(4)9-6/h1-3H2,(H2,7,8)<>C17H20N2O2S/c1-3-21-16(20)15-10(2)19(13-8-4-6-11(13)15)17-18-12-7-5-9-14(12)22-17/h3-9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HUKBELGUWQLEFD-UHFFFAOYSA-N--PEOGCYQGVYBFAU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GIYYFHDSAN-PEOGCYQGVY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KYKMXRGOBXDVLTZET-NUHFFFADPSCTJSA" | "E5DCFFE7BCC958F9" | "NC2=NC1=C(CCC1)S2" | ENAMINE2019Q4 | "EN300-14389" | "InChI=1S/C6H8N2S/c7-6-8-4-2-1-3-5(4)9-6/h1-3H2,(H2,7,8)" | "InChIKey=HUKBELGUWQLEFD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14389" | "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 | 1,162 |
"F4564D2EEE6E2908_E3D88DB4878650BF_1031_UN" | "F4564D2EEE6E2908" | "COC1=CC=C(C=C1)C(=O)C3=C([N]2C(=C(C(=C2C)C(OCC)=O)C)C)SC4=C3CCCC4" | "C26H29NO4S" | 451.5794 | 7 | 0 | 5 | 85.77 | 0.3846 | 678.738 | 0.5 | 0.3333 | 0 0 | 5 | 32 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C26H29NO4S/c1-6-31-26(29)22-15(2)16(3)27(17(22)4)25-23(20-9-7-8-10-21(20)32-25)24(28)18-11-13-19(30-5)14-12-18/h11-14H,6-10H2,1-5H3" | "InChIKey=ZFJJUBWPHISCMV-UHFFFAOYSA-N" | "F4564D2EEE6E2908" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.77 | null | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "16E82FD2B6B4055C" | "[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]2=[C:12]([NH2:13])[S:14][C:15]3=[C:16]2[CH2:17][CH2:18][CH2:19][CH2:20]3.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11... | 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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3<>C26H29NO4S/c1-6-31-26(29)22-15(2)16(3)27(17(22)4)25-23(20-9-7-8-10-21(20)32-25)24(28)18-11-13-19(30-5)14-12-18/h11-14H,6-10H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IQHWZRXYZAPXKD-UHFFFAOYSA-N--ZFJJUBWPHISCMV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KKRNGCVMUL-ZFJJUBWPHI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WWLRLFVOIHVFRCSTZ-NUHFFFADPSCTJSA" | "3A1778F95EC77F98" | "COC1=CC=C(C=C1)C(=O)C2=C(N)SC3=C2CCCC3" | ENAMINE2019Q4 | "EN300-11434" | "InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3" | "InChIKey=IQHWZRXYZAPXKD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11434" | "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 | 1,163 |
"002047D288A6A7FC_A58CCD767DFEA323_1031_UN" | "002047D288A6A7FC" | "COC1=CC=C(C=C1)C(=O)C4=C([N]2C3=C(C(=C2C)C(OCC)=O)CCC3)SC5=C4CCCC5" | "C27H29NO4S" | 463.5904 | 7 | 0 | 5 | 85.77 | 0.4074 | 722.9099 | 0.4935 | 0.3333 | 0 0 | 5 | 33 | "0 0 0 0 0 0" | 3 | 5 | 5 | 3 | 2 | "InChI=1S/C27H29NO4S/c1-4-32-27(30)23-16(2)28(21-10-7-9-19(21)23)26-24(20-8-5-6-11-22(20)33-26)25(29)17-12-14-18(31-3)15-13-17/h12-15H,4-11H2,1-3H3" | "InChIKey=OUQKFFYZLUVLOV-UHFFFAOYSA-N" | "002047D288A6A7FC" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.578 | null | 88 | "ester 35 unfavorable_heavy_atom_count 53.3333" | "4B9885A6D967D9B7" | "[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]2=[C:12]([NH2:13])[S:14][C:15]3=[C:16]2[CH2:17][CH2:18][CH2:19][CH2:20]3.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]4[CH2:45][CH2:46][CH2:47][C:48]4=O)[C:50]([CH3:52])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10]... | 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!C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3<>C27H29NO4S/c1-4-32-27(30)23-16(2)28(21-10-7-9-19(21)23)26-24(20-8-5-6-11-22(20)33-26)25(29)17-12-14-18(31-3)15-13-17/h12-15H,4-11H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IQHWZRXYZAPXKD-UHFFFAOYSA-N--OUQKFFYZLUVLOV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YZXYNGHIDU-OUQKFFYZLU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SMFVLNQSFZOZNXWHJ-NUHFFFADPSCTJSA" | "3A1778F95EC77F98" | "COC1=CC=C(C=C1)C(=O)C2=C(N)SC3=C2CCCC3" | ENAMINE2019Q4 | "EN300-11434" | "InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3" | "InChIKey=IQHWZRXYZAPXKD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11434" | "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 | 1,164 |
"AAC6BCB51638BE8B_E96A286EB284F70C_1031_UN" | "AAC6BCB51638BE8B" | "[N]3(C1=C(C(=N[NH]1)N2CCOCC2)C#N)C(=C(C(=C3C)C(OCC)=O)C)C" | "C18H23N5O3" | 357.4114 | 5 | 1 | 6 | 96.17 | 0.5 | 558.2749 | 0.8836 | 0 | 2 0 | 7 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C18H23N5O3/c1-5-26-18(24)15-11(2)12(3)23(13(15)4)17-14(10-19)16(20-21-17)22-6-8-25-9-7-22/h5-9H2,1-4H3,(H,20,21)" | "InChIKey=YKLAGEAMJLXINT-UHFFFAOYSA-N" | "AF122D13523CD4A0" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.619 | 1.88 | 92 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667" | "79CEA2093DEB1435" | "[NH2:1][C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]#[N:15].[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>>[N:1]3([C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]#[N:15])[C:34](=[C:32]([C:31... | 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!C8H11N5O/c9-5-6-7(10)11-12-8(6)13-1-3-14-4-2-13/h1-4H2,(H3,10,11,12)<>C18H23N5O3/c1-5-26-18(24)15-11(2)12(3)23(13(15)4)17-14(10-19)16(20-21-17)22-6-8-25-9-7-22/h5-9H2,1-4H3,(H,20,21)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GBLMKEBHZNMGPD-UHFFFAOYSA-N--YKLAGEAMJLXINT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WADGKEKLLJ-YKLAGEAMJL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UQFVASAXWASIKDZAB-NUHFFFADPSCTJSA" | "30A5DD236BC5D82B" | "NC1=C(C(=N[NH]1)N2CCOCC2)C#N" | ENAMINE2019Q4 | "EN300-13803" | "InChI=1S/C8H11N5O/c9-5-6-7(10)11-12-8(6)13-1-3-14-4-2-13/h1-4H2,(H3,10,11,12)" | "InChIKey=GBLMKEBHZNMGPD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13803" | "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 | 1,165 |
"C22FE48B08858C94_AF3E68AC48FC0490_1031_UN" | "C22FE48B08858C94" | "[N]3(C1=C(C(=N[NH]1)N2CCOCC2)C#N)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C19H23N5O3" | 369.4224 | 5 | 1 | 6 | 96.17 | 0.5263 | 601.3977 | 0.8699 | 0 | 2 0 | 7 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C19H23N5O3/c1-3-27-19(25)16-12(2)24(15-6-4-5-13(15)16)18-14(11-20)17(21-22-18)23-7-9-26-10-8-23/h3-10H2,1-2H3,(H,21,22)" | "InChIKey=UFASSPZMBHEGCK-UHFFFAOYSA-N" | "C22FE48B08858C94" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.427 | 1.92 | 98 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333" | "56C34374B3EE3B73" | "[NH2:1][C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]#[N:15].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]3[CH2:33][CH2:34][CH2:35][C:36]3=O)[C:38]([CH3:40])=O>>[N:1]3([C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]#[N:15])[C:36]4=[C:32]... | 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!C8H11N5O/c9-5-6-7(10)11-12-8(6)13-1-3-14-4-2-13/h1-4H2,(H3,10,11,12)<>C19H23N5O3/c1-3-27-19(25)16-12(2)24(15-6-4-5-13(15)16)18-14(11-20)17(21-22-18)23-7-9-26-10-8-23/h3-10H2,1-2H3,(H,21,22)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GBLMKEBHZNMGPD-UHFFFAOYSA-N--UFASSPZMBHEGCK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XMQMHXIFXJ-UFASSPZMBH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WJNUEPXBCZXSRSPPH-NUHFFFADPSCTJSA" | "30A5DD236BC5D82B" | "NC1=C(C(=N[NH]1)N2CCOCC2)C#N" | ENAMINE2019Q4 | "EN300-13803" | "InChI=1S/C8H11N5O/c9-5-6-7(10)11-12-8(6)13-1-3-14-4-2-13/h1-4H2,(H3,10,11,12)" | "InChIKey=GBLMKEBHZNMGPD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13803" | "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 | 1,166 |
"A3370CC72E671DEB_18B998494DACD407_1031_UN" | "A3370CC72E671DEB" | "[N]4(C2=C1C3=C(SC1=NC=N2)CCC3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C19H21N3O2S" | 355.4538 | 4 | 0 | 5 | 85.25 | 0.4211 | 518.8977 | 0.6813 | 0 | 2 0 | 5 | 25 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C19H21N3O2S/c1-5-24-19(23)15-10(2)11(3)22(12(15)4)17-16-13-7-6-8-14(13)25-18(16)21-9-20-17/h9H,5-8H2,1-4H3" | "InChIKey=LWOKODXDUVDBJN-UHFFFAOYSA-N" | "A3370CC72E671DEB" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.684 | null | 85 | "plus 50 ester 35" | "BDAF038E22C5DFA2" | "[NH2:1][C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][CH:9]=[N:10]2)[CH2:11][CH2:12][CH2:13]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]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][CH:9]=[N:10]2)[CH2:11][CH2:12][CH2:13]3)[C:31](=[C:29]([C:28](=[C:34]4[CH3:3... | 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!C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)<>C19H21N3O2S/c1-5-24-19(23)15-10(2)11(3)22(12(15)4)17-16-13-7-6-8-14(13)25-18(16)21-9-20-17/h9H,5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VHROFEHOOFIVDR-UHFFFAOYSA-N--LWOKODXDUVDBJN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WGBGNGBCBC-LWOKODXDUV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DSMINWOTSHKNOENDX-NUHFFFADPSCTJSA" | "C1766D0494EDFB20" | "NC2=C1C3=C(SC1=NC=N2)CCC3" | ENAMINE2019Q4 | "EN300-13859" | "InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)" | "InChIKey=VHROFEHOOFIVDR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13859" | "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 | 1,167 |
"12D332914B5B74BB_5EEDD88BB7D4279B_1031_UN" | "12D332914B5B74BB" | "[N]4(C2=C1C3=C(SC1=NC=N2)CCC3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C20H21N3O2S" | 367.4648 | 4 | 0 | 5 | 85.25 | 0.45 | 561.1744 | 0.6711 | 0 | 2 0 | 5 | 26 | "0 0 0 0 0 0" | 2 | 5 | 5 | 3 | 2 | "InChI=1S/C20H21N3O2S/c1-3-25-20(24)16-11(2)23(14-8-4-6-12(14)16)18-17-13-7-5-9-15(13)26-19(17)22-10-21-18/h10H,3-9H2,1-2H3" | "InChIKey=GVPWBTHUULHMHG-UHFFFAOYSA-N" | "12D332914B5B74BB" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.492 | null | 92 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667" | "F6977B5242C59DD8" | "[NH2:1][C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][CH:9]=[N:10]2)[CH2:11][CH2:12][CH2:13]3.[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]4[CH2:30][CH2:31][CH2:32][C:33]4=O)[C:35]([CH3:37])=O>>[N:1]4([C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][CH:9]=[N:10]2)[CH2:11][CH2:12][CH2:13]3)[C:33]5=[C:29]([C:28](=[C:35]4... | 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!C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)<>C20H21N3O2S/c1-3-25-20(24)16-11(2)23(14-8-4-6-12(14)16)18-17-13-7-5-9-15(13)26-19(17)22-10-21-18/h10H,3-9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VHROFEHOOFIVDR-UHFFFAOYSA-N--GVPWBTHUULHMHG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JSJXZJFXNC-GVPWBTHUUL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FURZVAVWNOJECHKUE-NUHFFFADPSCTJSA" | "C1766D0494EDFB20" | "NC2=C1C3=C(SC1=NC=N2)CCC3" | ENAMINE2019Q4 | "EN300-13859" | "InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)" | "InChIKey=VHROFEHOOFIVDR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13859" | "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 | 1,168 |
"A215723C9AFE232B_07F4DAB4219C3A42_1031_UN" | "A215723C9AFE232B" | "CC3=CC=C(C[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)S3" | "C19H23N3O2S" | 357.4696 | 6 | 0 | 4 | 77.29 | 0.3684 | 477.5856 | 0.6412 | 0 | 1 0 | 4 | 25 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C19H23N3O2S/c1-6-24-19(23)18-13(3)14(4)22(15(18)5)17-9-10-20-21(17)11-16-8-7-12(2)25-16/h7-10H,6,11H2,1-5H3" | "InChIKey=DEIMUSYBGYTKOK-UHFFFAOYSA-N" | "A215723C9AFE232B" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.272 | null | 35 | "ester 35" | "87BC7D9A28C0F82B" | "[CH3:1][C:2]2=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[NH2:12])[S:13]2.[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][C:2]3=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[N:12]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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!C9H11N3S/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3<>C19H23N3O2S/c1-6-24-19(23)18-13(3)14(4)22(15(18)5)17-9-10-20-21(17)11-16-8-7-12(2)25-16/h7-10H,6,11H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GPKHLDABWOXFTP-UHFFFAOYSA-N--DEIMUSYBGYTKOK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OSVNYWSZLC-DEIMUSYBGY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OHEXLGSTJSEQENGWQ-NUHFFFADPSCTJSA" | "DE3B2FF9F8DD1565" | "CC2=CC=C(C[N]1N=CC=C1N)S2" | ENAMINE2019Q4 | "EN300-13031" | "InChI=1S/C9H11N3S/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3" | "InChIKey=GPKHLDABWOXFTP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13031" | "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 | 1,169 |
"1E59889B264636B7_41A09A76DBE4C9DE_1031_UN" | "1E59889B264636B7" | "CC4=CC=C(C[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)S4" | "C20H23N3O2S" | 369.4806 | 6 | 0 | 4 | 77.29 | 0.4 | 519.2848 | 0.6323 | 0 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H23N3O2S/c1-4-25-20(24)19-14(3)23(17-7-5-6-16(17)19)18-10-11-21-22(18)12-15-9-8-13(2)26-15/h8-11H,4-7,12H2,1-3H3" | "InChIKey=IODWXZZMTXRLJB-UHFFFAOYSA-N" | "1E59889B264636B7" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.08 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "FA2716812ED14962" | "[CH3:1][C:2]2=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[NH2:12])[S:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][C:2]4=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[N:8]=[CH:9][CH:10]=[C:11]1[N:12]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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!C9H11N3S/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3<>C20H23N3O2S/c1-4-25-20(24)19-14(3)23(17-7-5-6-16(17)19)18-10-11-21-22(18)12-15-9-8-13(2)26-15/h8-11H,4-7,12H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GPKHLDABWOXFTP-UHFFFAOYSA-N--IODWXZZMTXRLJB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AARYYMYGVG-IODWXZZMTX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FTHTXAKFPRQHJXQTN-NUHFFFADPSCTJSA" | "DE3B2FF9F8DD1565" | "CC2=CC=C(C[N]1N=CC=C1N)S2" | ENAMINE2019Q4 | "EN300-13031" | "InChI=1S/C9H11N3S/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12/h2-5H,6,10H2,1H3" | "InChIKey=GPKHLDABWOXFTP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13031" | "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 | 1,170 |
"19065C72BAF64381_4349E6CC7763C30A_1031_UN" | "19065C72BAF64381" | "CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)O)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C21H23N3O6S" | 445.4892 | 10 | 1 | 9 | 156.81 | 0.381 | 725.1487 | 0.6042 | 0 | 1 1 | 9 | 31 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H23N3O6S/c1-6-29-20(27)15-8-14(9-22)19(31-10-16(25)26)23-18(15)24-12(4)11(3)17(13(24)5)21(28)30-7-2/h8H,6-7,10H2,1-5H3,(H,25,26)" | "InChIKey=QAKANEBVHRTLCT-UHFFFAOYSA-N" | "19065C72BAF64381" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.088 | 3.047 | 165 | "alkylthio_N_aromatic 20 ester 105 unfavorable_heavy_atom_count 40" | "E28ABC52051E8810" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([C:10](=[CH:11]1)[C:12]#[N:13])[S:14][CH2:15][C:16](=[O:17])[OH:18])[NH2:19].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([C:10](=[CH:11]1)[C:12]#[N:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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!C11H11N3O4S/c1-2-18-11(17)7-3-6(4-12)10(14-9(7)13)19-5-8(15)16/h3H,2,5H2,1H3,(H2,13,14)(H,15,16)<>C21H23N3O6S/c1-6-29-20(27)15-8-14(9-22)19(31-10-16(25)26)23-18(15)24-12(4)11(3)17(13(24)5)21(28)30-7-2/h8H,6-7,10H2,1-5H3,(H,25,26)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MDMCTGJEADKMHO-UHFFFAOYSA-N--QAKANEBVHRTLCT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-TWGUAWCIEF-QAKANEBVHR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SLOHOSYHUCAKANBRS-NUHFFFADPSCTJSA" | "9A861381AE22EC2D" | "CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)O)N" | ENAMINE2019Q4 | "EN300-12227" | "InChI=1S/C11H11N3O4S/c1-2-18-11(17)7-3-6(4-12)10(14-9(7)13)19-5-8(15)16/h3H,2,5H2,1H3,(H2,13,14)(H,15,16)" | "InChIKey=MDMCTGJEADKMHO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-12227" | "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 | 1,171 |
"B38B4905F378B811_051DA60E8D1B3096_1031_UN" | "B38B4905F378B811" | "CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)O)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C22H23N3O6S" | 457.5002 | 10 | 1 | 9 | 156.81 | 0.4091 | 770.0102 | 0.5898 | 0 | 1 1 | 9 | 32 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H23N3O6S/c1-4-30-21(28)15-9-13(10-23)20(32-11-17(26)27)24-19(15)25-12(3)18(22(29)31-5-2)14-7-6-8-16(14)25/h9H,4-8,11H2,1-3H3,(H,26,27)" | "InChIKey=UKMDHOACPBLKML-UHFFFAOYSA-N" | "B38B4905F378B811" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 2.896 | 3.087 | 172 | "alkylthio_N_aromatic 20 ester 105 unfavorable_heavy_atom_count 46.6667" | "C416680AD7D48168" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([C:10](=[CH:11]1)[C:12]#[N:13])[S:14][CH2:15][C:16](=[O:17])[OH:18])[NH2:19].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]2[CH2:38][CH2:39][CH2:40][C:41]2=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([C:10](=[CH:11]1)[C:1... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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/C11H11N3O4S/c1-2-18-11(17)7-3-6(4-12)10(14-9(7)13)19-5-8(15)16/h3H,2,5H2,1H3,(H2,13,14)(H,15,16)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H23N3O6S/c1-4-30-21(28)15-9-13(10-23)20(32-11-17(26)27)24-19(15)25-12(3)18(22(29)31-5-2)14-7-6-8-16(14)25/h9H,4-8,11H2,1-3H3,(H,26,27)/d... | "Long-RInChIKey=SA-FUHFF-MDMCTGJEADKMHO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UKMDHOACPBLKML-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-QSTNGELOAA-UKMDHOACPB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KYQQLEWEWZQECEMAC-NUHFFFADPSCTJSA" | "9A861381AE22EC2D" | "CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)O)N" | ENAMINE2019Q4 | "EN300-12227" | "InChI=1S/C11H11N3O4S/c1-2-18-11(17)7-3-6(4-12)10(14-9(7)13)19-5-8(15)16/h3H,2,5H2,1H3,(H2,13,14)(H,15,16)" | "InChIKey=MDMCTGJEADKMHO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-12227" | "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 | 1,172 |
"FFD8F7A8E09D89B1_89500491F7BA71D3_1031_UN" | "FFD8F7A8E09D89B1" | "[N]2(CCC1=CC=CO1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C16H21NO3" | 275.3468 | 6 | 0 | 3 | 44.37 | 0.4375 | 333.6837 | 0.7987 | 0 | 0 0 | 3 | 20 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C16H21NO3/c1-5-19-16(18)15-11(2)12(3)17(13(15)4)9-8-14-7-6-10-20-14/h6-7,10H,5,8-9H2,1-4H3" | "InChIKey=RYTBYGFASSBLTB-UHFFFAOYSA-N" | "FFD8F7A8E09D89B1" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.581 | null | 85 | "ester 35 furan 50" | "EDC3D7806D02C560" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[CH:7][O:8]1.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]([CH3:25])[C:26]([CH3:28])=O)[C:29]([CH3:31])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[CH:7][O:8]1)[C:26](=[C:24]([C:23](=[C:29]2[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]" | 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!C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2<>C16H21NO3/c1-5-19-16(18)15-11(2)12(3)17(13(15)4)9-8-14-7-6-10-20-14/h6-7,10H,5,8-9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZQSLNSHMUQXSQJ-UHFFFAOYSA-N--RYTBYGFASSBLTB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HPFQRDUYDA-RYTBYGFASS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GXIIYCXKTHWBHEIKA-NUHFFFADPSCTJSA" | "509FF1DC2EFB5EF4" | "NCCC1=CC=CO1" | ENAMINE2019Q4 | "EN300-11959" | "InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2" | "InChIKey=ZQSLNSHMUQXSQJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11959" | "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 | 1,173 |
"E4F98E8E7DB31AC7_CF0444530DC2824F_1031_UN" | "E4F98E8E7DB31AC7" | "[N]2(CCC1=CC=CO1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C17H21NO3" | 287.3578 | 6 | 0 | 3 | 44.37 | 0.4706 | 373.0467 | 0.8044 | 0 | 0 0 | 3 | 21 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C17H21NO3/c1-3-20-17(19)16-12(2)18(15-8-4-7-14(15)16)10-9-13-6-5-11-21-13/h5-6,11H,3-4,7-10H2,1-2H3" | "InChIKey=VCWAZGFIYPVGMY-UHFFFAOYSA-N" | "E4F98E8E7DB31AC7" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.389 | null | 85 | "ester 35 furan 50" | "0DEEB29FED496F83" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[CH:7][O:8]1.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]2[CH2:25][CH2:26][CH2:27][C:28]2=O)[C:30]([CH3:32])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[CH:7][O:8]1)[C:28]3=[C:24]([C:23](=[C:30]2[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH2:27]3" | 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!C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2<>C17H21NO3/c1-3-20-17(19)16-12(2)18(15-8-4-7-14(15)16)10-9-13-6-5-11-21-13/h5-6,11H,3-4,7-10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZQSLNSHMUQXSQJ-UHFFFAOYSA-N--VCWAZGFIYPVGMY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VYBKMFLVOJ-VCWAZGFIYP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YNWRXKRFZZBVIIRJK-NUHFFFADPSCTJSA" | "509FF1DC2EFB5EF4" | "NCCC1=CC=CO1" | ENAMINE2019Q4 | "EN300-11959" | "InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2" | "InChIKey=ZQSLNSHMUQXSQJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11959" | "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 | 1,174 |
"F1658938A053CFBB_BC3445411EA2C792_1031_UN" | "F1658938A053CFBB" | "CC1=CC(=C(C=C1)C3=NN=C([N]2C(=C(C(=C2C)C(OCC)=O)C)C)[NH]3)C" | "C20H24N4O2" | 352.4352 | 5 | 1 | 4 | 72.8 | 0.35 | 502.2029 | 0.6845 | 0.3333 | 2 0 | 5 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H24N4O2/c1-7-26-19(25)17-13(4)14(5)24(15(17)6)20-21-18(22-23-20)16-9-8-11(2)10-12(16)3/h8-10H,7H2,1-6H3,(H,21,22,23)" | "InChIKey=GEUOLYRIOLWOPF-UHFFFAOYSA-N" | "F1658938A053CFBB" | 1 | 5 | 0 | "" | "0 0 0 0 0 0" | 5.928 | 4.871 | 92 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667" | "BDFEAE60BC0AB1CB" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[C:8]2=[N:9][N:10]=[C:11]([NH2:12])[NH:13]2)[CH3:15].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[C:8]3=[N:9][N:10]=[C:11]([N:12]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:4... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H24N4O2/c1-7-26-19(25)17-13(4)14(5)24(15(17)6)20-21-18(22-23-20)16-9-8-11(2)10-12(16)3/h8-10H,7H2,1-6H3,(H,21,22,23)/d+" | "Long-RInChIKey=SA-FUHFF-YHTHMFVYJZWWRQ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--GEUOLYRIOLWOPF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IUTQHWHROU-GEUOLYRIOL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZOKAPBHYVJXBLKKLF-NUHFFFADPSCTJSA" | "65FBB00CC7E3E8B5" | "CC1=CC(=C(C=C1)C2=NN=C(N)[NH]2)C" | ENAMINE2019Q4 | "EN300-14923" | "InChI=1S/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)" | "InChIKey=YHTHMFVYJZWWRQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14923" | "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 | 1,175 |
"E123EE51609F99CB_FA600583E4DA340E_1031_UN" | "E123EE51609F99CB" | "CC1=CC(=C(C=C1)C4=NN=C([N]2C3=C(C(=C2C)C(OCC)=O)CCC3)[NH]4)C" | "C21H24N4O2" | 364.4462 | 5 | 1 | 4 | 72.8 | 0.381 | 544.2746 | 0.6889 | 0.3333 | 2 0 | 5 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H24N4O2/c1-5-27-20(26)18-14(4)25(17-8-6-7-16(17)18)21-22-19(23-24-21)15-10-9-12(2)11-13(15)3/h9-11H,5-8H2,1-4H3,(H,22,23,24)" | "InChIKey=OXPYZLFSRYLJHE-UHFFFAOYSA-N" | "E123EE51609F99CB" | 1 | 5 | 0 | "" | "0 0 0 0 0 0" | 5.736 | 4.911 | 98 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333" | "704FB2424BCA0F30" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[C:8]2=[N:9][N:10]=[C:11]([NH2:12])[NH:13]2)[CH3:15].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]3[CH2:34][CH2:35][CH2:36][C:37]3=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[C:8]4=[N:9][N:10]=[C:11]([N:12]2[C:37]3=[C:33]([C:32](=[C:39]2... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{11 {}}} {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/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H24N4O2/c1-5-27-20(26)18-14(4)25(17-8-6-7-16(17)18)21-22-19(23-24-21)15-10-9-12(2)11-13(15)3/h9-11H,5-8H2,1-4H3,(H,22,23,24)/d+" | "Long-RInChIKey=SA-FUHFF-YHTHMFVYJZWWRQ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--OXPYZLFSRYLJHE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-TVLMZAZQBQ-OXPYZLFSRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NDMDXSKKXUMVLDJMD-NUHFFFADPSCTJSA" | "65FBB00CC7E3E8B5" | "CC1=CC(=C(C=C1)C2=NN=C(N)[NH]2)C" | ENAMINE2019Q4 | "EN300-14923" | "InChI=1S/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)" | "InChIKey=YHTHMFVYJZWWRQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14923" | "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 | 1,176 |
"08226E2284B6EBB3_277BF0848BD9BDE1_1031_UN" | "08226E2284B6EBB3" | "[N]3(CC1=NC(=CS1)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H22N2O2S" | 354.466 | 6 | 0 | 4 | 72.36 | 0.3 | 454.9771 | 0.6327 | 0.3333 | 1 0 | 4 | 25 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H22N2O2S/c1-5-24-20(23)19-13(2)14(3)22(15(19)4)11-18-21-17(12-25-18)16-9-7-6-8-10-16/h6-10,12H,5,11H2,1-4H3" | "InChIKey=TXXKVHBJMFMSTA-UHFFFAOYSA-N" | "08226E2284B6EBB3" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.195 | null | 35 | "ester 35" | "6E7E59830568D50E" | "[NH2:1][CH2:2][C:3]1=[N:4][C:5](=[CH:6][S:7]1)[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]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([CH2:2][C:3]1=[N:4][C:5](=[CH:6][S:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H10N2S/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22N2O2S/c1-5-24-20(23)19-13(2)14(3)22(15(19)4)11-18-21-17(12-25-18)16-9-7-6-8-10-16/h6-10,12H,5,11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-AFSCUDNEJWEMEA-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--TXXKVHBJMFMSTA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CRJLOMKBDG-TXXKVHBJMF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NTVALLIMQYFILSGGT-NUHFFFADPSCTJSA" | "FEB405C9529892C6" | "NCC1=NC(=CS1)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-38903" | "InChI=1S/C10H10N2S/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2" | "InChIKey=AFSCUDNEJWEMEA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-38903" | "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 | 1,177 |
"1808D0469099297A_612FB04671A14E7D_1031_UN" | "1808D0469099297A" | "[N]3(CC1=NC(=CS1)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H22N2O2S" | 366.477 | 6 | 0 | 4 | 72.36 | 0.3333 | 496.4027 | 0.6273 | 0.3333 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H22N2O2S/c1-3-25-21(24)20-14(2)23(18-11-7-10-16(18)20)12-19-22-17(13-26-19)15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3" | "InChIKey=CXZNPOFAYAYXMW-UHFFFAOYSA-N" | "1808D0469099297A" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.003 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "A27C2196A1263913" | "[NH2:1][CH2:2][C:3]1=[N:4][C:5](=[CH:6][S:7]1)[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([CH2:2][C:3]1=[N:4][C:5](=[CH:6][S:7]1)[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 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H10N2S/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H22N2O2S/c1-3-25-21(24)20-14(2)23(18-11-7-10-16(18)20)12-19-22-17(13-26-19)15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-AFSCUDNEJWEMEA-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CXZNPOFAYAYXMW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MRYRSEZMSN-CXZNPOFAYA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HXAYUWNLTUJDANSKQ-NUHFFFADPSCTJSA" | "FEB405C9529892C6" | "NCC1=NC(=CS1)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-38903" | "InChI=1S/C10H10N2S/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2" | "InChIKey=AFSCUDNEJWEMEA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-38903" | "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 | 1,178 |
"66776BDFD50E15DC_263A04961C90C7F3_1031_UN" | "66776BDFD50E15DC" | "CC1=CC=C(O1)C(O)(CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C(F)(F)F" | "C19H24F3NO4" | 387.3981 | 7 | 1 | 7 | 64.6 | 0.5263 | 529.5744 | 0.782 | 0 | 0 0 | 7 | 27 | "1 0 1 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H24F3NO4/c1-6-26-17(24)16-12(3)13(4)23(14(16)5)10-9-18(25,19(20,21)22)15-8-7-11(2)27-15/h7-8,25H,6,9-10H2,1-5H3" | "InChIKey=IYDCKWRSPGXXAF-UHFFFAOYSA-N" | "66776BDFD50E15DC" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.523 | null | 98 | "ester 35 unfavorable_heavy_atom_count 13.3333 furan 50" | "D5A9A6536D19D895" | "[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([O:6]1)[C:7]([OH:8])([CH2:9][CH2:10][NH2:11])[C:12]([F:13])([F:14])[F:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([O:6]1)[C:7]([OH:8])([CH2:9][CH2:10][N:11]2[C:36](=[C:34]([C:33](=[C:39]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!C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3<>C19H24F3NO4/c1-6-26-17(24)16-12(3)13(4)23(14(16)5)10-9-18(25,19(20,21)22)15-8-7-11(2)27-15/h7-8,25H,6,9-10H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LGRROCWYDUUILY-UHFFFAOYSA-N--IYDCKWRSPGXXAF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SJFXVKAENB-IYDCKWRSPG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SNAVKELIWLPKNGKUB-NUHFFFADPSCTJSA" | "FFF5F1DBC5D1E8D4" | "CC1=CC=C(O1)C(O)(CCN)C(F)(F)F" | ENAMINE2019Q4 | "EN300-26834" | "InChI=1S/C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3" | "InChIKey=LGRROCWYDUUILY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26834" | "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 | 1,179 |
"36A1082D3473FC0D_606E4454E6E8346F_1031_UN" | "36A1082D3473FC0D" | "CC1=CC=C(O1)C(O)(CC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(F)(F)F" | "C20H24F3NO4" | 399.4091 | 7 | 1 | 7 | 64.6 | 0.55 | 572.1443 | 0.768 | 0 | 0 0 | 7 | 28 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24F3NO4/c1-4-27-18(25)17-13(3)24(15-7-5-6-14(15)17)11-10-19(26,20(21,22)23)16-9-8-12(2)28-16/h8-9,26H,4-7,10-11H2,1-3H3" | "InChIKey=WJGSZBGUPYWTDZ-UHFFFAOYSA-N" | "36A1082D3473FC0D" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.331 | null | 105 | "ester 35 unfavorable_heavy_atom_count 20 furan 50" | "1A58A81D1C1F98E8" | "[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([O:6]1)[C:7]([OH:8])([CH2:9][CH2:10][NH2:11])[C:12]([F:13])([F:14])[F:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]2[CH2:35][CH2:36][CH2:37][C:38]2=O)[C:40]([CH3:42])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([O:6]1)[C:7]([OH:8])([CH2:9][CH2:10][N:11]2[C:38]3=[C:34]([C:33](=[C:40]... | 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!C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3<>C20H24F3NO4/c1-4-27-18(25)17-13(3)24(15-7-5-6-14(15)17)11-10-19(26,20(21,22)23)16-9-8-12(2)28-16/h8-9,26H,4-7,10-11H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LGRROCWYDUUILY-UHFFFAOYSA-N--WJGSZBGUPYWTDZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WMOXSYVTXJ-WJGSZBGUPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HOZNLMPFWQWFQVUQR-NUHFFFADPSCTJSA" | "FFF5F1DBC5D1E8D4" | "CC1=CC=C(O1)C(O)(CCN)C(F)(F)F" | ENAMINE2019Q4 | "EN300-26834" | "InChI=1S/C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3" | "InChIKey=LGRROCWYDUUILY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26834" | "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 | 1,180 |
"30A4694F8603CC99_ADB9CAD9C1320C5E_1031_UN" | "30A4694F8603CC99" | "[N]3(C1=CC=N[N]1C2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H27N3O2" | 329.4412 | 5 | 0 | 3 | 49.05 | 0.5789 | 438.3278 | 0.8072 | 0 | 1 0 | 3 | 24 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C19H27N3O2/c1-5-24-19(23)18-13(2)14(3)21(15(18)4)17-11-12-20-22(17)16-9-7-6-8-10-16/h11-12,16H,5-10H2,1-4H3" | "InChIKey=TVZMUDHBFPYFJU-UHFFFAOYSA-N" | "30A4694F8603CC99" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.477 | 4.69 | 35 | "ester 35" | "99E2308D9A6B2AD8" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:36](=[C:34]([C:33](=[C:39]3[CH3:41])[C:31]([O... | 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!C9H15N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8H,1-5,10H2<>C19H27N3O2/c1-5-24-19(23)18-13(2)14(3)21(15(18)4)17-11-12-20-22(17)16-9-7-6-8-10-16/h11-12,16H,5-10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PTQWQGFQOJOBJK-UHFFFAOYSA-N--TVZMUDHBFPYFJU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ODZHMCNLIF-TVZMUDHBFP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CFWMEAZKVPWLICRYW-NUHFFFADPSCTJSA" | "74763F9418732379" | "NC1=CC=N[N]1C2CCCCC2" | ENAMINE2019Q4 | "EN300-08825" | "InChI=1S/C9H15N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8H,1-5,10H2" | "InChIKey=PTQWQGFQOJOBJK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08825" | "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 | 1,181 |
"CB43C2C3483971A2_EBED8A1B3B4AFFC2_1031_UN" | "CB43C2C3483971A2" | "[N]3(C1=CC=N[N]1C2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H27N3O2" | 341.4522 | 5 | 0 | 3 | 49.05 | 0.6 | 479.5617 | 0.8072 | 0 | 1 0 | 3 | 25 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C20H27N3O2/c1-3-25-20(24)19-14(2)22(17-11-7-10-16(17)19)18-12-13-21-23(18)15-8-5-4-6-9-15/h12-13,15H,3-11H2,1-2H3" | "InChIKey=DCTNGUYXBADVTR-UHFFFAOYSA-N" | "CB43C2C3483971A2" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.285 | 4.73 | 35 | "ester 35" | "FAD41F3B5670390D" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:38]4=[C:34]([C:33](=[C:40]3[CH3:42])[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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H15N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8H,1-5,10H2<>C20H27N3O2/c1-3-25-20(24)19-14(2)22(17-11-7-10-16(17)19)18-12-13-21-23(18)15-8-5-4-6-9-15/h12-13,15H,3-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PTQWQGFQOJOBJK-UHFFFAOYSA-N--DCTNGUYXBADVTR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BAKGMEZWYD-DCTNGUYXBA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YIYMXAXWOIXFELHXA-NUHFFFADPSCTJSA" | "74763F9418732379" | "NC1=CC=N[N]1C2CCCCC2" | ENAMINE2019Q4 | "EN300-08825" | "InChI=1S/C9H15N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8H,1-5,10H2" | "InChIKey=PTQWQGFQOJOBJK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08825" | "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 | 1,182 |
"6E3B6608E4453EAE_D8EA840B5D2EC819_1031_UN" | "6E3B6608E4453EAE" | "COC1=C(C=CC=C1)NC(=O)C2=C([NH]N=C2C)[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C22H26N4O4" | 410.4718 | 7 | 2 | 5 | 98.24 | 0.3182 | 617.945 | 0.648 | 0.3333 | 1 0 | 7 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C22H26N4O4/c1-7-30-22(28)18-12(2)14(4)26(15(18)5)20-19(13(3)24-25-20)21(27)23-16-10-8-9-11-17(16)29-6/h8-11H,7H2,1-6H3,(H,23,27)(H,24,25)" | "InChIKey=BHORYIRXJRFOBX-UHFFFAOYSA-N" | "871CA09382882451" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.792 | 3.558 | 93 | "aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 33.3333" | "093890352B496A89" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C:13]([NH:14][N:16]=[C:17]2[CH3:18])[NH2:19].[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>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C:13]([... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{13 {}}} {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!C12H14N4O2/c1-7-10(11(13)16-15-7)12(17)14-8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,17)(H3,13,15,16)<>C22H26N4O4/c1-7-30-22(28)18-12(2)14(4)26(15(18)5)20-19(13(3)24-25-20)21(27)23-16-10-8-9-11-17(16)29-6/h8-11H,7H2,1-6H3,(H,23,27)(H,24,25)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WGRLEFRRTDPIJF-UHFFFAOYSA-N--BHORYIRXJRFOBX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LQZOOQLFYH-BHORYIRXJR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GBCMMOVTAWTIHDMCM-NUHFFFADPSCTJSA" | "01257146846FE73E" | "COC1=C(C=CC=C1)NC(=O)C2=C([NH]N=C2C)N" | ENAMINE2019Q4 | "EN300-14403" | "InChI=1S/C12H14N4O2/c1-7-10(11(13)16-15-7)12(17)14-8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,17)(H3,13,15,16)" | "InChIKey=WGRLEFRRTDPIJF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14403" | "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 | 1,183 |
"C755933793DEC217_9EBEC4C9A7563B85_1031_UN" | "C755933793DEC217" | "COC1=C(C=CC=C1)NC(=O)C2=C([NH]N=C2C)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C23H26N4O4" | 422.4828 | 7 | 2 | 5 | 98.24 | 0.3478 | 661.4877 | 0.6356 | 0.3333 | 1 0 | 7 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H26N4O4/c1-5-31-23(29)20-14(3)27(17-11-8-9-15(17)20)21-19(13(2)25-26-21)22(28)24-16-10-6-7-12-18(16)30-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,28)(H,25,26)" | "InChIKey=JUMNQKVXOZZKKJ-UHFFFAOYSA-N" | "C755933793DEC217" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.6 | 3.598 | 100 | "aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 40" | "202BC54D01D77F55" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C:13]([NH:14][N:16]=[C:17]2[CH3:18])[NH2:19].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{13 {}}} {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!C12H14N4O2/c1-7-10(11(13)16-15-7)12(17)14-8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,17)(H3,13,15,16)<>C23H26N4O4/c1-5-31-23(29)20-14(3)27(17-11-8-9-15(17)20)21-19(13(2)25-26-21)22(28)24-16-10-6-7-12-18(16)30-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WGRLEFRRTDPIJF-UHFFFAOYSA-N--JUMNQKVXOZZKKJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-STXKSIHALQ-JUMNQKVXOZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HKJWAUUMEUCBKQCRL-NUHFFFADPSCTJSA" | "01257146846FE73E" | "COC1=C(C=CC=C1)NC(=O)C2=C([NH]N=C2C)N" | ENAMINE2019Q4 | "EN300-14403" | "InChI=1S/C12H14N4O2/c1-7-10(11(13)16-15-7)12(17)14-8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,17)(H3,13,15,16)" | "InChIKey=WGRLEFRRTDPIJF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14403" | "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 | 1,184 |
"7727A23C25BC7153_CDFC6D8090394AB2_1031_UN" | "7727A23C25BC7153" | "[N]3(C1=CC=N[N]1CC2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H23N3O2" | 337.4206 | 6 | 0 | 3 | 49.05 | 0.3 | 452.2222 | 0.7001 | 0.3333 | 1 0 | 3 | 25 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H23N3O2/c1-5-25-20(24)19-14(2)15(3)23(16(19)4)18-11-12-21-22(18)13-17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3" | "InChIKey=SZHWWWSXFRSSLQ-UHFFFAOYSA-N" | "7727A23C25BC7153" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.359 | 4.496 | 35 | "ester 35" | "476653F1B683502A" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2.[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]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:33](=[C:31]([C:30](=[C:36]3[CH3:38]... | 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/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H23N3O2/c1-5-25-20(24)19-14(2)15(3)23(16(19)4)18-11-12-21-22(18)13-17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CJDYNUBRSBSSJU-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--SZHWWWSXFRSSLQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LIGRYRFPUU-SZHWWWSXFR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RVVFGABDMXRTOLGAV-NUHFFFADPSCTJSA" | "143398CD49786595" | "NC1=CC=N[N]1CC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-11678" | "InChI=1S/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2" | "InChIKey=CJDYNUBRSBSSJU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11678" | "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 | 1,185 |
"0C894C356152F2E6_8BA82D426A41B92E_1031_UN" | "0C894C356152F2E6" | "[N]3(C1=CC=N[N]1CC2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H23N3O2" | 349.4316 | 6 | 0 | 3 | 49.05 | 0.3333 | 493.6479 | 0.6978 | 0.3333 | 1 0 | 3 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H23N3O2/c1-3-26-21(25)20-15(2)24(18-11-7-10-17(18)20)19-12-13-22-23(19)14-16-8-5-4-6-9-16/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3" | "InChIKey=JODCVHZRMBWQLM-UHFFFAOYSA-N" | "0C894C356152F2E6" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.167 | 4.536 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "25756A5151C8B9C6" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:35]4=[C:31]([C:30](=[C:37]3[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/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H23N3O2/c1-3-26-21(25)20-15(2)24(18-11-7-10-17(18)20)19-12-13-22-23(19)14-16-8-5-4-6-9-16/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-CJDYNUBRSBSSJU-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JODCVHZRMBWQLM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KJZVFGCJFF-JODCVHZRMB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RUWBRIYCHOBKSQFDH-NUHFFFADPSCTJSA" | "143398CD49786595" | "NC1=CC=N[N]1CC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-11678" | "InChI=1S/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2" | "InChIKey=CJDYNUBRSBSSJU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-11678" | "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 | 1,186 |
"4ECB96FDDFAA7232_D71976A802AE7547_1031_UN" | "4ECB96FDDFAA7232" | "CC1=NC(=C(C=N1)C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C16H18N4O2" | 298.3438 | 4 | 0 | 5 | 80.8 | 0.375 | 460.3073 | 0.8529 | 0 | 2 0 | 5 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C16H18N4O2/c1-6-22-16(21)14-9(2)10(3)20(11(14)4)15-13(7-17)8-18-12(5)19-15/h8H,6H2,1-5H3" | "InChIKey=URLNQBLVBSKJFL-UHFFFAOYSA-N" | "4ECB96FDDFAA7232" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.055 | 1.445 | 85 | "plus 50 ester 35" | "951CB6A77BF52245" | "[CH3:1][C:2]1=[N:3][C:4](=[C:5]([CH:6]=[N:7]1)[C:8]#[N:9])[NH2:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][C:2]1=[N:3][C:4](=[C:5]([CH:6]=[N:7]1)[C:8]#[N:9])[N:10]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{4 {}}} {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!C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)<>C16H18N4O2/c1-6-22-16(21)14-9(2)10(3)20(11(14)4)15-13(7-17)8-18-12(5)19-15/h8H,6H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YBPNIILOUYAGIF-UHFFFAOYSA-N--URLNQBLVBSKJFL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IQTRFHUDEY-URLNQBLVBS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LEXBKISUMPKINKJMN-NUHFFFADPSCTJSA" | "0ED683E5DBEF5A60" | "CC1=NC(=C(C=N1)C#N)N" | ENAMINE2019Q4 | "EN300-43710" | "InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)" | "InChIKey=YBPNIILOUYAGIF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43710" | "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 | 1,187 |
"470622B9FDEA2A70_914D366AF8D686DB_1031_UN" | "470622B9FDEA2A70" | "CC1=NC(=C(C=N1)C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C17H18N4O2" | 310.3548 | 4 | 0 | 5 | 80.8 | 0.4118 | 502.0669 | 0.8517 | 0 | 2 0 | 5 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C17H18N4O2/c1-4-23-17(22)15-10(2)21(14-7-5-6-13(14)15)16-12(8-18)9-19-11(3)20-16/h9H,4-7H2,1-3H3" | "InChIKey=FCCAEYYVZZDTDP-UHFFFAOYSA-N" | "470622B9FDEA2A70" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 1.863 | 1.485 | 85 | "plus 50 ester 35" | "3E82E6320605A477" | "[CH3:1][C:2]1=[N:3][C:4](=[C:5]([CH:6]=[N:7]1)[C:8]#[N:9])[NH2:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][C:2]1=[N:3][C:4](=[C:5]([CH:6]=[N:7]1)[C:8]#[N:9])[N:10]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{4 {}}} {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!C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)<>C17H18N4O2/c1-4-23-17(22)15-10(2)21(14-7-5-6-13(14)15)16-12(8-18)9-19-11(3)20-16/h9H,4-7H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YBPNIILOUYAGIF-UHFFFAOYSA-N--FCCAEYYVZZDTDP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VDMDEUKVTD-FCCAEYYVZZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IEZDRGYFROIVDADCM-NUHFFFADPSCTJSA" | "0ED683E5DBEF5A60" | "CC1=NC(=C(C=N1)C#N)N" | ENAMINE2019Q4 | "EN300-43710" | "InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)" | "InChIKey=YBPNIILOUYAGIF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43710" | "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 | 1,188 |
"7EC5F16F1EF0550B_C88AF4B72D71FD57_1031_UN" | "7EC5F16F1EF0550B" | "CC(C)(CO)CCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | "C17H29NO3" | 295.421 | 8 | 1 | 3 | 51.46 | 0.7059 | 342.9269 | 0.7946 | 0 | 0 0 | 3 | 21 | "0 0 0 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C17H29NO3/c1-7-21-16(20)15-12(2)13(3)18(14(15)4)10-8-9-17(5,6)11-19/h19H,7-11H2,1-6H3" | "InChIKey=RRBMNYOIIWHVJU-UHFFFAOYSA-N" | "7EC5F16F1EF0550B" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 3.073 | 2.822 | 35 | "ester 35" | "6A022CD22122AE81" | "[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][CH2:7][CH2:8][NH2:9].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][CH2:7][CH2:8][N:9]1[C:35](=[C:33]([C:32](=[C:38]1[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[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!C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3<>C17H29NO3/c1-7-21-16(20)15-12(2)13(3)18(14(15)4)10-8-9-17(5,6)11-19/h19H,7-11H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZOOPONUAQQEUQX-UHFFFAOYSA-N--RRBMNYOIIWHVJU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VJJKGFVATJ-RRBMNYOIIW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YYJFRFGWCLJAPIIAT-NUHFFFADPSCTJSA" | "114501FAF430D270" | "CC(C)(CO)CCCN" | ENAMINE2019Q4 | "EN300-84776" | "InChI=1S/C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3" | "InChIKey=ZOOPONUAQQEUQX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-84776" | "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 | 1,189 |
"D457A086B10B562C_8EDEB475D7090ECB_1031_UN" | "D457A086B10B562C" | "CC(C)(CO)CCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | "C18H29NO3" | 307.432 | 8 | 1 | 3 | 51.46 | 0.7222 | 382.5286 | 0.7961 | 0 | 0 0 | 3 | 22 | "0 0 0 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C18H29NO3/c1-5-22-17(21)16-13(2)19(15-9-6-8-14(15)16)11-7-10-18(3,4)12-20/h20H,5-12H2,1-4H3" | "InChIKey=XRFSPFLGYWYSJY-UHFFFAOYSA-N" | "D457A086B10B562C" | 0 | 2 | 0 | "" | "0 0 0 0 0 0" | 2.881 | 2.862 | 35 | "ester 35" | "4CE3EAF16A3F4526" | "[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][CH2:7][CH2:8][NH2:9].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]1[CH2:34][CH2:35][CH2:36][C:37]1=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][CH2:7][CH2:8][N:9]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... | 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!C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3<>C18H29NO3/c1-5-22-17(21)16-13(2)19(15-9-6-8-14(15)16)11-7-10-18(3,4)12-20/h20H,5-12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZOOPONUAQQEUQX-UHFFFAOYSA-N--XRFSPFLGYWYSJY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VQCCIQPKGW-XRFSPFLGYW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GOIOKPXYRNZZAFVCM-NUHFFFADPSCTJSA" | "114501FAF430D270" | "CC(C)(CO)CCCN" | ENAMINE2019Q4 | "EN300-84776" | "InChI=1S/C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3" | "InChIKey=ZOOPONUAQQEUQX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-84776" | "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 | 1,190 |
"686B3C38DA94C999_093889B82B0B09EE_1031_UN" | "686B3C38DA94C999" | "COC1=CC(=CC=C1)CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H25NO3" | 315.4114 | 7 | 0 | 3 | 40.46 | 0.4211 | 386.811 | 0.7682 | 0.5 | 0 0 | 3 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H25NO3/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-10-16-8-7-9-17(12-16)22-5/h7-9,12H,6,10-11H2,1-5H3" | "InChIKey=HIEFCRYIOKHXDN-UHFFFAOYSA-N" | "686B3C38DA94C999" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.799 | 3.662 | 35 | "ester 35" | "B3DDE3933C4535B8" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][CH2:10][NH2:11].[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][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][CH2:10][N:11]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:2... | 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!C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3<>C19H25NO3/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-10-16-8-7-9-17(12-16)22-5/h7-9,12H,6,10-11H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WJBMRZAHTUFBGE-UHFFFAOYSA-N--HIEFCRYIOKHXDN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HJRFIHWMGZ-HIEFCRYIOK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VBMKYJCNHAXNCUYBI-NUHFFFADPSCTJSA" | "D0F77CF5F24A26C9" | "COC1=CC(=CC=C1)CCN" | ENAMINE2019Q4 | "EN300-41636" | "InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3" | "InChIKey=WJBMRZAHTUFBGE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41636" | "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 | 1,191 |
"9AB0837A7305EF01_4F6CC97AD173FA72_1031_UN" | "9AB0837A7305EF01" | "COC1=CC(=CC=C1)CC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H25NO3" | 327.4224 | 7 | 0 | 3 | 40.46 | 0.45 | 427.107 | 0.7671 | 0.5 | 0 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H25NO3/c1-4-24-20(22)19-14(2)21(18-10-6-9-17(18)19)12-11-15-7-5-8-16(13-15)23-3/h5,7-8,13H,4,6,9-12H2,1-3H3" | "InChIKey=RVNVFPJTRPXONP-UHFFFAOYSA-N" | "9AB0837A7305EF01" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.607 | 3.702 | 35 | "ester 35" | "F41B9F1C6EF048E2" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][CH2:10][NH2:11].[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>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][CH2:10][N:11]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26]... | 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!C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3<>C20H25NO3/c1-4-24-20(22)19-14(2)21(18-10-6-9-17(18)19)12-11-15-7-5-8-16(13-15)23-3/h5,7-8,13H,4,6,9-12H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WJBMRZAHTUFBGE-UHFFFAOYSA-N--RVNVFPJTRPXONP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KNIHDHZDOM-RVNVFPJTRP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KPTBJRNDFDMHGHAAE-NUHFFFADPSCTJSA" | "D0F77CF5F24A26C9" | "COC1=CC(=CC=C1)CCN" | ENAMINE2019Q4 | "EN300-41636" | "InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3" | "InChIKey=WJBMRZAHTUFBGE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41636" | "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 | 1,192 |
"243B0A4568DB990C_274690738A4E27D1_1031_UN" | "243B0A4568DB990C" | "[N]3(C2=NC=C(CC1=CC(=CC(=C1)Cl)Cl)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20Cl2N2O2S" | 423.3562 | 6 | 0 | 4 | 72.36 | 0.3 | 516.2102 | 0.5515 | 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)20-23-10-17(27-20)8-14-6-15(21)9-16(22)7-14/h6-7,9-10H,5,8H2,1-4H3" | "InChIKey=JNBALFZWRYTWDS-UHFFFAOYSA-N" | "243B0A4568DB990C" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.778 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "DE6109F2B7F22B91" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[CH:10][C:11](=[CH:12]1)[Cl:13])[Cl:14])[S:15]2.[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]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[CH:10][C:11](=[CH:12]1)[Cl:13])[Cl:14])[S:15]2)[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/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/h1-2,4-5H,3H2,(H2,13,14)<>C20H20Cl2N2O2S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-10-17(27-20)8-14-6-15(21)9-16(22)7-14/h6-7,9-10H,5,8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZHJOMPVZQHLJTE-UHFFFAOYSA-N--JNBALFZWRYTWDS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-QYQQSZZJGF-JNBALFZWRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MPPVWNQCBHVQKGDZR-NUHFFFADPSCTJSA" | "FE89653E530F08F6" | "NC2=NC=C(CC1=CC(=CC(=C1)Cl)Cl)S2" | ENAMINE2019Q4 | "EN300-26477" | "InChI=1S/C10H8Cl2N2S/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/h1-2,4-5H,3H2,(H2,13,14)" | "InChIKey=ZHJOMPVZQHLJTE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26477" | "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 | 1,193 |
"8C99645D2AB6EF89_6112D0B17036D44D_1031_UN" | "8C99645D2AB6EF89" | "[N]3(C2=NC=C(CC1=CC(=CC(=C1)Cl)Cl)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20Cl2N2O2S" | 435.3672 | 6 | 0 | 4 | 72.36 | 0.3333 | 558.5237 | 0.545 | 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(18-6-4-5-17(18)19)21-24-11-16(28-21)9-13-7-14(22)10-15(23)8-13/h7-8,10-11H,3-6,9H2,1-2H3" | "InChIKey=ILKXSLSWUWBSEF-UHFFFAOYSA-N" | "8C99645D2AB6EF89" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.586 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "F04030164AB616BC" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[CH:10][C:11](=[CH:12]1)[Cl:13])[Cl:14])[S:15]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]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[CH:10][C:11](=[CH:12]1)[Cl:13])[Cl:14])[S: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/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/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(18-6-4-5-17(18)19)21-24-11-16(28-21)9-13-7-14(22)10-15(23)8-13/h7-8,10-11H,3-6,9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-ZHJOMPVZQHLJTE-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ILKXSLSWUWBSEF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WLLYGBNUZL-ILKXSLSWUW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JFSYPAQDHVJUOCBDF-NUHFFFADPSCTJSA" | "FE89653E530F08F6" | "NC2=NC=C(CC1=CC(=CC(=C1)Cl)Cl)S2" | ENAMINE2019Q4 | "EN300-26477" | "InChI=1S/C10H8Cl2N2S/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/h1-2,4-5H,3H2,(H2,13,14)" | "InChIKey=ZHJOMPVZQHLJTE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26477" | "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 | 1,194 |
"626BB592016F38ED_0BA65FFA20B5E4A9_1031_UN" | "626BB592016F38ED" | "CC(C)C1=C(N=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=CC=C3" | "C22H26N2O2S" | 382.5196 | 6 | 0 | 4 | 72.36 | 0.3636 | 508.5412 | 0.5908 | 0.3333 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C22H26N2O2S/c1-7-26-21(25)18-14(4)15(5)24(16(18)6)22-23-19(20(27-22)13(2)3)17-11-9-8-10-12-17/h8-13H,7H2,1-6H3" | "InChIKey=IULXVYVQYSWZQO-UHFFFAOYSA-N" | "626BB592016F38ED" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.815 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "9EE269BC44D72AE4" | "[CH3:1][CH:2]([CH3:3])[C:4]1=[C:5]([N:6]=[C:7]([S:8]1)[NH2:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[C:5]([N:6]=[C:7]([S:8]1)[N:9]2[C:38](=[C:36]([C:35](=[C:41]2[CH3:43])[C:33]([O:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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!C12H14N2S/c1-8(2)11-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14)<>C22H26N2O2S/c1-7-26-21(25)18-14(4)15(5)24(16(18)6)22-23-19(20(27-22)13(2)3)17-11-9-8-10-12-17/h8-13H,7H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IRROOFDKQPHXMI-UHFFFAOYSA-N--IULXVYVQYSWZQO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KRUNNVVPJV-IULXVYVQYS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NXFWIWASYUGAOCHFL-NUHFFFADPSCTJSA" | "D269AAB7F9F4CB8E" | "CC(C)C1=C(N=C(S1)N)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-39834" | "InChI=1S/C12H14N2S/c1-8(2)11-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14)" | "InChIKey=IRROOFDKQPHXMI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39834" | "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 | 1,195 |
"D79F265F5C6BAC58_4DF21F38DACD1735_1031_UN" | "D79F265F5C6BAC58" | "CC(C)C1=C(N=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=CC=C4" | "C23H26N2O2S" | 394.5306 | 6 | 0 | 4 | 72.36 | 0.3913 | 550.7204 | 0.5865 | 0.3333 | 1 0 | 4 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H26N2O2S/c1-5-27-22(26)19-15(4)25(18-13-9-12-17(18)19)23-24-20(21(28-23)14(2)3)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13H2,1-4H3" | "InChIKey=XBSQNAKAAOJGSI-UHFFFAOYSA-N" | "D79F265F5C6BAC58" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.623 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "C598A70CC4349F09" | "[CH3:1][CH:2]([CH3:3])[C:4]1=[C:5]([N:6]=[C:7]([S:8]1)[NH2:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]3[CH2:37][CH2:38][CH2:39][C:40]3=O)[C:42]([CH3:44])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[C:5]([N:6]=[C:7]([S:8]1)[N:9]2[C:40]3=[C:36]([C:35](=[C:42]2[CH3:44])[C:3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{7 {}}} {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!C12H14N2S/c1-8(2)11-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14)<>C23H26N2O2S/c1-5-27-22(26)19-15(4)25(18-13-9-12-17(18)19)23-24-20(21(28-23)14(2)3)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IRROOFDKQPHXMI-UHFFFAOYSA-N--XBSQNAKAAOJGSI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BTWTZNIVLG-XBSQNAKAAO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RRHHECARGOBOKLFFV-NUHFFFADPSCTJSA" | "D269AAB7F9F4CB8E" | "CC(C)C1=C(N=C(S1)N)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-39834" | "InChI=1S/C12H14N2S/c1-8(2)11-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14)" | "InChIKey=IRROOFDKQPHXMI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-39834" | "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 | 1,196 |
"96BA5F5EE1A53298_EBB1367AD67A3AED_1031_UN" | "96BA5F5EE1A53298" | "CCOC1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H24N2O3S" | 384.4922 | 7 | 0 | 5 | 81.59 | 0.3333 | 497.8184 | 0.5666 | 0.3333 | 1 0 | 5 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H24N2O3S/c1-6-25-17-10-8-16(9-11-17)18-12-27-21(22-18)23-14(4)13(3)19(15(23)5)20(24)26-7-2/h8-12H,6-7H2,1-5H3" | "InChIKey=OEIZRAFQHSJVOQ-UHFFFAOYSA-N" | "96BA5F5EE1A53298" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.756 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "8D8B118E2A60BFBA" | "[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[CH:11][S:12][C:13](=[N:14]2)[NH2:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[CH:11][S:12][C:13](=[N:14]2)[N:15]3[C:36](=... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{13 {}}} {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!C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)<>C21H24N2O3S/c1-6-25-17-10-8-16(9-11-17)18-12-27-21(22-18)23-14(4)13(3)19(15(23)5)20(24)26-7-2/h8-12H,6-7H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DBVFYWQXVNAKCZ-UHFFFAOYSA-N--OEIZRAFQHSJVOQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NZZIBIWYXC-OEIZRAFQHS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VENDXLOYVHDEEQXYA-NUHFFFADPSCTJSA" | "327EC3370F3B15CA" | "CCOC1=CC=C(C=C1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-37413" | "InChI=1S/C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)" | "InChIKey=DBVFYWQXVNAKCZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37413" | "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 | 1,197 |
"3419A187BE2BE361_ADE576B82C02C971_1031_UN" | "3419A187BE2BE361" | "CCOC1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H24N2O3S" | 396.5032 | 7 | 0 | 5 | 81.59 | 0.3636 | 539.8749 | 0.562 | 0.3333 | 1 0 | 5 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H24N2O3S/c1-4-26-16-11-9-15(10-12-16)18-13-28-22(23-18)24-14(3)20(21(25)27-5-2)17-7-6-8-19(17)24/h9-13H,4-8H2,1-3H3" | "InChIKey=LODMLWYICJKVJF-UHFFFAOYSA-N" | "3419A187BE2BE361" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.564 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "8BAC6B6EA0AA1F67" | "[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[CH:11][S:12][C:13](=[N:14]2)[NH2:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[CH:11][S:12][C:13](=[N:14]2)[N:15]3[C... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{13 {}}} {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/C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(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<>C22H24N2O3S/c1-4-26-16-11-9-15(10-12-16)18-13-28-22(23-18)24-14(3)20(21(25)27-5-2)17-7-6-8-19(17)24/h9-13H,4-8H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-DBVFYWQXVNAKCZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--LODMLWYICJKVJF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YBXCRYAGSS-LODMLWYICJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CHILCPYSCIQFIBZQW-NUHFFFADPSCTJSA" | "327EC3370F3B15CA" | "CCOC1=CC=C(C=C1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-37413" | "InChI=1S/C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)" | "InChIKey=DBVFYWQXVNAKCZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37413" | "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 | 1,198 |
"E25F45229F4C5EFF_44DD846F8993E21C_1031_UN" | "E25F45229F4C5EFF" | "[N]3(C1=[N](C2=C([N](=C1C#N)=O)C=CC=C2)=O)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H18N4O4" | 366.3756 | 4 | 0 | 5 | 105.94 | 0.2632 | 686.4422 | 0.7371 | 0.3333 | 0 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C19H18N4O4/c1-5-27-19(24)17-11(2)12(3)21(13(17)4)18-16(10-20)22(25)14-8-6-7-9-15(14)23(18)26/h6-9H,5H2,1-4H3" | "InChIKey=ICIHYGLYDNKMOM-UHFFFAOYSA-N" | "E25F45229F4C5EFF" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 2.749 | 5.012 | 248 | "abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 13.3333 n_oxide 100" | "00C61C556E16BFC4" | "[NH2:1][C:2]1=[N:3]([C:4]2=[C:5]([N:6](=[C:7]1[C:8]#[N:9])=[O:10])[CH:11]=[CH:12][CH:13]=[CH:14]2)=[O:15].[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]3([C:2]1=[N:3]([C:4]2=[C:5]([N:6](=[C:7]1[C:8]#[N:9])=[O:10])[CH:11]=[CH:12][CH:13]=[CH:14]2)=[O:15])[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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2<>C19H18N4O4/c1-5-27-19(24)17-11(2)12(3)21(13(17)4)18-16(10-20)22(25)14-8-6-7-9-15(14)23(18)26/h6-9H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZGVCESZATUMTIM-UHFFFAOYSA-N--ICIHYGLYDNKMOM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WATKBVHGAU-ICIHYGLYDN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LEOYZRGIGVOULQNNR-NUHFFFADPSCTJSA" | "9D12712250D2CD3B" | "NC1=[N](C2=C([N](=C1C#N)=O)C=CC=C2)=O" | ENAMINE2019Q4 | "EN300-08001" | "InChI=1S/C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2" | "InChIKey=ZGVCESZATUMTIM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08001" | "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 | 1,199 |
"4E9CEF4294651187_0289C4AD73EB1180_1031_UN" | "4E9CEF4294651187" | "[N]3(C1=[N](C2=C([N](=C1C#N)=O)C=CC=C2)=O)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H18N4O4" | 378.3866 | 4 | 0 | 5 | 105.94 | 0.3 | 730.9624 | 0.7247 | 0.3333 | 0 0 | 5 | 28 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C20H18N4O4/c1-3-28-20(25)18-12(2)22(14-10-6-7-13(14)18)19-17(11-21)23(26)15-8-4-5-9-16(15)24(19)27/h4-5,8-9H,3,6-7,10H2,1-2H3" | "InChIKey=PFGNVWZRTJFWOI-UHFFFAOYSA-N" | "4E9CEF4294651187" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 2.557 | 5.052 | 255 | "abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 20 n_oxide 100" | "3F603450B642651E" | "[NH2:1][C:2]1=[N:3]([C:4]2=[C:5]([N:6](=[C:7]1[C:8]#[N:9])=[O:10])[CH:11]=[CH:12][CH:13]=[CH:14]2)=[O:15].[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]3[CH2:29][CH2:30][CH2:31][C:32]3=O)[C:34]([CH3:36])=O>>[N:1]3([C:2]1=[N:3]([C:4]2=[C:5]([N:6](=[C:7]1[C:8]#[N:9])=[O:10])[CH:11]=[CH:12][CH:13]=[CH:14]2)=[O: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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2<>C20H18N4O4/c1-3-28-20(25)18-12(2)22(14-10-6-7-13(14)18)19-17(11-21)23(26)15-8-4-5-9-16(15)24(19)27/h4-5,8-9H,3,6-7,10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZGVCESZATUMTIM-UHFFFAOYSA-N--PFGNVWZRTJFWOI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SWRGEWXAYQ-PFGNVWZRTJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FZYOGEWIUOMYLLIWT-NUHFFFADPSCTJSA" | "9D12712250D2CD3B" | "NC1=[N](C2=C([N](=C1C#N)=O)C=CC=C2)=O" | ENAMINE2019Q4 | "EN300-08001" | "InChI=1S/C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2" | "InChIKey=ZGVCESZATUMTIM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08001" | "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 | 1,200 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.