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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"4D7271378BB562F6_60E596986A7AE07C_1031_UN" | "4D7271378BB562F6" | "COC(=O)C1=N[NH]C(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C14H18N4O4" | 306.3206 | 6 | 1 | 6 | 99.1 | 0.4286 | 433.0659 | 0.8791 | 0 | 2 0 | 7 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C14H18N4O4/c1-6-22-12(19)10-7(2)8(3)18(9(10)4)14-15-11(16-17-14)13(20)21-5/h6H2,1-5H3,(H,15,16,17)" | "InChIKey=VWMPPQXZUGJAEU-UHFFFAOYSA-N" | "BAA106B4DF9E2841" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.247 | 1.97 | 120 | "plus 50 ester 70" | "F402E9EEFA204B21" | "[CH3:1][O:2][C:3](=[O:4])[C:5]1=[N:6][NH:7][C:9](=[N:10]1)[NH2:11].[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][O:2][C:3](=[O:4])[C:5]1=[N:6][NH:7][C:9](=[N:10]1)[N:11]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 {{9 {}}} {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!C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)<>C14H18N4O4/c1-6-22-12(19)10-7(2)8(3)18(9(10)4)14-15-11(16-17-14)13(20)21-5/h6H2,1-5H3,(H,15,16,17)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OSZNPKRMPBUQLB-UHFFFAOYSA-N--VWMPPQXZUGJAEU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YPWFWBXCUA-VWMPPQXZUG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QDELDPIXVFHWJDYYM-NUHFFFADPSCTJSA" | "B92A63D5B33BCF5B" | "COC(=O)C1=N[NH]C(=N1)N" | ENAMINE2019Q4 | "EN300-04304" | "InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)" | "InChIKey=OSZNPKRMPBUQLB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04304" | "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 | 701 |
"7142C9E7E461A573_26B1D65A900213E0_1031_UN" | "7142C9E7E461A573" | "COC(=O)C1=N[NH]C(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C15H18N4O4" | 318.3316 | 6 | 1 | 6 | 99.1 | 0.4667 | 474.3932 | 0.8762 | 0 | 2 0 | 7 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C15H18N4O4/c1-4-23-13(20)11-8(2)19(10-7-5-6-9(10)11)15-16-12(17-18-15)14(21)22-3/h4-7H2,1-3H3,(H,16,17,18)" | "InChIKey=BLBKSYARGLYWMR-UHFFFAOYSA-N" | "742564BB9780996A" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.055 | 2.01 | 120 | "plus 50 ester 70" | "88688B2AB182B20C" | "[CH3:1][O:2][C:3](=[O:4])[C:5]1=[N:6][NH:7][C:9](=[N:10]1)[NH2:11].[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][O:2][C:3](=[O:4])[C:5]1=[N:6][NH:7][C:9](=[N:10]1)[N:11]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 {{9 {}}} {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!C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)<>C15H18N4O4/c1-4-23-13(20)11-8(2)19(10-7-5-6-9(10)11)15-16-12(17-18-15)14(21)22-3/h4-7H2,1-3H3,(H,16,17,18)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OSZNPKRMPBUQLB-UHFFFAOYSA-N--BLBKSYARGLYWMR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KHOJGKKNGK-BLBKSYARGL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NWCQHSJIZFATFVSCU-NUHFFFADPSCTJSA" | "B92A63D5B33BCF5B" | "COC(=O)C1=N[NH]C(=N1)N" | ENAMINE2019Q4 | "EN300-04304" | "InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)" | "InChIKey=OSZNPKRMPBUQLB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04304" | "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 | 702 |
"CB38E2B7539F4574_56239911E46C04D4_1031_UN" | "CB38E2B7539F4574" | "CSC1=NC(=CC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)O" | "C15H19N3O3S" | 321.3934 | 5 | 1 | 6 | 102.54 | 0.4 | 398.229 | 0.9083 | 0 | 2 0 | 6 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C15H19N3O3S/c1-6-21-14(20)13-8(2)9(3)18(10(13)4)11-7-12(19)17-15(16-11)22-5/h7H,6H2,1-5H3,(H,16,17,19)" | "InChIKey=JBLDXKOLDOPUFB-UHFFFAOYSA-N" | "CB38E2B7539F4574" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.17 | 3.146 | 125 | "plus 50 alkylthio_N_aromatic 40 ester 35" | "80A4B8FE86A51C7B" | "[CH3:1][S:2][C:3]1=[N:4][C:5](=[CH:6][C:7](=[N:8]1)[NH2:9])[OH:10].[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>>[CH3:1][S:2][C:3]1=[N:4][C:5](=[CH:6][C:7](=[N:8]1)[N:9]2[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 | 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!C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)<>C15H19N3O3S/c1-6-21-14(20)13-8(2)9(3)18(10(13)4)11-7-12(19)17-15(16-11)22-5/h7H,6H2,1-5H3,(H,16,17,19)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PXYQQKWEFDEUIX-UHFFFAOYSA-N--JBLDXKOLDOPUFB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZJBQKVDXCD-JBLDXKOLDO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QKSRUHBOASJOMHSWX-NUHFFFADPSCTJSA" | "8FEC6C5C3D2D2BF3" | "CSC1=NC(=CC(=N1)N)O" | ENAMINE2019Q4 | "EN300-02957" | "InChI=1S/C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)" | "InChIKey=PXYQQKWEFDEUIX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02957" | "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 | 703 |
"3A9EFC772F5B190B_1077D9D31E14F748_1031_UN" | "3A9EFC772F5B190B" | "CSC1=NC(=CC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)O" | "C16H19N3O3S" | 333.4044 | 5 | 1 | 6 | 102.54 | 0.4375 | 438.7935 | 0.9032 | 0 | 2 0 | 6 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C16H19N3O3S/c1-4-22-15(21)14-9(2)19(11-7-5-6-10(11)14)12-8-13(20)18-16(17-12)23-3/h8H,4-7H2,1-3H3,(H,17,18,20)" | "InChIKey=GXTDODVUEFXPOL-UHFFFAOYSA-N" | "3A9EFC772F5B190B" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 2.978 | 3.186 | 125 | "plus 50 alkylthio_N_aromatic 40 ester 35" | "CA94427A81458ABE" | "[CH3:1][S:2][C:3]1=[N:4][C:5](=[CH:6][C:7](=[N:8]1)[NH2:9])[OH:10].[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>>[CH3:1][S:2][C:3]1=[N:4][C:5](=[CH:6][C:7](=[N:8]1)[N:9]2[C:28]3=[C:24]([C:23](=[C:30]2[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)<>C16H19N3O3S/c1-4-22-15(21)14-9(2)19(11-7-5-6-10(11)14)12-8-13(20)18-16(17-12)23-3/h8H,4-7H2,1-3H3,(H,17,18,20)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PXYQQKWEFDEUIX-UHFFFAOYSA-N--GXTDODVUEFXPOL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ATBOHAGAKY-GXTDODVUEF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UTSLJGHVNNMNGRWCM-NUHFFFADPSCTJSA" | "8FEC6C5C3D2D2BF3" | "CSC1=NC(=CC(=N1)N)O" | ENAMINE2019Q4 | "EN300-02957" | "InChI=1S/C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)" | "InChIKey=PXYQQKWEFDEUIX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02957" | "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 | 704 |
"D865DC3824BB3A8D_C2004FD06D427F71_1031_UN" | "D865DC3824BB3A8D" | "[N]3(C2=NC=C(CC1=CC(=C(C=C1)Cl)C(F)(F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H20ClF3N2O2S" | 456.9094 | 6 | 0 | 7 | 72.36 | 0.3333 | 611.2908 | 0.5043 | 0.3333 | 1 0 | 7 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H20ClF3N2O2S/c1-5-29-19(28)18-11(2)12(3)27(13(18)4)20-26-10-15(30-20)8-14-6-7-17(22)16(9-14)21(23,24)25/h6-7,9-10H,5,8H2,1-4H3" | "InChIKey=BXMDZWSBRJKNCX-UHFFFAOYSA-N" | "D865DC3824BB3A8D" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.081 | null | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "E597EF40486814D6" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]1)[Cl:13])[C:14]([F:15])([F:16])[F:17])[S:18]2.[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>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]1)[Cl:13]... | 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!C11H8ClF3N2S/c12-9-2-1-6(4-8(9)11(13,14)15)3-7-5-17-10(16)18-7/h1-2,4-5H,3H2,(H2,16,17)<>C21H20ClF3N2O2S/c1-5-29-19(28)18-11(2)12(3)27(13(18)4)20-26-10-15(30-20)8-14-6-7-17(22)16(9-14)21(23,24)25/h6-7,9-10H,5,8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WVNFYZJWHGLXCF-UHFFFAOYSA-N--BXMDZWSBRJKNCX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XNYOILPKNL-BXMDZWSBRJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VFFIYPBFKNXSFTQWK-NUHFFFADPSCTJSA" | "1BCFBA9DB4035056" | "NC2=NC=C(CC1=CC(=C(C=C1)Cl)C(F)(F)F)S2" | ENAMINE2019Q4 | "EN300-26478" | "InChI=1S/C11H8ClF3N2S/c12-9-2-1-6(4-8(9)11(13,14)15)3-7-5-17-10(16)18-7/h1-2,4-5H,3H2,(H2,16,17)" | "InChIKey=WVNFYZJWHGLXCF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26478" | "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 | 705 |
"72AC651635F4B6DF_84540F12973A8CED_1031_UN" | "72AC651635F4B6DF" | "[N]3(C2=NC=C(CC1=CC(=C(C=C1)Cl)C(F)(F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H20ClF3N2O2S" | 468.9204 | 6 | 0 | 7 | 72.36 | 0.3636 | 654.7358 | 0.4994 | 0.3333 | 1 0 | 7 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H20ClF3N2O2S/c1-3-30-20(29)19-12(2)28(18-6-4-5-15(18)19)21-27-11-14(31-21)9-13-7-8-17(23)16(10-13)22(24,25)26/h7-8,10-11H,3-6,9H2,1-2H3" | "InChIKey=JMTPVUCJGXHUQZ-UHFFFAOYSA-N" | "72AC651635F4B6DF" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.889 | null | 75 | "ester 35 unfavorable_heavy_atom_count 40" | "C2198A7DF9A7C2A4" | "[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]1)[Cl:13])[C:14]([F:15])([F:16])[F:17])[S:18]2.[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>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]1)[... | 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!C11H8ClF3N2S/c12-9-2-1-6(4-8(9)11(13,14)15)3-7-5-17-10(16)18-7/h1-2,4-5H,3H2,(H2,16,17)<>C22H20ClF3N2O2S/c1-3-30-20(29)19-12(2)28(18-6-4-5-15(18)19)21-27-11-14(31-21)9-13-7-8-17(23)16(10-13)22(24,25)26/h7-8,10-11H,3-6,9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WVNFYZJWHGLXCF-UHFFFAOYSA-N--JMTPVUCJGXHUQZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RQPOBZDBDP-JMTPVUCJGX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UQQLYHWBDNHKENLVS-NUHFFFADPSCTJSA" | "1BCFBA9DB4035056" | "NC2=NC=C(CC1=CC(=C(C=C1)Cl)C(F)(F)F)S2" | ENAMINE2019Q4 | "EN300-26478" | "InChI=1S/C11H8ClF3N2S/c12-9-2-1-6(4-8(9)11(13,14)15)3-7-5-17-10(16)18-7/h1-2,4-5H,3H2,(H2,16,17)" | "InChIKey=WVNFYZJWHGLXCF-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-26478" | "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 | 706 |
"648441F3789EF81B_8F5DA0EA2B657D98_1031_UN" | "648441F3789EF81B" | "[N]4(C2=C1C3=C(SC1=NC(=N2)S)CCCC3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C20H23N3O2S2" | 401.5406 | 4 | 1 | 6 | 86.25 | 0.45 | 565.3449 | 0.498 | 0 | 2 0 | 6 | 27 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C20H23N3O2S2/c1-5-25-19(24)15-10(2)11(3)23(12(15)4)17-16-13-8-6-7-9-14(13)27-18(16)22-20(26)21-17/h5-9H2,1-4H3,(H,21,22,26)" | "InChIKey=KPJBBAKNCYICON-UHFFFAOYSA-N" | "648441F3789EF81B" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.72 | null | 208 | "plus 50 thiol 70 alkylthio_N_aromatic 40 ester 35 unfavorable_heavy_atom_count 13.3333" | "8CAA4619B4B11B5E" | "[NH2:1][C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][C:9](=[N:10]2)[SH:11])[CH2:12][CH2:13][CH2:14][CH2:15]3.[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>>[N:1]4([C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][C:9](=[N:10]2)[SH:11])[CH2:12][CH2:13][CH2:14][CH2:15]3)[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/C10H11N3S2/c11-8-7-5-3-1-2-4-6(5)15-9(7)13-10(14)12-8/h1-4H2,(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<>C20H23N3O2S2/c1-5-25-19(24)15-10(2)11(3)23(12(15)4)17-16-13-8-6-7-9-14(13)27-18(16)22-20(26)21-17/h5-9H2,1-4H3,(H,21,22,26)/d+" | "Long-RInChIKey=SA-FUHFF-BVCFRCXNYKHHCX-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--KPJBBAKNCYICON-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZGJPCAZBHQ-KPJBBAKNCY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IODXDRDGESNCONKJF-NUHFFFADPSCTJSA" | "569255A7F22452BF" | "NC2=C1C3=C(SC1=NC(=N2)S)CCCC3" | ENAMINE2019Q4 | "EN300-05310" | "InChI=1S/C10H11N3S2/c11-8-7-5-3-1-2-4-6(5)15-9(7)13-10(14)12-8/h1-4H2,(H3,11,12,13,14)" | "InChIKey=BVCFRCXNYKHHCX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-05310" | "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 | 707 |
"6332B55C896274D6_C909E028D11D8E04_1031_UN" | "6332B55C896274D6" | "[N]4(C2=C1C3=C(SC1=NC(=N2)S)CCCC3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C21H23N3O2S2" | 413.5516 | 4 | 1 | 6 | 86.25 | 0.4762 | 608.1998 | 0.4887 | 0 | 2 0 | 6 | 28 | "0 0 0 0 0 0" | 2 | 5 | 5 | 3 | 2 | "InChI=1S/C21H23N3O2S2/c1-3-26-20(25)16-11(2)24(14-9-6-8-12(14)16)18-17-13-7-4-5-10-15(13)28-19(17)23-21(27)22-18/h3-10H2,1-2H3,(H,22,23,27)" | "InChIKey=VGAUBAFKZLMFBG-UHFFFAOYSA-N" | "6332B55C896274D6" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.528 | null | 215 | "plus 50 thiol 70 alkylthio_N_aromatic 40 ester 35 unfavorable_heavy_atom_count 20" | "1ED9152387B2CF52" | "[NH2:1][C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][C:9](=[N:10]2)[SH:11])[CH2:12][CH2:13][CH2:14][CH2:15]3.[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]4[CH2:34][CH2:35][CH2:36][C:37]4=O)[C:39]([CH3:41])=O>>[N:1]4([C:2]2=[C:3]1[C:4]3=[C:5]([S:6][C:7]1=[N:8][C:9](=[N:10]2)[SH:11])[CH2:12][CH2:13][CH2:14][CH2:15]... | 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/C10H11N3S2/c11-8-7-5-3-1-2-4-6(5)15-9(7)13-10(14)12-8/h1-4H2,(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<>C21H23N3O2S2/c1-3-26-20(25)16-11(2)24(14-9-6-8-12(14)16)18-17-13-7-4-5-10-15(13)28-19(17)23-21(27)22-18/h3-10H2,1-2H3,(H,22,23,27)/d+" | "Long-RInChIKey=SA-FUHFF-BVCFRCXNYKHHCX-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--VGAUBAFKZLMFBG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BINCFQDFHX-VGAUBAFKZL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GQTDWJHAWOOJEFSXM-NUHFFFADPSCTJSA" | "569255A7F22452BF" | "NC2=C1C3=C(SC1=NC(=N2)S)CCCC3" | ENAMINE2019Q4 | "EN300-05310" | "InChI=1S/C10H11N3S2/c11-8-7-5-3-1-2-4-6(5)15-9(7)13-10(14)12-8/h1-4H2,(H3,11,12,13,14)" | "InChIKey=BVCFRCXNYKHHCX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-05310" | "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 | 708 |
"A17AB86EBB09106B_8995B7D3A91D1F0F_1031_UN" | "A17AB86EBB09106B" | "[N]3(C1=NC(=CS1)CN2CCCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C18H25N3O2S" | 347.4744 | 6 | 0 | 5 | 75.6 | 0.5556 | 443.9798 | 0.7228 | 0 | 2 0 | 5 | 24 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C18H25N3O2S/c1-5-23-17(22)16-12(2)13(3)21(14(16)4)18-19-15(11-24-18)10-20-8-6-7-9-20/h11H,5-10H2,1-4H3" | "InChIKey=FICZKHXLHZZPJR-UHFFFAOYSA-N" | "A17AB86EBB09106B" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.735 | null | 85 | "plus 50 ester 35" | "96C18E1DBE1E7FB2" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2.[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=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[C:34](=[C:32]([C:31](=[C:37]3[CH3:39])[C:29]([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!C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)<>C18H25N3O2S/c1-5-23-17(22)16-12(2)13(3)21(14(16)4)18-19-15(11-24-18)10-20-8-6-7-9-20/h11H,5-10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UYCNPLJANDOZKX-UHFFFAOYSA-N--FICZKHXLHZZPJR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZIPLZIVANV-FICZKHXLHZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OETSLLDLETXONMHVF-NUHFFFADPSCTJSA" | "505A429E705C3028" | "NC1=NC(=CS1)CN2CCCC2" | ENAMINE2019Q4 | "EN300-10191" | "InChI=1S/C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)" | "InChIKey=UYCNPLJANDOZKX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10191" | "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 | 709 |
"9CD5982194D44FA5_CFC1F7115365EC93_1031_UN" | "9CD5982194D44FA5" | "[N]3(C1=NC(=CS1)CN2CCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C19H25N3O2S" | 359.4854 | 6 | 0 | 5 | 75.6 | 0.5789 | 485.2897 | 0.7133 | 0 | 2 0 | 5 | 25 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C19H25N3O2S/c1-3-24-18(23)17-13(2)22(16-8-6-7-15(16)17)19-20-14(12-25-19)11-21-9-4-5-10-21/h12H,3-11H2,1-2H3" | "InChIKey=IJZBLYQBSFNDSG-UHFFFAOYSA-N" | "9CD5982194D44FA5" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.543 | null | 85 | "plus 50 ester 35" | "ECD58EA4F59AE7B0" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2.[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=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[C:36]4=[C:32]([C:31](=[C:38]3[CH3:40])[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!C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)<>C19H25N3O2S/c1-3-24-18(23)17-13(2)22(16-8-6-7-15(16)17)19-20-14(12-25-19)11-21-9-4-5-10-21/h12H,3-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UYCNPLJANDOZKX-UHFFFAOYSA-N--IJZBLYQBSFNDSG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RAXNNXAXYM-IJZBLYQBSF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HTRDOQXTMUTZQMJWX-NUHFFFADPSCTJSA" | "505A429E705C3028" | "NC1=NC(=CS1)CN2CCCC2" | ENAMINE2019Q4 | "EN300-10191" | "InChI=1S/C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)" | "InChIKey=UYCNPLJANDOZKX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10191" | "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 | 710 |
"31B77096B73FF7C7_9A24A49532BC0DAF_1031_UN" | "31B77096B73FF7C7" | "CC2CCN(CCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC2" | "C19H32N2O2" | 320.474 | 7 | 0 | 3 | 34.47 | 0.7368 | 379.5659 | 0.7616 | 0 | 1 0 | 3 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C19H32N2O2/c1-6-23-19(22)18-15(3)16(4)21(17(18)5)11-7-10-20-12-8-14(2)9-13-20/h14H,6-13H2,1-5H3" | "InChIKey=YKMOYCCUZXOJOF-UHFFFAOYSA-N" | "31B77096B73FF7C7" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.599 | 3.417 | 35 | "ester 35" | "F2948B70B987C441" | "[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][NH2:9])[CH2:10][CH2:11]1.[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][CH:2]2[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][N:9]1[C:40](=[C:38]([C:37](=[C:43]1[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36]... | 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!C9H20N2/c1-9-3-7-11(8-4-9)6-2-5-10/h9H,2-8,10H2,1H3<>C19H32N2O2/c1-6-23-19(22)18-15(3)16(4)21(17(18)5)11-7-10-20-12-8-14(2)9-13-20/h14H,6-13H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KJZUUHBRCBCMNK-UHFFFAOYSA-N--YKMOYCCUZXOJOF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ADIUURKFXV-YKMOYCCUZX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OYJDTQAOPWJQCTGFY-NUHFFFADPSCTJSA" | "43EB51D8EBFD2288" | "CC1CCN(CCCN)CC1" | ENAMINE2019Q4 | "EN300-14073" | "InChI=1S/C9H20N2/c1-9-3-7-11(8-4-9)6-2-5-10/h9H,2-8,10H2,1H3" | "InChIKey=KJZUUHBRCBCMNK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14073" | "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 | 711 |
"4B63012DD9D8A81E_DC70E457C8C4FE33_1031_UN" | "4B63012DD9D8A81E" | "CC3CCN(CCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CC3" | "C20H32N2O2" | 332.485 | 7 | 0 | 3 | 34.47 | 0.75 | 419.8619 | 0.7586 | 0 | 1 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C20H32N2O2/c1-4-24-20(23)19-16(3)22(18-8-5-7-17(18)19)12-6-11-21-13-9-15(2)10-14-21/h15H,4-14H2,1-3H3" | "InChIKey=JYEADOKXDRFZPC-UHFFFAOYSA-N" | "4B63012DD9D8A81E" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.407 | 3.457 | 35 | "ester 35" | "956DCC18F6EB5C1E" | "[CH3:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][NH2:9])[CH2:10][CH2:11]1.[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][CH:2]3[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][N:9]1[C:42]2=[C:38]([C:37](=[C:44]1[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=... | 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!C9H20N2/c1-9-3-7-11(8-4-9)6-2-5-10/h9H,2-8,10H2,1H3<>C20H32N2O2/c1-4-24-20(23)19-16(3)22(18-8-5-7-17(18)19)12-6-11-21-13-9-15(2)10-14-21/h15H,4-14H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KJZUUHBRCBCMNK-UHFFFAOYSA-N--JYEADOKXDRFZPC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UZSXVUDYYU-JYEADOKXDR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FQGGEEMRTKXYTNQJZ-NUHFFFADPSCTJSA" | "43EB51D8EBFD2288" | "CC1CCN(CCCN)CC1" | ENAMINE2019Q4 | "EN300-14073" | "InChI=1S/C9H20N2/c1-9-3-7-11(8-4-9)6-2-5-10/h9H,2-8,10H2,1H3" | "InChIKey=KJZUUHBRCBCMNK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-14073" | "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 | 712 |
"F83E2450D20B8844_B296A49347969C8D_1031_UN" | "F83E2450D20B8844" | "[N]2(CCCOC1=C(C=CC=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H24FNO3" | 333.4019 | 8 | 0 | 4 | 40.46 | 0.4211 | 406.0731 | 0.7171 | 0.5 | 0 0 | 4 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H24FNO3/c1-5-23-19(22)18-13(2)14(3)21(15(18)4)11-8-12-24-17-10-7-6-9-16(17)20/h6-7,9-10H,5,8,11-12H2,1-4H3" | "InChIKey=CREHALFPZHRORU-UHFFFAOYSA-N" | "F83E2450D20B8844" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.262 | 3.929 | 35 | "ester 35" | "85D5D865C7031808" | "[NH2:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[F: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>>[N:1]2([CH2:2][CH2:3][CH2:4][O:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[F:12])[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O: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!C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2<>C19H24FNO3/c1-5-23-19(22)18-13(2)14(3)21(15(18)4)11-8-12-24-17-10-7-6-9-16(17)20/h6-7,9-10H,5,8,11-12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XYQHFXOXCODNSC-UHFFFAOYSA-N--CREHALFPZHRORU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LPIZBUCUOY-CREHALFPZH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JYICLWWVEBXEQTWCJ-NUHFFFADPSCTJSA" | "6B5951DE9ED7B3AA" | "NCCCOC1=C(C=CC=C1)F" | ENAMINE2019Q4 | "EN300-15333" | "InChI=1S/C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2" | "InChIKey=XYQHFXOXCODNSC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-15333" | "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 | 713 |
"1C732CE4520AEBE1_F4C2E451BDEE6F11_1031_UN" | "1C732CE4520AEBE1" | "[N]2(CCCOC1=C(C=CC=C1)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H24FNO3" | 345.4129 | 8 | 0 | 4 | 40.46 | 0.45 | 446.6572 | 0.7148 | 0.5 | 0 0 | 4 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24FNO3/c1-3-24-20(23)19-14(2)22(17-10-6-8-15(17)19)12-7-13-25-18-11-5-4-9-16(18)21/h4-5,9,11H,3,6-8,10,12-13H2,1-2H3" | "InChIKey=UDCWETZZUUIKLS-UHFFFAOYSA-N" | "1C732CE4520AEBE1" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.07 | 3.969 | 35 | "ester 35" | "98497B3233F771A6" | "[NH2:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[F: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>>[N:1]2([CH2:2][CH2:3][CH2:4][O:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[F:12])[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!C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2<>C20H24FNO3/c1-3-24-20(23)19-14(2)22(17-10-6-8-15(17)19)12-7-13-25-18-11-5-4-9-16(18)21/h4-5,9,11H,3,6-8,10,12-13H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XYQHFXOXCODNSC-UHFFFAOYSA-N--UDCWETZZUUIKLS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NDOHWZUEGP-UDCWETZZUU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MQNRHNRFMSLPNQWUJ-NUHFFFADPSCTJSA" | "6B5951DE9ED7B3AA" | "NCCCOC1=C(C=CC=C1)F" | ENAMINE2019Q4 | "EN300-15333" | "InChI=1S/C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2" | "InChIKey=XYQHFXOXCODNSC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-15333" | "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 | 714 |
"623A76BC85DACF07_C360BFB61BF1A2C8_1031_UN" | "623A76BC85DACF07" | "[N]3(CC1=C(C=CC=C1)C[S](=O)(=O)N2CCOCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C22H30N2O5S" | 434.5494 | 8 | 0 | 6 | 86.22 | 0.5 | 673.5056 | 0.6302 | 0.5 | 1 0 | 6 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H30N2O5S/c1-5-29-22(25)21-16(2)17(3)24(18(21)4)14-19-8-6-7-9-20(19)15-30(26,27)23-10-12-28-13-11-23/h6-9H,5,10-15H2,1-4H3" | "InChIKey=WWGYJNIWAVDFGK-UHFFFAOYSA-N" | "623A76BC85DACF07" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.406 | 2.251 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "0E28A59E2088798D" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]([CH3:44])[C:45]([CH3:47])=O)[C:48]([CH3:50])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][S:10](=[O:11])(=[O: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!C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2<>C22H30N2O5S/c1-5-29-22(25)21-16(2)17(3)24(18(21)4)14-19-8-6-7-9-20(19)15-30(26,27)23-10-12-28-13-11-23/h6-9H,5,10-15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AJHVMHVPGHXSRV-UHFFFAOYSA-N--WWGYJNIWAVDFGK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FDJYQBXDJP-WWGYJNIWAV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WTGLBVSZKDLZPIBSB-NUHFFFADPSCTJSA" | "1AAF4AFBC2B08DEF" | "NCC1=C(C=CC=C1)C[S](=O)(=O)N2CCOCC2" | ENAMINE2019Q4 | "EN300-23981" | "InChI=1S/C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2" | "InChIKey=AJHVMHVPGHXSRV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-23981" | "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 | 715 |
"D87B8C76A8CE9FAB_8534FF74E1895154_1031_UN" | "D87B8C76A8CE9FAB" | "[N]3(CC1=C(C=CC=C1)C[S](=O)(=O)N2CCOCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C23H30N2O5S" | 446.5604 | 8 | 0 | 6 | 86.22 | 0.5217 | 717.9687 | 0.6145 | 0.5 | 1 0 | 6 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C23H30N2O5S/c1-3-30-23(26)22-17(2)25(21-10-6-9-20(21)22)15-18-7-4-5-8-19(18)16-31(27,28)24-11-13-29-14-12-24/h4-5,7-8H,3,6,9-16H2,1-2H3" | "InChIKey=ZOSNANZFTQPGNO-UHFFFAOYSA-N" | "D87B8C76A8CE9FAB" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.214 | 2.291 | 75 | "ester 35 unfavorable_heavy_atom_count 40" | "6B87CF336028DC04" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]3[CH2:44][CH2:45][CH2:46][C:47]3=O)[C:49]([CH3:51])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][S:10](=[O:11])(=... | 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!C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2<>C23H30N2O5S/c1-3-30-23(26)22-17(2)25(21-10-6-9-20(21)22)15-18-7-4-5-8-19(18)16-31(27,28)24-11-13-29-14-12-24/h4-5,7-8H,3,6,9-16H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AJHVMHVPGHXSRV-UHFFFAOYSA-N--ZOSNANZFTQPGNO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VHGJVJYSNN-ZOSNANZFTQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BUMFOILIQNDHMHHTF-NUHFFFADPSCTJSA" | "1AAF4AFBC2B08DEF" | "NCC1=C(C=CC=C1)C[S](=O)(=O)N2CCOCC2" | ENAMINE2019Q4 | "EN300-23981" | "InChI=1S/C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2" | "InChIKey=AJHVMHVPGHXSRV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-23981" | "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 | 716 |
"B5445E46C3D75F4B_61FD14064C656C4C_1031_UN" | "B5445E46C3D75F4B" | "[N]2(CC1=C(C=CC=C1)OC(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C18H20F3NO3" | 355.3561 | 6 | 0 | 6 | 40.46 | 0.3889 | 457.3375 | 0.7438 | 0.5 | 0 0 | 6 | 25 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C18H20F3NO3/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-8-6-7-9-15(14)25-18(19,20)21/h6-9H,5,10H2,1-4H3" | "InChIKey=RZDJGEZPCFSVNZ-UHFFFAOYSA-N" | "B5445E46C3D75F4B" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.893 | 4.961 | 35 | "ester 35" | "16EB51179797A5B5" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13].[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][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13])[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2<>C18H20F3NO3/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-8-6-7-9-15(14)25-18(19,20)21/h6-9H,5,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FYXMMFFZMQMXCQ-UHFFFAOYSA-N--RZDJGEZPCFSVNZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OAWJLYWGXR-RZDJGEZPCF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HLOVHUHCILRWJNCQW-NUHFFFADPSCTJSA" | "B832E14B9524436B" | "NCC1=C(C=CC=C1)OC(F)(F)F" | ENAMINE2019Q4 | "EN300-24113" | "InChI=1S/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2" | "InChIKey=FYXMMFFZMQMXCQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-24113" | "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 | 717 |
"7311872164F3CE75_27A954C4B61D9FD0_1031_UN" | "7311872164F3CE75" | "[N]2(CC1=C(C=CC=C1)OC(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C19H20F3NO3" | 367.3671 | 6 | 0 | 6 | 40.46 | 0.4211 | 498.9112 | 0.7425 | 0.5 | 0 0 | 6 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C19H20F3NO3/c1-3-25-18(24)17-12(2)23(15-9-6-8-14(15)17)11-13-7-4-5-10-16(13)26-19(20,21)22/h4-5,7,10H,3,6,8-9,11H2,1-2H3" | "InChIKey=XFAWPBPPEFHLOZ-UHFFFAOYSA-N" | "7311872164F3CE75" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.701 | 5.001 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "8314B50CFFF40675" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13].[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][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13])[C:32]3=[C:28]([C:27](=[C:34]2[CH3... | 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!C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2<>C19H20F3NO3/c1-3-25-18(24)17-12(2)23(15-9-6-8-14(15)17)11-13-7-4-5-10-16(13)26-19(20,21)22/h4-5,7,10H,3,6,8-9,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FYXMMFFZMQMXCQ-UHFFFAOYSA-N--XFAWPBPPEFHLOZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RPRLYCSOQU-XFAWPBPPEF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HFIXDBORZMNPCNHIG-NUHFFFADPSCTJSA" | "B832E14B9524436B" | "NCC1=C(C=CC=C1)OC(F)(F)F" | ENAMINE2019Q4 | "EN300-24113" | "InChI=1S/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2" | "InChIKey=FYXMMFFZMQMXCQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-24113" | "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 | 718 |
"6A9595F770B77294_D18E42804D4A63C9_1031_UN" | "6A9595F770B77294" | "[N]3(C2=NN=C(SCC1=CC=CS1)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C17H19N3O2S3" | 393.536 | 7 | 0 | 7 | 138.79 | 0.3529 | 470.419 | 0.5755 | 0 | 2 0 | 7 | 25 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C17H19N3O2S3/c1-5-22-15(21)14-10(2)11(3)20(12(14)4)16-18-19-17(25-16)24-9-13-7-6-8-23-13/h6-8H,5,9H2,1-4H3" | "InChIKey=HAOWUPACBPPNQN-UHFFFAOYSA-N" | "6A9595F770B77294" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.115 | null | 105 | "plus 50 alkylthio_N_aromatic 20 ester 35" | "094AD2DD58490DC0" | "[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][S:12]1)[S:13]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][S:12]1)[S:13]2)[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24... | 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!C7H7N3S3/c8-6-9-10-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,9)<>C17H19N3O2S3/c1-5-22-15(21)14-10(2)11(3)20(12(14)4)16-18-19-17(25-16)24-9-13-7-6-8-23-13/h6-8H,5,9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IXGRQFSVJGXNSG-UHFFFAOYSA-N--HAOWUPACBPPNQN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OQDBNDBMSS-HAOWUPACBP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IEFQZZVWWVKBTAPQT-NUHFFFADPSCTJSA" | "0841B7CD940B4CEE" | "NC2=NN=C(SCC1=CC=CS1)S2" | ENAMINE2019Q4 | "EN300-13043" | "InChI=1S/C7H7N3S3/c8-6-9-10-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,9)" | "InChIKey=IXGRQFSVJGXNSG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13043" | "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 | 719 |
"4DE5C1A63196B11A_97DA0242B7329055_1031_UN" | "4DE5C1A63196B11A" | "[N]3(C2=NN=C(SCC1=CC=CS1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C18H19N3O2S3" | 405.547 | 7 | 0 | 7 | 138.79 | 0.3889 | 512.073 | 0.5666 | 0 | 2 0 | 7 | 26 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C18H19N3O2S3/c1-3-23-16(22)15-11(2)21(14-8-4-7-13(14)15)17-19-20-18(26-17)25-10-12-6-5-9-24-12/h5-6,9H,3-4,7-8,10H2,1-2H3" | "InChIKey=ZZGKEWPXZRZWGF-UHFFFAOYSA-N" | "4DE5C1A63196B11A" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.923 | null | 112 | "plus 50 alkylthio_N_aromatic 20 ester 35 unfavorable_heavy_atom_count 6.66667" | "1823021DA83FE4C1" | "[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][S:12]1)[S:13]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][S:12]1)[S:13]2)[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35]... | 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!C7H7N3S3/c8-6-9-10-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,9)<>C18H19N3O2S3/c1-3-23-16(22)15-11(2)21(14-8-4-7-13(14)15)17-19-20-18(26-17)25-10-12-6-5-9-24-12/h5-6,9H,3-4,7-8,10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IXGRQFSVJGXNSG-UHFFFAOYSA-N--ZZGKEWPXZRZWGF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XVRRUBKPQH-ZZGKEWPXZR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZVHSOVUALUFPALNEE-NUHFFFADPSCTJSA" | "0841B7CD940B4CEE" | "NC2=NN=C(SCC1=CC=CS1)S2" | ENAMINE2019Q4 | "EN300-13043" | "InChI=1S/C7H7N3S3/c8-6-9-10-7(13-6)12-4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,9)" | "InChIKey=IXGRQFSVJGXNSG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13043" | "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 | 720 |
"EFB0C9E3F9C7E9FB_B0304EE37E82CA6D_1031_UN" | "EFB0C9E3F9C7E9FB" | "CN(C)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC2=CC=CC=C2" | "C21H30N2O2" | 342.4802 | 8 | 0 | 3 | 34.47 | 0.4762 | 420.1191 | 0.7217 | 0.5 | 1 0 | 3 | 25 | "1 0 1 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C21H30N2O2/c1-7-25-21(24)20-15(2)16(3)23(17(20)4)14-19(22(5)6)13-18-11-9-8-10-12-18/h8-12,19H,7,13-14H2,1-6H3" | "InChIKey=NRWARRGGTXUCPI-UHFFFAOYSA-N" | "EFB0C9E3F9C7E9FB" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.774 | 3.685 | 35 | "ester 35" | "DEA3BA491A1A3335" | "[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1.[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])[CH:4]([CH2:5][N:6]1[C:40](=[C:38]([C:37](=[C:43]1[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[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!C11H18N2/c1-13(2)11(9-12)8-10-6-4-3-5-7-10/h3-7,11H,8-9,12H2,1-2H3<>C21H30N2O2/c1-7-25-21(24)20-15(2)16(3)23(17(20)4)14-19(22(5)6)13-18-11-9-8-10-12-18/h8-12,19H,7,13-14H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UNKNAPRNXOMOJQ-UHFFFAOYSA-N--NRWARRGGTXUCPI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IZACTQAGSX-NRWARRGGTX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SDHOYJBDTMDBPLQIZ-NUHFFFADPSCTJSA" | "69FFBBAEA7C3E54A" | "CN(C)C(CN)CC1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-10614" | "InChI=1S/C11H18N2/c1-13(2)11(9-12)8-10-6-4-3-5-7-10/h3-7,11H,8-9,12H2,1-2H3" | "InChIKey=UNKNAPRNXOMOJQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10614" | "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 | 721 |
"2A346DA9BAD0D5F8_F6640E2184FA39F1_1031_UN" | "2A346DA9BAD0D5F8" | "CN(C)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CC3=CC=CC=C3" | "C22H30N2O2" | 354.4912 | 8 | 0 | 3 | 34.47 | 0.5 | 461.0586 | 0.7154 | 0.5 | 1 0 | 3 | 26 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H30N2O2/c1-5-26-22(25)21-16(2)24(20-13-9-12-19(20)21)15-18(23(3)4)14-17-10-7-6-8-11-17/h6-8,10-11,18H,5,9,12-15H2,1-4H3" | "InChIKey=VCNJEWIPAPSGAV-UHFFFAOYSA-N" | "2A346DA9BAD0D5F8" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.582 | 3.725 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "4419AAE5E2B72400" | "[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1.[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])[CH:4]([CH2:5][N:6]1[C:42]2=[C:38]([C:37](=[C:44]1[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36]... | 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!C11H18N2/c1-13(2)11(9-12)8-10-6-4-3-5-7-10/h3-7,11H,8-9,12H2,1-2H3<>C22H30N2O2/c1-5-26-22(25)21-16(2)24(20-13-9-12-19(20)21)15-18(23(3)4)14-17-10-7-6-8-11-17/h6-8,10-11,18H,5,9,12-15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UNKNAPRNXOMOJQ-UHFFFAOYSA-N--VCNJEWIPAPSGAV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZPCJEPKLIB-VCNJEWIPAP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VVLWWFXZGYHTALKTQ-NUHFFFADPSCTJSA" | "69FFBBAEA7C3E54A" | "CN(C)C(CN)CC1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-10614" | "InChI=1S/C11H18N2/c1-13(2)11(9-12)8-10-6-4-3-5-7-10/h3-7,11H,8-9,12H2,1-2H3" | "InChIKey=UNKNAPRNXOMOJQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-10614" | "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 | 722 |
"125F67C6F9ED6E31_BE39227F7638DEFA_1031_UN" | "125F67C6F9ED6E31" | "CC(=O)NCC1=CC=C(O1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H23N3O4S" | 401.4794 | 7 | 1 | 6 | 114.6 | 0.35 | 577.6541 | 0.6276 | 0 | 1 0 | 7 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H23N3O4S/c1-6-26-19(25)18-11(2)12(3)23(13(18)4)20-22-16(10-28-20)17-8-7-15(27-17)9-21-14(5)24/h7-8,10H,6,9H2,1-5H3,(H,21,24)" | "InChIKey=PKIUADHHTAODAW-UHFFFAOYSA-N" | "125F67C6F9ED6E31" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.526 | null | 105 | "ester 35 unfavorable_heavy_atom_count 20 furan 50" | "350FDBE50BC40531" | "[CH3:1][C:2](=[O:3])[NH:4][CH2:5][C:6]1=[CH:7][CH:8]=[C:9]([O:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[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](=[O:3])[NH:4][CH2:5][C:6]1=[CH:7][CH:8]=[C:9]([O:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{14 {}}} {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/C10H11N3O2S/c1-6(14)12-4-7-2-3-9(15-7)8-5-16-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H23N3O4S/c1-6-26-19(25)18-11(2)12(3)23(13(18)4)20-22-16(10-28-20)17-8-7-15(27-17)9-21-14(5)24/h7-8,10H,6,9H2,1-5H3,(H,21,24)/d+" | "Long-RInChIKey=SA-FUHFF-HMOORGLQDZENJJ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--PKIUADHHTAODAW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WSBKDGKAKQ-PKIUADHHTA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QMCJSYLIOYIHDXHYK-NUHFFFADPSCTJSA" | "67F6D732AF79F1DD" | "CC(=O)NCC1=CC=C(O1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-15412" | "InChI=1S/C10H11N3O2S/c1-6(14)12-4-7-2-3-9(15-7)8-5-16-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)" | "InChIKey=HMOORGLQDZENJJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-15412" | "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 | 723 |
"E65C75ED35EA2EFF_F86D62BD8C402D66_1031_UN" | "E65C75ED35EA2EFF" | "CC(=O)NCC1=CC=C(O1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H23N3O4S" | 413.4904 | 7 | 1 | 6 | 114.6 | 0.381 | 620.7336 | 0.6137 | 0 | 1 0 | 7 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H23N3O4S/c1-4-27-20(26)19-12(2)24(17-7-5-6-15(17)19)21-23-16(11-29-21)18-9-8-14(28-18)10-22-13(3)25/h8-9,11H,4-7,10H2,1-3H3,(H,22,25)" | "InChIKey=CBQBBALJZDJVTN-UHFFFAOYSA-N" | "E65C75ED35EA2EFF" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.334 | null | 112 | "ester 35 unfavorable_heavy_atom_count 26.6667 furan 50" | "69AB12CFCF28E133" | "[CH3:1][C:2](=[O:3])[NH:4][CH2:5][C:6]1=[CH:7][CH:8]=[C:9]([O:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[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][C:2](=[O:3])[NH:4][CH2:5][C:6]1=[CH:7][CH:8]=[C:9]([O:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{14 {}}} {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/C10H11N3O2S/c1-6(14)12-4-7-2-3-9(15-7)8-5-16-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H23N3O4S/c1-4-27-20(26)19-12(2)24(17-7-5-6-15(17)19)21-23-16(11-29-21)18-9-8-14(28-18)10-22-13(3)25/h8-9,11H,4-7,10H2,1-3H3,(H,22,25)/d+" | "Long-RInChIKey=SA-FUHFF-HMOORGLQDZENJJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CBQBBALJZDJVTN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FHJIKGKVER-CBQBBALJZD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GUSIXEJUXCIIPPQOB-NUHFFFADPSCTJSA" | "67F6D732AF79F1DD" | "CC(=O)NCC1=CC=C(O1)C2=CSC(=N2)N" | ENAMINE2019Q4 | "EN300-15412" | "InChI=1S/C10H11N3O2S/c1-6(14)12-4-7-2-3-9(15-7)8-5-16-10(11)13-8/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)" | "InChIKey=HMOORGLQDZENJJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-15412" | "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 | 724 |
"B47D1CE9D66B84FB_488AC54C00C64B7B_1031_UN" | "B47D1CE9D66B84FB" | "CCOC(=O)C1=C(SC(=C1C)C(=O)N(CC)CC)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C23H32N2O5S" | 448.5762 | 10 | 0 | 6 | 106.08 | 0.5217 | 655.8781 | 0.502 | 0 | 0 0 | 6 | 31 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C23H32N2O5S/c1-9-24(10-2)20(26)19-14(6)18(23(28)30-12-4)21(31-19)25-15(7)13(5)17(16(25)8)22(27)29-11-3/h9-12H2,1-8H3" | "InChIKey=GKRHGHJWAONGAW-UHFFFAOYSA-N" | "B47D1CE9D66B84FB" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.413 | null | 110 | "ester 70 unfavorable_heavy_atom_count 40" | "40E1F93F58228518" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[N:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[NH2:19].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](... | 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!C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3<>C23H32N2O5S/c1-9-24(10-2)20(26)19-14(6)18(23(28)30-12-4)21(31-19)25-15(7)13(5)17(16(25)8)22(27)29-11-3/h9-12H2,1-8H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CQFLXLZREFAIKV-UHFFFAOYSA-N--GKRHGHJWAONGAW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XYJOPSVDHR-GKRHGHJWAO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LASZMEAZLCAOQUXIB-NUHFFFADPSCTJSA" | "91453001D987645C" | "CCOC(=O)C1=C(SC(=C1C)C(=O)N(CC)CC)N" | ENAMINE2019Q4 | "EN300-04591" | "InChI=1S/C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3" | "InChIKey=CQFLXLZREFAIKV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04591" | "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 | 725 |
"57B813F7D9502514_0EDE858EFABEB8E7_1031_UN" | "57B813F7D9502514" | "CCOC(=O)C1=C(SC(=C1C)C(=O)N(CC)CC)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C24H32N2O5S" | 460.5872 | 10 | 0 | 6 | 106.08 | 0.5417 | 699.8771 | 0.4906 | 0 | 0 0 | 6 | 32 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C24H32N2O5S/c1-7-25(8-2)21(27)20-14(5)18(23(28)30-9-3)22(32-20)26-15(6)19(24(29)31-10-4)16-12-11-13-17(16)26/h7-13H2,1-6H3" | "InChIKey=QWZRRLZMPSSGOZ-UHFFFAOYSA-N" | "57B813F7D9502514" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.221 | null | 117 | "ester 70 unfavorable_heavy_atom_count 46.6667" | "435D44C2903DE59E" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[N:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[NH2:19].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]2[CH2:47][CH2:48][CH2:49][C:50]2=O)[C:52]([CH3:54])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[... | 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!C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3<>C24H32N2O5S/c1-7-25(8-2)21(27)20-14(5)18(23(28)30-9-3)22(32-20)26-15(6)19(24(29)31-10-4)16-12-11-13-17(16)26/h7-13H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CQFLXLZREFAIKV-UHFFFAOYSA-N--QWZRRLZMPSSGOZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HFUAUWVKNM-QWZRRLZMPS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GCEAEXUAZZDQHSQNG-NUHFFFADPSCTJSA" | "91453001D987645C" | "CCOC(=O)C1=C(SC(=C1C)C(=O)N(CC)CC)N" | ENAMINE2019Q4 | "EN300-04591" | "InChI=1S/C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3" | "InChIKey=CQFLXLZREFAIKV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-04591" | "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 | 726 |
"34BBAFE7B4B77FEC_466D82A2F12BD5E2_1031_UN" | "34BBAFE7B4B77FEC" | "CCC(CC)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)N(C)C" | "C19H34N2O2" | 322.4898 | 9 | 0 | 3 | 34.47 | 0.7368 | 368.3811 | 0.6812 | 0 | 1 0 | 3 | 23 | "1 0 1 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C19H34N2O2/c1-9-16(10-2)17(20(7)8)12-21-14(5)13(4)18(15(21)6)19(22)23-11-3/h16-17H,9-12H2,1-8H3" | "InChIKey=UMMXGALMKGVIOK-UHFFFAOYSA-N" | "34BBAFE7B4B77FEC" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.122 | 3.888 | 35 | "ester 35" | "5E35BADB308A5476" | "[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]([CH3:10])[CH3:11].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]([CH3:41])[C:42]([CH3:44])=O)[C:45]([CH3:47])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:42](=[C:40]([C:39](=[C:45]1[CH3:47])[C:37]([O:36][CH2:35][CH3:34])=[O:38])[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!C9H22N2/c1-5-8(6-2)9(7-10)11(3)4/h8-9H,5-7,10H2,1-4H3<>C19H34N2O2/c1-9-16(10-2)17(20(7)8)12-21-14(5)13(4)18(15(21)6)19(22)23-11-3/h16-17H,9-12H2,1-8H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KSMHCPGLPFFCFA-UHFFFAOYSA-N--UMMXGALMKGVIOK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ULXPMSKJVY-UMMXGALMKG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XMLJUWWQZCGODGSXS-NUHFFFADPSCTJSA" | "9FA277EF286AFAC5" | "CCC(CC)C(CN)N(C)C" | ENAMINE2019Q4 | "EN300-28775" | "InChI=1S/C9H22N2/c1-5-8(6-2)9(7-10)11(3)4/h8-9H,5-7,10H2,1-4H3" | "InChIKey=KSMHCPGLPFFCFA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28775" | "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 | 727 |
"3D9E327E52772C54_0039C2600B53267E_1031_UN" | "3D9E327E52772C54" | "CCC(CC)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)N(C)C" | "C20H34N2O2" | 334.5008 | 9 | 0 | 3 | 34.47 | 0.75 | 408.443 | 0.6802 | 0 | 1 0 | 3 | 24 | "1 0 1 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C20H34N2O2/c1-7-15(8-2)18(21(5)6)13-22-14(4)19(20(23)24-9-3)16-11-10-12-17(16)22/h15,18H,7-13H2,1-6H3" | "InChIKey=ZJGDBLVSZZDWOS-UHFFFAOYSA-N" | "3D9E327E52772C54" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.93 | 3.928 | 35 | "ester 35" | "F60B4D395F7AFDAD" | "[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]([CH3:10])[CH3:11].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]1[CH2:41][CH2:42][CH2:43][C:44]1=O)[C:46]([CH3:48])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:44]2=[C:40]([C:39](=[C:46]1[CH3:48])[C:37]([O:36][CH2:35][CH3:34])=[O: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!C9H22N2/c1-5-8(6-2)9(7-10)11(3)4/h8-9H,5-7,10H2,1-4H3<>C20H34N2O2/c1-7-15(8-2)18(21(5)6)13-22-14(4)19(20(23)24-9-3)16-11-10-12-17(16)22/h15,18H,7-13H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KSMHCPGLPFFCFA-UHFFFAOYSA-N--ZJGDBLVSZZDWOS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IZDOHBFYWC-ZJGDBLVSZZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OPPMURXXYRPGDBRBK-NUHFFFADPSCTJSA" | "9FA277EF286AFAC5" | "CCC(CC)C(CN)N(C)C" | ENAMINE2019Q4 | "EN300-28775" | "InChI=1S/C9H22N2/c1-5-8(6-2)9(7-10)11(3)4/h8-9H,5-7,10H2,1-4H3" | "InChIKey=KSMHCPGLPFFCFA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28775" | "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 | 728 |
"48CAFC599E8D210B_F2CB4D33A27435BC_1031_UN" | "48CAFC599E8D210B" | "[N]2(CC1=C(C=CC=C1)[N](=O)=O)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H20N2O4" | 316.356 | 5 | 0 | 4 | 77.05 | 0.3529 | 477.4753 | 0.8322 | 0.5 | 0 0 | 4 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H20N2O4/c1-5-23-17(20)16-11(2)12(3)18(13(16)4)10-14-8-6-7-9-15(14)19(21)22/h6-9H,5,10H2,1-4H3" | "InChIKey=XCWIOPIRGISYCB-UHFFFAOYSA-N" | "48CAFC599E8D210B" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.618 | 3.471 | 295 | "abnormal_valence 100 ester 35 nitro 60" | "C6BD6B013EDCEF55" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9](=[O:10])=[O:11].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9](=[O:10])=[O:11])[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21][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!C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2<>C17H20N2O4/c1-5-23-17(20)16-11(2)12(3)18(13(16)4)10-14-8-6-7-9-15(14)19(21)22/h6-9H,5,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PYYRNLDFMZVKCV-UHFFFAOYSA-N--XCWIOPIRGISYCB-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GBZNJCHTIX-XCWIOPIRGI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UICAFYVNDVFMRDLDF-NUHFFFADPSCTJSA" | "2B04B87E7B351A9B" | "NCC1=C(C=CC=C1)[N](=O)=O" | ENAMINE2019Q4 | "EN300-42881" | "InChI=1S/C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2" | "InChIKey=PYYRNLDFMZVKCV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42881" | "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 | 729 |
"0ED369D821878066_B49F0DF1580CC620_1031_UN" | "0ED369D821878066" | "[N]2(CC1=C(C=CC=C1)[N](=O)=O)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H20N2O4" | 328.367 | 5 | 0 | 4 | 77.05 | 0.3889 | 519.602 | 0.83 | 0.5 | 0 0 | 4 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H20N2O4/c1-3-24-18(21)17-12(2)19(16-10-6-8-14(16)17)11-13-7-4-5-9-15(13)20(22)23/h4-5,7,9H,3,6,8,10-11H2,1-2H3" | "InChIKey=QFHHEJQRTQXFRL-UHFFFAOYSA-N" | "0ED369D821878066" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.426 | 3.511 | 295 | "abnormal_valence 100 ester 35 nitro 60" | "5273BC8236078DD9" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9](=[O:10])=[O:11].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[N:1]2([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9](=[O:10])=[O:11])[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:2... | 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!C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2<>C18H20N2O4/c1-3-24-18(21)17-12(2)19(16-10-6-8-14(16)17)11-13-7-4-5-9-15(13)20(22)23/h4-5,7,9H,3,6,8,10-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PYYRNLDFMZVKCV-UHFFFAOYSA-N--QFHHEJQRTQXFRL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SYWOZLRDPX-QFHHEJQRTQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WAEYRUKWCZMVHDFXI-NUHFFFADPSCTJSA" | "2B04B87E7B351A9B" | "NCC1=C(C=CC=C1)[N](=O)=O" | ENAMINE2019Q4 | "EN300-42881" | "InChI=1S/C7H8N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5,8H2" | "InChIKey=PYYRNLDFMZVKCV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-42881" | "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 | 730 |
"7408FAFE5F04FDA6_9283AC3101912584_1031_UN" | "7408FAFE5F04FDA6" | "CC(C)OC1=CC(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C20H27NO3" | 329.4382 | 7 | 0 | 3 | 40.46 | 0.45 | 411.6881 | 0.7455 | 0.5 | 0 0 | 3 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C20H27NO3/c1-7-23-20(22)19-14(4)15(5)21(16(19)6)12-17-9-8-10-18(11-17)24-13(2)3/h8-11,13H,7,12H2,1-6H3" | "InChIKey=SGAKHEBRAHTHCI-UHFFFAOYSA-N" | "7408FAFE5F04FDA6" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.524 | 4.477 | 35 | "ester 35" | "F524B39B7F31BD93" | "[CH3:1][CH:2]([CH3:3])[O:4][C:5]1=[CH:6][C:7](=[CH: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][CH:2]([CH3:3])[O:4][C:5]1=[CH:6][C:7](=[CH: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... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7,11H2,1-2H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H27NO3/c1-7-23-20(22)19-14(4)15(5)21(16(19)6)12-17-9-8-10-18(11-17)24-13(2)3/h8-11,13H,7,12H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-YRNFZPXUBVUYBJ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--SGAKHEBRAHTHCI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PNXDTIBZYQ-SGAKHEBRAH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NDLVMLHBAHYOCJDRC-NUHFFFADPSCTJSA" | "4B4C597CD8D00AA3" | "CC(C)OC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-44093" | "InChI=1S/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7,11H2,1-2H3" | "InChIKey=YRNFZPXUBVUYBJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-44093" | "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 | 731 |
"78AB16C6C02B5684_D4D7ECF3FBE9D618_1031_UN" | "78AB16C6C02B5684" | "CC(C)OC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C21H27NO3" | 341.4492 | 7 | 0 | 3 | 40.46 | 0.4762 | 452.4221 | 0.7458 | 0.5 | 0 0 | 3 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H27NO3/c1-5-24-21(23)20-15(4)22(19-11-7-10-18(19)20)13-16-8-6-9-17(12-16)25-14(2)3/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3" | "InChIKey=WSEFGNJOHBQQCM-UHFFFAOYSA-N" | "78AB16C6C02B5684" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.332 | 4.517 | 35 | "ester 35" | "4B0382FCF77EF623" | "[CH3:1][CH:2]([CH3:3])[O:4][C:5]1=[CH:6][C:7](=[CH: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][CH:2]([CH3:3])[O:4][C:5]1=[CH:6][C:7](=[CH:8][CH:9]=[CH:10]1)[CH2:11][N:12]2[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7,11H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27NO3/c1-5-24-21(23)20-15(4)22(19-11-7-10-18(19)20)13-16-8-6-9-17(12-16)25-14(2)3/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-YRNFZPXUBVUYBJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--WSEFGNJOHBQQCM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HDUIBNLOFP-WSEFGNJOHB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CGTLQROWXPANIFOSS-NUHFFFADPSCTJSA" | "4B4C597CD8D00AA3" | "CC(C)OC1=CC(=CC=C1)CN" | ENAMINE2019Q4 | "EN300-44093" | "InChI=1S/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7,11H2,1-2H3" | "InChIKey=YRNFZPXUBVUYBJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-44093" | "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 | 732 |
"B0FF98D96DFF6EEA_C90E32011DC63D0B_1031_UN" | "B0FF98D96DFF6EEA" | "[N]3(CC1OC2=C(OC1)C=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H23NO4" | 329.395 | 5 | 0 | 4 | 49.69 | 0.4211 | 443.0827 | 0.829 | 0.5 | 0 0 | 4 | 24 | "1 0 1 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C19H23NO4/c1-5-22-19(21)18-12(2)13(3)20(14(18)4)10-15-11-23-16-8-6-7-9-17(16)24-15/h6-9,15H,5,10-11H2,1-4H3" | "InChIKey=UJWVDQRKSGLKGU-UHFFFAOYSA-N" | "B0FF98D96DFF6EEA" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.485 | 3.298 | 35 | "ester 35" | "51E207678C71C1BD" | "[NH2:1][CH2:2][CH:3]1[O:4][C:5]2=[C:6]([O:7][CH2:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([CH2:2][CH:3]1[O:4][C:5]2=[C:6]([O:7][CH2:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:37])[C:27]([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!C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2<>C19H23NO4/c1-5-22-19(21)18-12(2)13(3)20(14(18)4)10-15-11-23-16-8-6-7-9-17(16)24-15/h6-9,15H,5,10-11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JHNURUNMNRSGRO-UHFFFAOYSA-N--UJWVDQRKSGLKGU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VMIURVZWPU-UJWVDQRKSG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KWMFJDBDUBGOLWXQX-NUHFFFADPSCTJSA" | "10C1C74CC487122C" | "NCC1OC2=C(OC1)C=CC=C2" | ENAMINE2019Q4 | "EN300-06015" | "InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2" | "InChIKey=JHNURUNMNRSGRO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-06015" | "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 | 733 |
"2C2F52B944DB688D_8F5A72C3E7BECE97_1031_UN" | "2C2F52B944DB688D" | "[N]3(CC1OC2=C(OC1)C=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H23NO4" | 341.406 | 5 | 0 | 4 | 49.69 | 0.45 | 484.3166 | 0.8234 | 0.5 | 0 0 | 4 | 25 | "1 0 1 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C20H23NO4/c1-3-23-20(22)19-13(2)21(16-8-6-7-15(16)19)11-14-12-24-17-9-4-5-10-18(17)25-14/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3" | "InChIKey=IIKRLVDYODHBNJ-UHFFFAOYSA-N" | "2C2F52B944DB688D" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.293 | 3.338 | 35 | "ester 35" | "AE09AF62DC103F1A" | "[NH2:1][CH2:2][CH:3]1[O:4][C:5]2=[C:6]([O:7][CH2:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([CH2:2][CH:3]1[O:4][C:5]2=[C:6]([O:7][CH2:8]1)[CH:9]=[CH:10][CH:11]=[CH:12]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27... | 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!C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2<>C20H23NO4/c1-3-23-20(22)19-13(2)21(16-8-6-7-15(16)19)11-14-12-24-17-9-4-5-10-18(17)25-14/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JHNURUNMNRSGRO-UHFFFAOYSA-N--IIKRLVDYODHBNJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-SUVISJRBHB-IIKRLVDYOD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MWZNMBSKTRQJNIDVF-NUHFFFADPSCTJSA" | "10C1C74CC487122C" | "NCC1OC2=C(OC1)C=CC=C2" | ENAMINE2019Q4 | "EN300-06015" | "InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2" | "InChIKey=JHNURUNMNRSGRO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-06015" | "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 | 734 |
"2E4D7A70D03D850E_7C2634B4A3060DD4_1031_UN" | "2E4D7A70D03D850E" | "CC1=NC(=CS1)C2=CC=C(C=C2)C[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C21H24N2O2S" | 368.4928 | 6 | 0 | 4 | 72.36 | 0.3333 | 480.6315 | 0.6164 | 0.3333 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C21H24N2O2S/c1-6-25-21(24)20-13(2)14(3)23(15(20)4)11-17-7-9-18(10-8-17)19-12-26-16(5)22-19/h7-10,12H,6,11H2,1-5H3" | "InChIKey=WIVDTVAGSRBKHO-UHFFFAOYSA-N" | "2E4D7A70D03D850E" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.421 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "417980AA06FA0F90" | "[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[CH2:13][NH2:14].[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=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[CH2:13][N:14]3[C:35](=[C:33]([C:32... | 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!C11H12N2S/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3<>C21H24N2O2S/c1-6-25-21(24)20-13(2)14(3)23(15(20)4)11-17-7-9-18(10-8-17)19-12-26-16(5)22-19/h7-10,12H,6,11H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AFFGOTFVNVMPSM-UHFFFAOYSA-N--WIVDTVAGSRBKHO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-RVNCEYKOTI-WIVDTVAGSR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VPUKIVGBEJYQPFVBB-NUHFFFADPSCTJSA" | "A5E9C1F97A4722F3" | "CC1=NC(=CS1)C2=CC=C(C=C2)CN" | ENAMINE2019Q4 | "EN300-21826" | "InChI=1S/C11H12N2S/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3" | "InChIKey=AFFGOTFVNVMPSM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-21826" | "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 | 735 |
"5CC60A934DF06084_3A727476597EFE48_1031_UN" | "5CC60A934DF06084" | "CC1=NC(=CS1)C2=CC=C(C=C2)C[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C22H24N2O2S" | 380.5038 | 6 | 0 | 4 | 72.36 | 0.3636 | 522.4422 | 0.6108 | 0.3333 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H24N2O2S/c1-4-26-22(25)21-14(2)24(20-7-5-6-18(20)21)12-16-8-10-17(11-9-16)19-13-27-15(3)23-19/h8-11,13H,4-7,12H2,1-3H3" | "InChIKey=UMIHSOIBUSIZJO-UHFFFAOYSA-N" | "5CC60A934DF06084" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.229 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "07FCC2A1853C7E80" | "[CH3:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[CH2:13][NH2:14].[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=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[CH2:13][N:14]3[C:37]4=[C:33]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H12N2S/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H24N2O2S/c1-4-26-22(25)21-14(2)24(20-7-5-6-18(20)21)12-16-8-10-17(11-9-16)19-13-27-15(3)23-19/h8-11,13H,4-7,12H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-AFFGOTFVNVMPSM-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UMIHSOIBUSIZJO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AEWMWMPQPU-UMIHSOIBUS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JPPWFYORHXFYBDFCU-NUHFFFADPSCTJSA" | "A5E9C1F97A4722F3" | "CC1=NC(=CS1)C2=CC=C(C=C2)CN" | ENAMINE2019Q4 | "EN300-21826" | "InChI=1S/C11H12N2S/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3" | "InChIKey=AFFGOTFVNVMPSM-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-21826" | "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 | 736 |
"874EFCDEB64126F2_582603548BC9E656_1031_UN" | "874EFCDEB64126F2" | "[N]2(CC1=CC=C(C=C1)OC(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C18H20F3NO3" | 355.3561 | 6 | 0 | 6 | 40.46 | 0.3889 | 449.3375 | 0.7438 | 0.5 | 0 0 | 6 | 25 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C18H20F3NO3/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-6-8-15(9-7-14)25-18(19,20)21/h6-9H,5,10H2,1-4H3" | "InChIKey=UEBQMCGFOFRTHH-UHFFFAOYSA-N" | "874EFCDEB64126F2" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.893 | 4.961 | 35 | "ester 35" | "AD77F5D3CE975766" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13].[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][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13])[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2<>C18H20F3NO3/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-6-8-15(9-7-14)25-18(19,20)21/h6-9H,5,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DBGROTRFYBSUTR-UHFFFAOYSA-N--UEBQMCGFOFRTHH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CGKILPQIFL-UEBQMCGFOF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FIQUMKCYMAUQREAOF-NUHFFFADPSCTJSA" | "81E9F6195288C971" | "NCC1=CC=C(C=C1)OC(F)(F)F" | ENAMINE2019Q4 | "EN300-25596" | "InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2" | "InChIKey=DBGROTRFYBSUTR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-25596" | "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 | 737 |
"FECBBFE20E5092A9_1E72439671B115CA_1031_UN" | "FECBBFE20E5092A9" | "[N]2(CC1=CC=C(C=C1)OC(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C19H20F3NO3" | 367.3671 | 6 | 0 | 6 | 40.46 | 0.4211 | 490.9112 | 0.7425 | 0.5 | 0 0 | 6 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C19H20F3NO3/c1-3-25-18(24)17-12(2)23(16-6-4-5-15(16)17)11-13-7-9-14(10-8-13)26-19(20,21)22/h7-10H,3-6,11H2,1-2H3" | "InChIKey=QXZOKXMRXWWOBW-UHFFFAOYSA-N" | "FECBBFE20E5092A9" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.701 | 5.001 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "C7CA78A4DA206130" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13].[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][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]([F:11])([F:12])[F:13])[C:32]3=[C:28]([C:27](=[C:34]2[CH3... | 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!C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2<>C19H20F3NO3/c1-3-25-18(24)17-12(2)23(16-6-4-5-15(16)17)11-13-7-9-14(10-8-13)26-19(20,21)22/h7-10H,3-6,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DBGROTRFYBSUTR-UHFFFAOYSA-N--QXZOKXMRXWWOBW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VBJMLFDWOU-QXZOKXMRXW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LZBXNWHBFRSNFQSOK-NUHFFFADPSCTJSA" | "81E9F6195288C971" | "NCC1=CC=C(C=C1)OC(F)(F)F" | ENAMINE2019Q4 | "EN300-25596" | "InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2" | "InChIKey=DBGROTRFYBSUTR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-25596" | "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 | 738 |
"D0AD840488F27197_3D306C54271FB3C5_1031_UN" | "D0AD840488F27197" | "CC1=C(C=C(C=C1)C(=O)NCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C)F" | "C20H25FN2O3" | 360.4275 | 7 | 1 | 4 | 60.33 | 0.4 | 501.448 | 0.8113 | 0.5 | 0 0 | 5 | 26 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C20H25FN2O3/c1-6-26-20(25)18-13(3)14(4)23(15(18)5)10-9-22-19(24)16-8-7-12(2)17(21)11-16/h7-8,11H,6,9-10H2,1-5H3,(H,22,24)" | "InChIKey=XRBMFTCEIUJZHC-UHFFFAOYSA-N" | "D0AD840488F27197" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.62 | 3.143 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "38D6C8BA6DF6A1D6" | "[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][NH2:13])[F:14].[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=[C:3]([CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][N:13]2[C:36](=[C:34]([C:33](=[C:3... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H13FN2O/c1-7-2-3-8(6-9(7)11)10(14)13-5-4-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25FN2O3/c1-6-26-20(25)18-13(3)14(4)23(15(18)5)10-9-22-19(24)16-8-7-12(2)17(21)11-16/h7-8,11H,6,9-10H2,1-5H3,(H,22,24)/d+" | "Long-RInChIKey=SA-FUHFF-PLPAERDCLFRFCH-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--XRBMFTCEIUJZHC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WNJCLSBOOQ-XRBMFTCEIU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HPIKHEJUJGGUONMUJ-NUHFFFADPSCTJSA" | "E4FF9919FE5E9CE2" | "CC1=C(C=C(C=C1)C(=O)NCCN)F" | ENAMINE2019Q4 | "EN300-29601" | "InChI=1S/C10H13FN2O/c1-7-2-3-8(6-9(7)11)10(14)13-5-4-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)" | "InChIKey=PLPAERDCLFRFCH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29601" | "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 | 739 |
"BB688EB86462C416_7B642C96DD674059_1031_UN" | "BB688EB86462C416" | "CC1=C(C=C(C=C1)C(=O)NCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)F" | "C21H25FN2O3" | 372.4385 | 7 | 1 | 4 | 60.33 | 0.4286 | 543.5198 | 0.8005 | 0.5 | 0 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H25FN2O3/c1-4-27-21(26)19-14(3)24(18-7-5-6-16(18)19)11-10-23-20(25)15-9-8-13(2)17(22)12-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,25)" | "InChIKey=KJLPCOKUGIISMM-UHFFFAOYSA-N" | "BB688EB86462C416" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.428 | 3.183 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "1B6A63CC2B4590E8" | "[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][NH2:13])[F:14].[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=[C:3]([CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][N:13]2[C:38]3=[C:34]([C:33]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H13FN2O/c1-7-2-3-8(6-9(7)11)10(14)13-5-4-12/h2-3,6H,4-5,12H2,1H3,(H,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<>C21H25FN2O3/c1-4-27-21(26)19-14(3)24(18-7-5-6-16(18)19)11-10-23-20(25)15-9-8-13(2)17(22)12-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,25)/d+" | "Long-RInChIKey=SA-FUHFF-PLPAERDCLFRFCH-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--KJLPCOKUGIISMM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AWGYMZKTHI-KJLPCOKUGI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PSEUZKDMNXZVGUZUW-NUHFFFADPSCTJSA" | "E4FF9919FE5E9CE2" | "CC1=C(C=C(C=C1)C(=O)NCCN)F" | ENAMINE2019Q4 | "EN300-29601" | "InChI=1S/C10H13FN2O/c1-7-2-3-8(6-9(7)11)10(14)13-5-4-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)" | "InChIKey=PLPAERDCLFRFCH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29601" | "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 | 740 |
"E2272BA2CAE43703_C9600E2590C2592F_1031_UN" | "E2272BA2CAE43703" | "CC1=CC(=CC=C1)C2=N[N](C(=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)CC4=CC=CC=C4" | "C27H29N3O2" | 427.545 | 7 | 0 | 3 | 49.05 | 0.2593 | 622.0227 | 0.4065 | 0.5 | 1 0 | 3 | 32 | "0 0 0 0 0 0" | 4 | 4 | 4 | 4 | 0 | "InChI=1S/C27H29N3O2/c1-6-32-27(31)26-19(3)20(4)30(21(26)5)25-16-24(23-14-10-11-18(2)15-23)28-29(25)17-22-12-8-7-9-13-22/h7-16H,6,17H2,1-5H3" | "InChIKey=MNUQXRSFVIUHLM-UHFFFAOYSA-N" | "E2272BA2CAE43703" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 6.654 | 6.579 | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "1A5CB2C00A146E53" | "[CH3:1][C:2]1=[CH:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][N:10]([C:11](=[CH:12]2)[NH2:13])[CH2:14][C:15]3=[CH:16][CH:17]=[CH:18][CH:19]=[CH: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][C:2]1=[CH:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][N:10]([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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C17H17N3/c1-13-6-5-9-15(10-13)16-11-17(18)20(19-16)12-14-7-3-2-4-8-14/h2-11H,12,18H2,1H3<>C27H29N3O2/c1-6-32-27(31)26-19(3)20(4)30(21(26)5)25-16-24(23-14-10-11-18(2)15-23)28-29(25)17-22-12-8-7-9-13-22/h7-16H,6,17H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FQJWRPXVOSEAAE-UHFFFAOYSA-N--MNUQXRSFVIUHLM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AEXLYOJXEM-MNUQXRSFVI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ORFZFHPIMILLMFCCV-NUHFFFADPSCTJSA" | "10AFFB6849837608" | "CC1=CC(=CC=C1)C2=N[N](C(=C2)N)CC3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-29789" | "InChI=1S/C17H17N3/c1-13-6-5-9-15(10-13)16-11-17(18)20(19-16)12-14-7-3-2-4-8-14/h2-11H,12,18H2,1H3" | "InChIKey=FQJWRPXVOSEAAE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29789" | "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 | 741 |
"3F36AE661A4134B4_8F344EE76ABAAAB3_1031_UN" | "3F36AE661A4134B4" | "CC1=CC(=CC=C1)C2=N[N](C(=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)CC5=CC=CC=C5" | "C28H29N3O2" | 439.556 | 7 | 0 | 3 | 49.05 | 0.2857 | 665.5279 | 0.4041 | 0.5 | 1 0 | 3 | 33 | "0 0 0 0 0 0" | 4 | 5 | 5 | 4 | 1 | "InChI=1S/C28H29N3O2/c1-4-33-28(32)27-20(3)31(25-15-9-14-23(25)27)26-17-24(22-13-8-10-19(2)16-22)29-30(26)18-21-11-6-5-7-12-21/h5-8,10-13,16-17H,4,9,14-15,18H2,1-3H3" | "InChIKey=RKRWYYLNQDMMBO-UHFFFAOYSA-N" | "3F36AE661A4134B4" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 6.462 | 6.619 | 88 | "ester 35 unfavorable_heavy_atom_count 53.3333" | "E2B22456BC7187B5" | "[CH3:1][C:2]1=[CH:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][N:10]([C:11](=[CH:12]2)[NH2:13])[CH2:14][C:15]3=[CH:16][CH:17]=[CH:18][CH:19]=[CH: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][C:2]1=[CH:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][N:1... | 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!C17H17N3/c1-13-6-5-9-15(10-13)16-11-17(18)20(19-16)12-14-7-3-2-4-8-14/h2-11H,12,18H2,1H3<>C28H29N3O2/c1-4-33-28(32)27-20(3)31(25-15-9-14-23(25)27)26-17-24(22-13-8-10-19(2)16-22)29-30(26)18-21-11-6-5-7-12-21/h5-8,10-13,16-17H,4,9,14-15,18... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FQJWRPXVOSEAAE-UHFFFAOYSA-N--RKRWYYLNQDMMBO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ANBXLVZAVZ-RKRWYYLNQD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZTTISPOZYGMKFQODI-NUHFFFADPSCTJSA" | "10AFFB6849837608" | "CC1=CC(=CC=C1)C2=N[N](C(=C2)N)CC3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-29789" | "InChI=1S/C17H17N3/c1-13-6-5-9-15(10-13)16-11-17(18)20(19-16)12-14-7-3-2-4-8-14/h2-11H,12,18H2,1H3" | "InChIKey=FQJWRPXVOSEAAE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29789" | "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 | 742 |
"F7EFF8878BA04C6F_CE4DB1EC688A0E8F_1031_UN" | "F7EFF8878BA04C6F" | "[N]1(CCOCC(F)(F)F)C(=C(C(=C1C)C(OCC)=O)C)C" | "C14H20F3NO3" | 307.3121 | 7 | 0 | 6 | 40.46 | 0.6429 | 348.8462 | 0.7661 | 0 | 0 0 | 6 | 21 | "0 0 0 0 0 0" | 1 | 1 | 1 | 1 | 0 | "InChI=1S/C14H20F3NO3/c1-5-21-13(19)12-9(2)10(3)18(11(12)4)6-7-20-8-14(15,16)17/h5-8H2,1-4H3" | "InChIKey=VXBGBDUZMUHJDH-UHFFFAOYSA-N" | "F7EFF8878BA04C6F" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.251 | 2.574 | 35 | "ester 35" | "432481C6FF952CA1" | "[NH2:1][CH2:2][CH2:3][O:4][CH2:5][C:6]([F:7])([F:8])[F:9].[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]1([CH2:2][CH2:3][O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[C:26](=[C:24]([C:23](=[C:29]1[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!C4H8F3NO/c5-4(6,7)3-9-2-1-8/h1-3,8H2<>C14H20F3NO3/c1-5-21-13(19)12-9(2)10(3)18(11(12)4)6-7-20-8-14(15,16)17/h5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UJKUXHKKBUXJMN-UHFFFAOYSA-N--VXBGBDUZMUHJDH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PLYHKYYYAH-VXBGBDUZMU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AMCHFZUIOIYOPKPTF-NUHFFFADPSCTJSA" | "178244A1B1CB21A8" | "NCCOCC(F)(F)F" | ENAMINE2019Q4 | "EN300-35000" | "InChI=1S/C4H8F3NO/c5-4(6,7)3-9-2-1-8/h1-3,8H2" | "InChIKey=UJKUXHKKBUXJMN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35000" | "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 | 743 |
"4744E764A8638B16_8819F12E92F2FD13_1031_UN" | "4744E764A8638B16" | "[N]1(CCOCC(F)(F)F)C2=C(C(=C1C)C(OCC)=O)CCC2" | "C15H20F3NO3" | 319.3231 | 7 | 0 | 6 | 40.46 | 0.6667 | 388.7192 | 0.7651 | 0 | 0 0 | 6 | 22 | "0 0 0 0 0 0" | 1 | 2 | 2 | 1 | 1 | "InChI=1S/C15H20F3NO3/c1-3-22-14(20)13-10(2)19(12-6-4-5-11(12)13)7-8-21-9-15(16,17)18/h3-9H2,1-2H3" | "InChIKey=NJICLWNVXFFCMZ-UHFFFAOYSA-N" | "4744E764A8638B16" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.059 | 2.614 | 35 | "ester 35" | "0D207FCF846BD67E" | "[NH2:1][CH2:2][CH2:3][O:4][CH2:5][C:6]([F:7])([F:8])[F:9].[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]1[CH2:25][CH2:26][CH2:27][C:28]1=O)[C:30]([CH3:32])=O>>[N:1]1([CH2:2][CH2:3][O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[C:28]2=[C:24]([C:23](=[C:30]1[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C4H8F3NO/c5-4(6,7)3-9-2-1-8/h1-3,8H2<>C15H20F3NO3/c1-3-22-14(20)13-10(2)19(12-6-4-5-11(12)13)7-8-21-9-15(16,17)18/h3-9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UJKUXHKKBUXJMN-UHFFFAOYSA-N--NJICLWNVXFFCMZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CQHGGFPZGQ-NJICLWNVXF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UVQUZTWXTHQRIXJBM-NUHFFFADPSCTJSA" | "178244A1B1CB21A8" | "NCCOCC(F)(F)F" | ENAMINE2019Q4 | "EN300-35000" | "InChI=1S/C4H8F3NO/c5-4(6,7)3-9-2-1-8/h1-3,8H2" | "InChIKey=UJKUXHKKBUXJMN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35000" | "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 | 744 |
"CEB975D2970E5075_0C652174F3A59675_1031_UN" | "CEB975D2970E5075" | "[N]3(C1=NN=C(O1)C2=CC=C(C=C2)[N](=O)=O)C(=C(C(=C3C)C(OCC)=O)C)C" | "C18H18N4O5" | 370.364 | 5 | 0 | 7 | 115.97 | 0.2778 | 591.0496 | 0.6813 | 0.3333 | 2 0 | 7 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C18H18N4O5/c1-5-26-17(23)15-10(2)11(3)21(12(15)4)18-20-19-16(27-18)13-6-8-14(9-7-13)22(24)25/h6-9H,5H2,1-4H3" | "InChIKey=UTCYEOIUFDZEGS-UHFFFAOYSA-N" | "CEB975D2970E5075" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.836 | null | 358 | "plus 50 abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 13.3333 nitro 60" | "222F95A3BB726D3E" | "[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13](=[O:14])=[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][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13](=[O:14])=[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!C8H6N4O3/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)<>C18H18N4O5/c1-5-26-17(23)15-10(2)11(3)21(12(15)4)18-20-19-16(27-18)13-6-8-14(9-7-13)22(24)25/h6-9H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PUEUDKAZSHKSOZ-UHFFFAOYSA-N--UTCYEOIUFDZEGS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YIHFFAXVSO-UTCYEOIUFD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IEZMFYNFVZZGCJIFE-NUHFFFADPSCTJSA" | "D5AAD4392AE4B952" | "NC1=NN=C(O1)C2=CC=C(C=C2)[N](=O)=O" | ENAMINE2019Q4 | "EN300-29549" | "InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)" | "InChIKey=PUEUDKAZSHKSOZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29549" | "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 | 745 |
"AE41A0F218A487D4_4A3161B609DD65E9_1031_UN" | "AE41A0F218A487D4" | "[N]3(C1=NN=C(O1)C2=CC=C(C=C2)[N](=O)=O)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C19H18N4O5" | 382.375 | 5 | 0 | 7 | 115.97 | 0.3158 | 634.7255 | 0.6778 | 0.3333 | 2 0 | 7 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C19H18N4O5/c1-3-27-18(24)16-11(2)22(15-6-4-5-14(15)16)19-21-20-17(28-19)12-7-9-13(10-8-12)23(25)26/h7-10H,3-6H2,1-2H3" | "InChIKey=FUXIPEMUOBOMJH-UHFFFAOYSA-N" | "AE41A0F218A487D4" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.644 | null | 365 | "plus 50 abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 20 nitro 60" | "2D6440A47128D480" | "[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13](=[O:14])=[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][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13](=[O:14])=[O:15])[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!C8H6N4O3/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)<>C19H18N4O5/c1-3-27-18(24)16-11(2)22(15-6-4-5-14(15)16)19-21-20-17(28-19)12-7-9-13(10-8-12)23(25)26/h7-10H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PUEUDKAZSHKSOZ-UHFFFAOYSA-N--FUXIPEMUOBOMJH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ILCHYBRDZZ-FUXIPEMUOB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LWPUFOFFNKFMBWABO-NUHFFFADPSCTJSA" | "D5AAD4392AE4B952" | "NC1=NN=C(O1)C2=CC=C(C=C2)[N](=O)=O" | ENAMINE2019Q4 | "EN300-29549" | "InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)" | "InChIKey=PUEUDKAZSHKSOZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29549" | "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 | 746 |
"C0F4550F6516F8E7_27D2790B3376139D_1031_UN" | "C0F4550F6516F8E7" | "[N]3(C1=CC=N[N]1C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H21N3O2" | 323.3938 | 5 | 0 | 3 | 49.05 | 0.2632 | 438.3278 | 0.735 | 0.3333 | 1 0 | 3 | 24 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C19H21N3O2/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/h6-12H,5H2,1-4H3" | "InChIKey=OPCKYJHRQCDFMQ-UHFFFAOYSA-N" | "C0F4550F6516F8E7" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.215 | 4.382 | 35 | "ester 35" | "4C75A62BF2B7C4A7" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[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=[CH:3][CH:4]=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:30](=[C:28]([C:27](=[C:33]3[CH3:35])[C:25]([O:24][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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2<>C19H21N3O2/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/h6-12H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZVNYYNAAEVZNDW-UHFFFAOYSA-N--OPCKYJHRQCDFMQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YBNMULDDDC-OPCKYJHRQC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LMKJNUQVOFZXMFLTB-NUHFFFADPSCTJSA" | "FE1D8C46EA373CBA" | "NC1=CC=N[N]1C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-64983" | "InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2" | "InChIKey=ZVNYYNAAEVZNDW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-64983" | "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 | 747 |
"455A8DBF5DC6087B_618639C9C90EE001_1031_UN" | "455A8DBF5DC6087B" | "[N]3(C1=CC=N[N]1C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H21N3O2" | 335.4048 | 5 | 0 | 3 | 49.05 | 0.3 | 479.5617 | 0.7343 | 0.3333 | 1 0 | 3 | 25 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H21N3O2/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/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3" | "InChIKey=UDIGWWITRHFWFT-UHFFFAOYSA-N" | "455A8DBF5DC6087B" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.023 | 4.422 | 35 | "ester 35" | "D666456EE505E1EE" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[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=[CH:3][CH:4]=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:32]4=[C:28]([C:27](=[C:34]3[CH3:36])[C:25]([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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2<>C20H21N3O2/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/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZVNYYNAAEVZNDW-UHFFFAOYSA-N--UDIGWWITRHFWFT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GCBMHPFSLA-UDIGWWITRH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IJUCWDKLWGTJARKXE-NUHFFFADPSCTJSA" | "FE1D8C46EA373CBA" | "NC1=CC=N[N]1C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-64983" | "InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2" | "InChIKey=ZVNYYNAAEVZNDW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-64983" | "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 | 748 |
"2507D1903B295E3A_5A17A77B149F7050_1031_UN" | "2507D1903B295E3A" | "COC2=C(C=C1C(=NC(=NC1=C2)Cl)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)OC" | "C20H22ClN3O4" | 403.8645 | 6 | 0 | 6 | 75.47 | 0.35 | 553.5438 | 0.6534 | 0.3333 | 2 0 | 6 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C20H22ClN3O4/c1-7-28-19(25)17-10(2)11(3)24(12(17)4)18-13-8-15(26-5)16(27-6)9-14(13)22-20(21)23-18/h8-9H,7H2,1-6H3" | "InChIKey=YOAWMRXPVJJDDM-UHFFFAOYSA-N" | "2507D1903B295E3A" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.645 | 4.213 | 105 | "plus 50 ester 35 unfavorable_heavy_atom_count 20" | "203008B6C59B984A" | "[CH3:1][O:2][C:3]2=[C:4]([CH:5]=[C:6]1[C:7](=[N:8][C:9](=[N:10][C:11]1=[CH:12]2)[Cl:13])[NH2:14])[O:15][CH3:16].[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][O:2][C:3]2=[C:4]([CH:5]=[C:6]1[C:7](=[N:8][C:9](=[N:10][C:11]1=[CH:12]2)[Cl:13])[N:14]3[C:35](=[C:... | 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/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22ClN3O4/c1-7-28-19(25)17-10(2)11(3)24(12(17)4)18-13-8-15(26-5)16(27-6)9-14(13)22-20(21)23-18/h8-9H,7H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-HWIIAAVGRHKSOJ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--YOAWMRXPVJJDDM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ANCBWIXVJK-YOAWMRXPVJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XHQFGFZVLYLJBYKEM-NUHFFFADPSCTJSA" | "83D85236CDDE5F77" | "COC2=C(C=C1C(=NC(=NC1=C2)Cl)N)OC" | ENAMINE2019Q4 | "EN300-66004" | "InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)" | "InChIKey=HWIIAAVGRHKSOJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-66004" | "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 | 749 |
"EF16FDBE73DB87E0_1C43E7B9EEE783CC_1031_UN" | "EF16FDBE73DB87E0" | "COC2=C(C=C1C(=NC(=NC1=C2)Cl)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)OC" | "C21H22ClN3O4" | 415.8755 | 6 | 0 | 6 | 75.47 | 0.381 | 596.2735 | 0.6408 | 0.3333 | 2 0 | 6 | 29 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C21H22ClN3O4/c1-5-29-20(26)18-11(2)25(15-8-6-7-12(15)18)19-13-9-16(27-3)17(28-4)10-14(13)23-21(22)24-19/h9-10H,5-8H2,1-4H3" | "InChIKey=SJQUTCRMVISBPT-UHFFFAOYSA-N" | "EF16FDBE73DB87E0" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 3.453 | 4.253 | 112 | "plus 50 ester 35 unfavorable_heavy_atom_count 26.6667" | "84DC398A12A1181B" | "[CH3:1][O:2][C:3]2=[C:4]([CH:5]=[C:6]1[C:7](=[N:8][C:9](=[N:10][C:11]1=[CH:12]2)[Cl:13])[NH2:14])[O:15][CH3:16].[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][O:2][C:3]2=[C:4]([CH:5]=[C:6]1[C:7](=[N:8][C:9](=[N:10][C:11]1=[CH:12]2)[Cl:13])[N:14]3[C:37... | 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/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H22ClN3O4/c1-5-29-20(26)18-11(2)25(15-8-6-7-12(15)18)19-13-9-16(27-3)17(28-4)10-14(13)23-21(22)24-19/h9-10H,5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-HWIIAAVGRHKSOJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--SJQUTCRMVISBPT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DVNNGLFVNU-SJQUTCRMVI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YHOFDROJFGSEOGSDB-NUHFFFADPSCTJSA" | "83D85236CDDE5F77" | "COC2=C(C=C1C(=NC(=NC1=C2)Cl)N)OC" | ENAMINE2019Q4 | "EN300-66004" | "InChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)" | "InChIKey=HWIIAAVGRHKSOJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-66004" | "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 | 750 |
"E29EB8FEDD1C8824_5CF30058AD182AC7_1031_UN" | "E29EB8FEDD1C8824" | "[N]3(C2=NC1=C(C=CC(=C1)C(F)(F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C18H17F3N2O2S" | 382.3997 | 4 | 0 | 7 | 72.36 | 0.3333 | 533.0558 | 0.6399 | 0.3333 | 1 0 | 7 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C18H17F3N2O2S/c1-5-25-16(24)15-9(2)10(3)23(11(15)4)17-22-13-8-12(18(19,20)21)6-7-14(13)26-17/h6-8H,5H2,1-4H3" | "InChIKey=BDEFRHOAGRLXQJ-UHFFFAOYSA-N" | "E29EB8FEDD1C8824" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.416 | null | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "339CE34A2E42751C" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[S:14]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[S:14]2)[C:28](=[C:26]([C:25](=[... | 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!C8H5F3N2S/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)<>C18H17F3N2O2S/c1-5-25-16(24)15-9(2)10(3)23(11(15)4)17-22-13-8-12(18(19,20)21)6-7-14(13)26-17/h6-8H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ARKYDZKUBJMEDX-UHFFFAOYSA-N--BDEFRHOAGRLXQJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IOOBSXCTAA-BDEFRHOAGR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WHQBLJAPFDONISJOK-NUHFFFADPSCTJSA" | "853CF515745905E0" | "NC2=NC1=C(C=CC(=C1)C(F)(F)F)S2" | ENAMINE2019Q4 | "EN300-29389" | "InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)" | "InChIKey=ARKYDZKUBJMEDX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29389" | "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 | 751 |
"6990B8042D557E9B_1AA7409A5760D95B_1031_UN" | "6990B8042D557E9B" | "[N]3(C2=NC1=C(C=CC(=C1)C(F)(F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C19H17F3N2O2S" | 394.4107 | 4 | 0 | 7 | 72.36 | 0.3684 | 575.6482 | 0.6326 | 0.3333 | 1 0 | 7 | 27 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C19H17F3N2O2S/c1-3-26-17(25)16-10(2)24(14-6-4-5-12(14)16)18-23-13-9-11(19(20,21)22)7-8-15(13)27-18/h7-9H,3-6H2,1-2H3" | "InChIKey=AADYIKHHSBECRH-UHFFFAOYSA-N" | "6990B8042D557E9B" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.224 | null | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "930C61241B9448D9" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[S:14]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]3[CH2:27][CH2:28][CH2:29][C:30]3=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[S:14]2)[C:30]4=[C:26]([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!C8H5F3N2S/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)<>C19H17F3N2O2S/c1-3-26-17(25)16-10(2)24(14-6-4-5-12(14)16)18-23-13-9-11(19(20,21)22)7-8-15(13)27-18/h7-9H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ARKYDZKUBJMEDX-UHFFFAOYSA-N--AADYIKHHSBECRH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BZZPVJOXEY-AADYIKHHSB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LBWMONKSBXWLOCJFH-NUHFFFADPSCTJSA" | "853CF515745905E0" | "NC2=NC1=C(C=CC(=C1)C(F)(F)F)S2" | ENAMINE2019Q4 | "EN300-29389" | "InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)" | "InChIKey=ARKYDZKUBJMEDX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29389" | "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 | 752 |
"3D2CA29B938BB3CF_81303834D05AFD7B_1031_UN" | "3D2CA29B938BB3CF" | "[N]2(C1=C(C=NC=N1)C#N)C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H16N4O2" | 284.317 | 4 | 0 | 5 | 80.8 | 0.3333 | 432.6347 | 0.8455 | 0 | 2 0 | 5 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C15H16N4O2/c1-5-21-15(20)13-9(2)10(3)19(11(13)4)14-12(6-16)7-17-8-18-14/h7-8H,5H2,1-4H3" | "InChIKey=WCYPBPSNOUWDOD-UHFFFAOYSA-N" | "3D2CA29B938BB3CF" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 1.74 | 1.7 | 85 | "plus 50 ester 35" | "F6D2FA07EE9B35C8" | "[NH2:1][C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]#[N:9].[CH3:14][CH2:15][O:16][C:17](=[O:18])[CH:19]([CH:20]([CH3:21])[C:22]([CH3:24])=O)[C:25]([CH3:27])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]#[N:9])[C:22](=[C:20]([C:19](=[C:25]2[CH3:27])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH3:21])[CH3:24]" | 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!C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)<>C15H16N4O2/c1-5-21-15(20)13-9(2)10(3)19(11(13)4)14-12(6-16)7-17-8-18-14/h7-8H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JAIYUIOGVNRXEW-UHFFFAOYSA-N--WCYPBPSNOUWDOD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WIYIWADDWR-WCYPBPSNOU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CKXGJEAEUQRXKDSJF-NUHFFFADPSCTJSA" | "58FFCD79091BD25C" | "NC1=C(C=NC=N1)C#N" | ENAMINE2019Q4 | "EN300-77097" | "InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)" | "InChIKey=JAIYUIOGVNRXEW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-77097" | "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 | 753 |
"C13172F71D54F379_C76478F62A220EE7_1031_UN" | "C13172F71D54F379" | "[N]2(C1=C(C=NC=N1)C#N)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C16H16N4O2" | 296.328 | 4 | 0 | 5 | 80.8 | 0.375 | 474.0114 | 0.8472 | 0 | 2 0 | 5 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C16H16N4O2/c1-3-22-16(21)14-10(2)20(13-6-4-5-12(13)14)15-11(7-17)8-18-9-19-15/h8-9H,3-6H2,1-2H3" | "InChIKey=RRGGJZSUPGCIEC-UHFFFAOYSA-N" | "C13172F71D54F379" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 1.548 | 1.74 | 85 | "plus 50 ester 35" | "8A0D3A302117D02A" | "[NH2:1][C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]#[N:9].[CH3:14][CH2:15][O:16][C:17](=[O:18])[CH:19]([CH:20]2[CH2:21][CH2:22][CH2:23][C:24]2=O)[C:26]([CH3:28])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]#[N:9])[C:24]3=[C:20]([C:19](=[C:26]2[CH3:28])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH2:21][CH2:22][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!C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)<>C16H16N4O2/c1-3-22-16(21)14-10(2)20(13-6-4-5-12(13)14)15-11(7-17)8-18-9-19-15/h8-9H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JAIYUIOGVNRXEW-UHFFFAOYSA-N--RRGGJZSUPGCIEC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XMGIVLIREV-RRGGJZSUPG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YAROXDHBKUVOHDLAE-NUHFFFADPSCTJSA" | "58FFCD79091BD25C" | "NC1=C(C=NC=N1)C#N" | ENAMINE2019Q4 | "EN300-77097" | "InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)" | "InChIKey=JAIYUIOGVNRXEW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-77097" | "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 | 754 |
"2879C05DDBA8BA41_24D90170DC893D22_1031_UN" | "2879C05DDBA8BA41" | "[N]2(C1=NC(=NC(=C1)Cl)Cl)C(=C(C(=C2C)C(OCC)=O)C)C" | "C14H15Cl2N3O2" | 328.1974 | 4 | 0 | 4 | 57.01 | 0.3571 | 385.2306 | 0.8488 | 0 | 2 0 | 4 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C14H15Cl2N3O2/c1-5-21-13(20)12-7(2)8(3)19(9(12)4)11-6-10(15)17-14(16)18-11/h6H,5H2,1-4H3" | "InChIKey=QZSNCAHKNJYIBS-UHFFFAOYSA-N" | "2879C05DDBA8BA41" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.439 | 4.121 | 85 | "plus 50 ester 35" | "E8550396D7B09342" | "[NH2:1][C:2]1=[N:3][C:4](=[N:5][C:6](=[CH:7]1)[Cl:8])[Cl:9].[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]([CH3:20])[C:21]([CH3:23])=O)[C:24]([CH3:26])=O>>[N:1]2([C:2]1=[N:3][C:4](=[N:5][C:6](=[CH:7]1)[Cl:8])[Cl:9])[C:21](=[C:19]([C:18](=[C:24]2[CH3:26])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH3:20])[CH3:23]" | 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!C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)<>C14H15Cl2N3O2/c1-5-21-13(20)12-7(2)8(3)19(9(12)4)11-6-10(15)17-14(16)18-11/h6H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UPVBKNZVOJNQKE-UHFFFAOYSA-N--QZSNCAHKNJYIBS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IJZRYOZEIZ-QZSNCAHKNJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NTQKOOYGPCVDCXAUA-NUHFFFADPSCTJSA" | "FD16F43D05C81205" | "NC1=NC(=NC(=C1)Cl)Cl" | ENAMINE2019Q4 | "EN300-84345" | "InChI=1S/C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)" | "InChIKey=UPVBKNZVOJNQKE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-84345" | "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 | 755 |
"B9DFAE16BE04C861_628D41B226F1CEBE_1031_UN" | "B9DFAE16BE04C861" | "[N]2(C1=NC(=NC(=C1)Cl)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C15H15Cl2N3O2" | 340.2084 | 4 | 0 | 4 | 57.01 | 0.4 | 425.5917 | 0.8432 | 0 | 2 0 | 4 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C15H15Cl2N3O2/c1-3-22-14(21)13-8(2)20(10-6-4-5-9(10)13)12-7-11(16)18-15(17)19-12/h7H,3-6H2,1-2H3" | "InChIKey=YVSHMTHTTDTBCQ-UHFFFAOYSA-N" | "B9DFAE16BE04C861" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.247 | 4.161 | 85 | "plus 50 ester 35" | "22643B3EB5F0BCFB" | "[NH2:1][C:2]1=[N:3][C:4](=[N:5][C:6](=[CH:7]1)[Cl:8])[Cl:9].[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]2[CH2:20][CH2:21][CH2:22][C:23]2=O)[C:25]([CH3:27])=O>>[N:1]2([C:2]1=[N:3][C:4](=[N:5][C:6](=[CH:7]1)[Cl:8])[Cl:9])[C:23]3=[C:19]([C:18](=[C:25]2[CH3:27])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH2:20][CH2:21... | 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!C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)<>C15H15Cl2N3O2/c1-3-22-14(21)13-8(2)20(10-6-4-5-9(10)13)12-7-11(16)18-15(17)19-12/h7H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UPVBKNZVOJNQKE-UHFFFAOYSA-N--YVSHMTHTTDTBCQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OPERFEIEXW-YVSHMTHTTD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RRPWIYACAOTKBRPYS-NUHFFFADPSCTJSA" | "FD16F43D05C81205" | "NC1=NC(=NC(=C1)Cl)Cl" | ENAMINE2019Q4 | "EN300-84345" | "InChI=1S/C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)" | "InChIKey=UPVBKNZVOJNQKE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-84345" | "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 | 756 |
"E83A16F47BD1F0A7_49EB362B80992EBB_1031_UN" | "E83A16F47BD1F0A7" | "[N]2(C1=NC(=CC=C1)C(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C16H17F3N2O2" | 326.3177 | 4 | 0 | 6 | 44.12 | 0.375 | 430.0386 | 0.8399 | 0 | 1 0 | 6 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C16H17F3N2O2/c1-5-23-15(22)14-9(2)10(3)21(11(14)4)13-8-6-7-12(20-13)16(17,18)19/h6-8H,5H2,1-4H3" | "InChIKey=WLTNRZWPZADQPW-UHFFFAOYSA-N" | "E83A16F47BD1F0A7" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.072 | 3.489 | 35 | "ester 35" | "333E3786EE759FEB" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]([F:9])([F:10])[F:11].[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>>[N:1]2([C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]([F:9])([F:10])[F:11])[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=... | 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!C6H5F3N2/c7-6(8,9)4-2-1-3-5(10)11-4/h1-3H,(H2,10,11)<>C16H17F3N2O2/c1-5-23-15(22)14-9(2)10(3)21(11(14)4)13-8-6-7-12(20-13)16(17,18)19/h6-8H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NFYYDQMFURPHCC-UHFFFAOYSA-N--WLTNRZWPZADQPW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CGFCPTYWFN-WLTNRZWPZA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KYCLKGFVKFHTECWUC-NUHFFFADPSCTJSA" | "9024C36659D8019C" | "NC1=NC(=CC=C1)C(F)(F)F" | ENAMINE2019Q4 | "EN300-61496" | "InChI=1S/C6H5F3N2/c7-6(8,9)4-2-1-3-5(10)11-4/h1-3H,(H2,10,11)" | "InChIKey=NFYYDQMFURPHCC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-61496" | "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 | 757 |
"EE52A2721FDB49A4_0FBF76E97AE1DD27_1031_UN" | "EE52A2721FDB49A4" | "[N]2(C1=NC(=CC=C1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C17H17F3N2O2" | 338.3287 | 4 | 0 | 6 | 44.12 | 0.4118 | 471.2422 | 0.8376 | 0 | 1 0 | 6 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C17H17F3N2O2/c1-3-24-16(23)15-10(2)22(12-7-4-6-11(12)15)14-9-5-8-13(21-14)17(18,19)20/h5,8-9H,3-4,6-7H2,1-2H3" | "InChIKey=CONILAWMPZTMRT-UHFFFAOYSA-N" | "EE52A2721FDB49A4" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.88 | 3.529 | 35 | "ester 35" | "A634641A8AAE9CDD" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]([F:9])([F:10])[F:11].[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>>[N:1]2([C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8]([F:9])([F:10])[F:11])[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H5F3N2/c7-6(8,9)4-2-1-3-5(10)11-4/h1-3H,(H2,10,11)<>C17H17F3N2O2/c1-3-24-16(23)15-10(2)22(12-7-4-6-11(12)15)14-9-5-8-13(21-14)17(18,19)20/h5,8-9H,3-4,6-7H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NFYYDQMFURPHCC-UHFFFAOYSA-N--CONILAWMPZTMRT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FBZCNFWQFV-CONILAWMPZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DHQDRSRZKGMCHRQTC-NUHFFFADPSCTJSA" | "9024C36659D8019C" | "NC1=NC(=CC=C1)C(F)(F)F" | ENAMINE2019Q4 | "EN300-61496" | "InChI=1S/C6H5F3N2/c7-6(8,9)4-2-1-3-5(10)11-4/h1-3H,(H2,10,11)" | "InChIKey=NFYYDQMFURPHCC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-61496" | "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 | 758 |
"08A4ABBC3B0A4A0E_F82CAB3A56E2B95B_1031_UN" | "08A4ABBC3B0A4A0E" | "[N]2(C1=NC=C(C=C1)C#N)C(=C(C(=C2C)C(OCC)=O)C)C" | "C16H17N3O2" | 283.3292 | 4 | 0 | 4 | 67.91 | 0.3125 | 430.4831 | 0.8506 | 0 | 1 0 | 4 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C16H17N3O2/c1-5-21-16(20)15-10(2)11(3)19(12(15)4)14-7-6-13(8-17)9-18-14/h6-7,9H,5H2,1-4H3" | "InChIKey=HJRRRUXUEABJNT-UHFFFAOYSA-N" | "08A4ABBC3B0A4A0E" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.781 | 2.297 | 35 | "ester 35" | "D2CBF88441EC5A8F" | "[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]#[N:9].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[N:1]2([C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]#[N:9])[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]" | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{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!C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)<>C16H17N3O2/c1-5-21-16(20)15-10(2)11(3)19(12(15)4)14-7-6-13(8-17)9-18-14/h6-7,9H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KDVBYUUGYXUXNL-UHFFFAOYSA-N--HJRRRUXUEABJNT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LMHZDXOKYU-HJRRRUXUEA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NLDOJUMLDFNXCALHQ-NUHFFFADPSCTJSA" | "21E35E778FA3967C" | "NC1=NC=C(C=C1)C#N" | ENAMINE2019Q4 | "EN300-49194" | "InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)" | "InChIKey=KDVBYUUGYXUXNL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-49194" | "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 | 759 |
"560F7710448198E2_BE78EBF8AC9A4AC7_1031_UN" | "560F7710448198E2" | "[N]2(C1=NC=C(C=C1)C#N)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C17H17N3O2" | 295.3402 | 4 | 0 | 4 | 67.91 | 0.3529 | 471.7696 | 0.8548 | 0 | 1 0 | 4 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C17H17N3O2/c1-3-22-17(21)16-11(2)20(14-6-4-5-13(14)16)15-8-7-12(9-18)10-19-15/h7-8,10H,3-6H2,1-2H3" | "InChIKey=ODCVHGHQQGGCTI-UHFFFAOYSA-N" | "560F7710448198E2" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 2.589 | 2.337 | 35 | "ester 35" | "24CC0BB04B32F605" | "[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]#[N:9].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]2[CH2:22][CH2:23][CH2:24][C:25]2=O)[C:27]([CH3:29])=O>>[N:1]2([C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]#[N:9])[C:25]3=[C:21]([C:20](=[C:27]2[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][... | 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!C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)<>C17H17N3O2/c1-3-22-17(21)16-11(2)20(14-6-4-5-13(14)16)15-8-7-12(9-18)10-19-15/h7-8,10H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KDVBYUUGYXUXNL-UHFFFAOYSA-N--ODCVHGHQQGGCTI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UHJMPGMIIP-ODCVHGHQQG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BHKXRLKSKMTEKGJWX-NUHFFFADPSCTJSA" | "21E35E778FA3967C" | "NC1=NC=C(C=C1)C#N" | ENAMINE2019Q4 | "EN300-49194" | "InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)" | "InChIKey=KDVBYUUGYXUXNL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-49194" | "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 | 760 |
"41BB90C5F864229E_CFE3CB99E6C722AA_1031_UN" | "41BB90C5F864229E" | "[N]3(C1=CC=N[N]1CC2=CC=C(C=C2)F)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H22FN3O2" | 355.4111 | 6 | 0 | 4 | 49.05 | 0.3 | 483.6768 | 0.6833 | 0.3333 | 1 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H22FN3O2/c1-5-26-20(25)19-13(2)14(3)24(15(19)4)18-10-11-22-23(18)12-16-6-8-17(21)9-7-16/h6-11H,5,12H2,1-4H3" | "InChIKey=WXPAGRZDLYSLJU-UHFFFAOYSA-N" | "41BB90C5F864229E" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.52 | 4.598 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "9929D4242C1ECF2C" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F: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>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:33](=[C:31]([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/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22FN3O2/c1-5-26-20(25)19-13(2)14(3)24(15(19)4)18-10-11-22-23(18)12-16-6-8-17(21)9-7-16/h6-11H,5,12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-RWCBQHWPRZCNCG-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--WXPAGRZDLYSLJU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DWAFTBWERX-WXPAGRZDLY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RGNGNZZFIUDLEHYNA-NUHFFFADPSCTJSA" | "162C3ED43F860D8D" | "NC1=CC=N[N]1CC2=CC=C(C=C2)F" | ENAMINE2019Q4 | "EN300-37520" | "InChI=1S/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2" | "InChIKey=RWCBQHWPRZCNCG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37520" | "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 | 761 |
"BF4A03FD8E5B741B_89B78B5B1CBFD136_1031_UN" | "BF4A03FD8E5B741B" | "[N]3(C1=CC=N[N]1CC2=CC=C(C=C2)F)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H22FN3O2" | 367.4221 | 6 | 0 | 4 | 49.05 | 0.3333 | 525.5561 | 0.6794 | 0.3333 | 1 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H22FN3O2/c1-3-27-21(26)20-14(2)25(18-6-4-5-17(18)20)19-11-12-23-24(19)13-15-7-9-16(22)10-8-15/h7-12H,3-6,13H2,1-2H3" | "InChIKey=HAQFCMPLFQVGLY-UHFFFAOYSA-N" | "BF4A03FD8E5B741B" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.328 | 4.638 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "EE47194000127200" | "[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F: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>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:35]4=[C:31]([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/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H22FN3O2/c1-3-27-21(26)20-14(2)25(18-6-4-5-17(18)20)19-11-12-23-24(19)13-15-7-9-16(22)10-8-15/h7-12H,3-6,13H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-RWCBQHWPRZCNCG-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--HAQFCMPLFQVGLY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VKHGEAFJVN-HAQFCMPLFQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MRAODNBOSUTECWRMY-NUHFFFADPSCTJSA" | "162C3ED43F860D8D" | "NC1=CC=N[N]1CC2=CC=C(C=C2)F" | ENAMINE2019Q4 | "EN300-37520" | "InChI=1S/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2" | "InChIKey=RWCBQHWPRZCNCG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-37520" | "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 | 762 |
"5DA03C43BE8F9218_C1E3000A84E4F337_1031_UN" | "5DA03C43BE8F9218" | "CC(C)(C)C1=N[N](C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)CC3=CC=CC=C3" | "C24H31N3O2" | 393.5278 | 7 | 0 | 3 | 49.05 | 0.4167 | 554.8193 | 0.5888 | 0.3333 | 1 0 | 3 | 29 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C24H31N3O2/c1-8-29-23(28)22-16(2)17(3)27(18(22)4)21-14-20(24(5,6)7)25-26(21)15-19-12-10-9-11-13-19/h9-14H,8,15H2,1-7H3" | "InChIKey=YUAFYVHSGBSLBD-UHFFFAOYSA-N" | "5DA03C43BE8F9218" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.25 | 6.45 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "F546F11BF3F7AE0D" | "[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][N:7]([C:8](=[CH:9]1)[NH2:10])[CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]([CH3:44])[C:45]([CH3:47])=O)[C:48]([CH3:50])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][N:7]([C:8](=[CH:9]1)[N:10]2[C:45](=[C:43]([C:42]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{8 {}}} {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!C14H19N3/c1-14(2,3)12-9-13(15)17(16-12)10-11-7-5-4-6-8-11/h4-9H,10,15H2,1-3H3<>C24H31N3O2/c1-8-29-23(28)22-16(2)17(3)27(18(22)4)21-14-20(24(5,6)7)25-26(21)15-19-12-10-9-11-13-19/h9-14H,8,15H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HOUXXJHKQHEAJO-UHFFFAOYSA-N--YUAFYVHSGBSLBD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LRPHHTYZTJ-YUAFYVHSGB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=METKFIKEWNWLEYHHU-NUHFFFADPSCTJSA" | "182CF5475DA5DC10" | "CC(C)(C)C1=N[N](C(=C1)N)CC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-29791" | "InChI=1S/C14H19N3/c1-14(2,3)12-9-13(15)17(16-12)10-11-7-5-4-6-8-11/h4-9H,10,15H2,1-3H3" | "InChIKey=HOUXXJHKQHEAJO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29791" | "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 | 763 |
"E07B9FD03336A241_87B740C87E9C00AB_1031_UN" | "E07B9FD03336A241" | "CC(C)(C)C1=N[N](C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)CC4=CC=CC=C4" | "C25H31N3O2" | 405.5388 | 7 | 0 | 3 | 49.05 | 0.44 | 597.6914 | 0.5864 | 0.3333 | 1 0 | 3 | 30 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C25H31N3O2/c1-6-30-24(29)23-17(2)28(20-14-10-13-19(20)23)22-15-21(25(3,4)5)26-27(22)16-18-11-8-7-9-12-18/h7-9,11-12,15H,6,10,13-14,16H2,1-5H3" | "InChIKey=YBEYIGISTQMXAV-UHFFFAOYSA-N" | "E07B9FD03336A241" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.058 | 6.49 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "8E80FED031E28850" | "[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][N:7]([C:8](=[CH:9]1)[NH2:10])[CH2:11][C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]3[CH2:44][CH2:45][CH2:46][C:47]3=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][N:7]([C:8](=[CH:9]1)[N:10]2[C:47]3=[C:43](... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{8 {}}} {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!C14H19N3/c1-14(2,3)12-9-13(15)17(16-12)10-11-7-5-4-6-8-11/h4-9H,10,15H2,1-3H3<>C25H31N3O2/c1-6-30-24(29)23-17(2)28(20-14-10-13-19(20)23)22-15-21(25(3,4)5)26-27(22)16-18-11-8-7-9-12-18/h7-9,11-12,15H,6,10,13-14,16H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HOUXXJHKQHEAJO-UHFFFAOYSA-N--YBEYIGISTQMXAV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UMPHFQGSZI-YBEYIGISTQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HNOPECIDPRATFKJEG-NUHFFFADPSCTJSA" | "182CF5475DA5DC10" | "CC(C)(C)C1=N[N](C(=C1)N)CC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-29791" | "InChI=1S/C14H19N3/c1-14(2,3)12-9-13(15)17(16-12)10-11-7-5-4-6-8-11/h4-9H,10,15H2,1-3H3" | "InChIKey=HOUXXJHKQHEAJO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29791" | "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 | 764 |
"BF1A236D46A562D3_F25C339CDE0BD934_1031_UN" | "BF1A236D46A562D3" | "CC(C)(C)C1=N[NH]C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H25N3O2" | 303.4034 | 5 | 1 | 3 | 59.91 | 0.5294 | 407.1985 | 0.9057 | 0 | 1 0 | 4 | 22 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H25N3O2/c1-8-22-16(21)15-10(2)11(3)20(12(15)4)14-9-13(18-19-14)17(5,6)7/h9H,8H2,1-7H3,(H,18,19)" | "InChIKey=KTDKZXZLVNVWSK-UHFFFAOYSA-N" | "BF1A236D46A562D3" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.735 | 4.577 | 35 | "ester 35" | "18D0EA8CA6823926" | "[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][NH:7][C:9](=[CH:10]1)[NH2:11].[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]([CH3:3])([CH3:4])[C:5]1=[N:6][NH:7][C:9](=[CH:10]1)[N:11]2[C:32](=[C:30]([C:29](=[C:35]2[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:2... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{9 {}}} {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!C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)<>C17H25N3O2/c1-8-22-16(21)15-10(2)11(3)20(12(15)4)14-9-13(18-19-14)17(5,6)7/h9H,8H2,1-7H3,(H,18,19)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZHBXGHWSVIBUCQ-UHFFFAOYSA-N--KTDKZXZLVNVWSK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YMGZKUUBDB-KTDKZXZLVN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BXYKQGLHMBMDOIDEH-NUHFFFADPSCTJSA" | "2B93C6D1074AF613" | "CC(C)(C)C1=N[NH]C(=C1)N" | ENAMINE2019Q4 | "EN300-51959" | "InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)" | "InChIKey=ZHBXGHWSVIBUCQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-51959" | "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 | 765 |
"3A812B7787A5581B_B408735E24732AA8_1031_UN" | "3A812B7787A5581B" | "CC(C)(C)C1=N[NH]C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H25N3O2" | 315.4144 | 5 | 1 | 3 | 59.91 | 0.5556 | 448.0379 | 0.9073 | 0 | 1 0 | 4 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H25N3O2/c1-6-23-17(22)16-11(2)21(13-9-7-8-12(13)16)15-10-14(19-20-15)18(3,4)5/h10H,6-9H2,1-5H3,(H,19,20)" | "InChIKey=PMCOYVZWLZJCOZ-UHFFFAOYSA-N" | "E8D59966E22DB6AE" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.543 | 4.617 | 35 | "ester 35" | "82144B625673353E" | "[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][NH:7][C:9](=[CH:10]1)[NH2:11].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]2[CH2:31][CH2:32][CH2:33][C:34]2=O)[C:36]([CH3:38])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[N:6][NH:7][C:9](=[CH:10]1)[N:11]2[C:34]3=[C:30]([C:29](=[C:36]2[CH3:38])[C:27]([O:26][CH2:25][CH3:24]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{9 {}}} {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!C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)<>C18H25N3O2/c1-6-23-17(22)16-11(2)21(13-9-7-8-12(13)16)15-10-14(19-20-15)18(3,4)5/h10H,6-9H2,1-5H3,(H,19,20)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZHBXGHWSVIBUCQ-UHFFFAOYSA-N--PMCOYVZWLZJCOZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HJOCPWPYCX-PMCOYVZWLZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WVZJSZQBPZPTETPCQ-NUHFFFADPSCTJSA" | "2B93C6D1074AF613" | "CC(C)(C)C1=N[NH]C(=C1)N" | ENAMINE2019Q4 | "EN300-51959" | "InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)" | "InChIKey=ZHBXGHWSVIBUCQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-51959" | "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 | 766 |
"9E6033BFFF09343C_751197594E505895_1031_UN" | "9E6033BFFF09343C" | "CCC(CC)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)N2CCOCC2" | "C21H36N2O3" | 364.527 | 9 | 0 | 4 | 43.7 | 0.7619 | 434.9721 | 0.663 | 0 | 1 0 | 4 | 26 | "1 0 1 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C21H36N2O3/c1-7-18(8-2)19(22-10-12-25-13-11-22)14-23-16(5)15(4)20(17(23)6)21(24)26-9-3/h18-19H,7-14H2,1-6H3" | "InChIKey=OIVHPRLNJLLJFD-UHFFFAOYSA-N" | "9E6033BFFF09343C" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.722 | 3.363 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "93A3E04D608461DB" | "[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:47](=[C:45]([C:44](=[C:50]1[CH3:52])[C:42]([O:41][CH2:4... | 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!C11H24N2O/c1-3-10(4-2)11(9-12)13-5-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3<>C21H36N2O3/c1-7-18(8-2)19(22-10-12-25-13-11-22)14-23-16(5)15(4)20(17(23)6)21(24)26-9-3/h18-19H,7-14H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JUMTWIVSFPSIQO-UHFFFAOYSA-N--OIVHPRLNJLLJFD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KUQVLJXGCC-OIVHPRLNJL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NANNIYKKYIBZBILHA-NUHFFFADPSCTJSA" | "ACDE6214971177B2" | "CCC(CC)C(CN)N1CCOCC1" | ENAMINE2019Q4 | "EN300-27705" | "InChI=1S/C11H24N2O/c1-3-10(4-2)11(9-12)13-5-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3" | "InChIKey=JUMTWIVSFPSIQO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27705" | "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 | 767 |
"005D9C44918001BC_3345D79BB428AB09_1031_UN" | "005D9C44918001BC" | "CCC(CC)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)N3CCOCC3" | "C22H36N2O3" | 376.538 | 9 | 0 | 4 | 43.7 | 0.7727 | 476.1783 | 0.654 | 0 | 1 0 | 4 | 27 | "1 0 1 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C22H36N2O3/c1-5-17(6-2)20(23-11-13-26-14-12-23)15-24-16(4)21(22(25)27-7-3)18-9-8-10-19(18)24/h17,20H,5-15H2,1-4H3" | "InChIKey=ZYQCTICSCUHZAX-UHFFFAOYSA-N" | "005D9C44918001BC" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.53 | 3.403 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "67FDDE252E5150E2" | "[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]2[CH2:46][CH2:47][CH2:48][C:49]2=O)[C:51]([CH3:53])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:49]2=[C:45]([C:44](=[C:51]1[CH3:53])[C:42]([O:41]... | 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!C11H24N2O/c1-3-10(4-2)11(9-12)13-5-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3<>C22H36N2O3/c1-5-17(6-2)20(23-11-13-26-14-12-23)15-24-16(4)21(22(25)27-7-3)18-9-8-10-19(18)24/h17,20H,5-15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JUMTWIVSFPSIQO-UHFFFAOYSA-N--ZYQCTICSCUHZAX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZLABMWFEVH-ZYQCTICSCU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SIRTYMIELXXOKNBOT-NUHFFFADPSCTJSA" | "ACDE6214971177B2" | "CCC(CC)C(CN)N1CCOCC1" | ENAMINE2019Q4 | "EN300-27705" | "InChI=1S/C11H24N2O/c1-3-10(4-2)11(9-12)13-5-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3" | "InChIKey=JUMTWIVSFPSIQO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27705" | "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 | 768 |
"324D8F77F5B8264A_9103CE43BD4E504A_1031_UN" | "324D8F77F5B8264A" | "[N]2(C1=C(C#N)C=N[N]1CCC#N)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H19N5O2" | 325.3694 | 6 | 0 | 5 | 96.63 | 0.4118 | 561.8184 | 0.8016 | 0 | 1 0 | 5 | 24 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H19N5O2/c1-5-24-17(23)15-11(2)12(3)22(13(15)4)16-14(9-19)10-20-21(16)8-6-7-18/h10H,5-6,8H2,1-4H3" | "InChIKey=RSRCMXXBAUFWEH-UHFFFAOYSA-N" | "324D8F77F5B8264A" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 1.941 | 1.964 | 85 | "ester 35 cyano 50" | "EB31A158AC7C39BC" | "[NH2:1][C:2]1=[C:3]([C:4]#[N:5])[CH:6]=[N:7][N:8]1[CH2:9][CH2:10][C:11]#[N:12].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]2([C:2]1=[C:3]([C:4]#[N:5])[CH:6]=[N:7][N:8]1[CH2:9][CH2:10][C:11]#[N:12])[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21]... | 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!C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2<>C17H19N5O2/c1-5-24-17(23)15-11(2)12(3)22(13(15)4)16-14(9-19)10-20-21(16)8-6-7-18/h10H,5-6,8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CCTAOBOPHUBPFD-UHFFFAOYSA-N--RSRCMXXBAUFWEH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GNVIBFKWTI-RSRCMXXBAU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DBXWRLXWLAPJIHPGK-NUHFFFADPSCTJSA" | "48CC3B0E640F7F6D" | "NC1=C(C#N)C=N[N]1CCC#N" | ENAMINE2019Q4 | "EN300-28785" | "InChI=1S/C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2" | "InChIKey=CCTAOBOPHUBPFD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28785" | "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 | 769 |
"0B4A89833D2619C7_D7578E814736A3D6_1031_UN" | "0B4A89833D2619C7" | "[N]2(C1=C(C#N)C=N[N]1CCC#N)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H19N5O2" | 337.3804 | 6 | 0 | 5 | 96.63 | 0.4444 | 605.0779 | 0.7939 | 0 | 1 0 | 5 | 25 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H19N5O2/c1-3-25-18(24)16-12(2)23(15-7-4-6-14(15)16)17-13(10-20)11-21-22(17)9-5-8-19/h11H,3-7,9H2,1-2H3" | "InChIKey=GGICDOQJKDUMHW-UHFFFAOYSA-N" | "0B4A89833D2619C7" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 1.749 | 2.004 | 85 | "ester 35 cyano 50" | "83853B0E7AF520B2" | "[NH2:1][C:2]1=[C:3]([C:4]#[N:5])[CH:6]=[N:7][N:8]1[CH2:9][CH2:10][C:11]#[N:12].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[N:1]2([C:2]1=[C:3]([C:4]#[N:5])[CH:6]=[N:7][N:8]1[CH2:9][CH2:10][C:11]#[N:12])[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][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!C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2<>C18H19N5O2/c1-3-25-18(24)16-12(2)23(15-7-4-6-14(15)16)17-13(10-20)11-21-22(17)9-5-8-19/h11H,3-7,9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CCTAOBOPHUBPFD-UHFFFAOYSA-N--GGICDOQJKDUMHW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BURVAKUVPW-GGICDOQJKD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CIVZSCHXSFQVEESYW-NUHFFFADPSCTJSA" | "48CC3B0E640F7F6D" | "NC1=C(C#N)C=N[N]1CCC#N" | ENAMINE2019Q4 | "EN300-28785" | "InChI=1S/C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2" | "InChIKey=CCTAOBOPHUBPFD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-28785" | "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 | 770 |
"3F742A2EC0B29A5F_066B42A6414BB9AF_1031_UN" | "3F742A2EC0B29A5F" | "[N]2(CC1CC1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C14H21NO2" | 235.3254 | 5 | 0 | 2 | 31.23 | 0.6429 | 287.9468 | 0.7777 | 0 | 0 0 | 2 | 17 | "0 0 0 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C14H21NO2/c1-5-17-14(16)13-9(2)10(3)15(11(13)4)8-12-6-7-12/h12H,5-8H2,1-4H3" | "InChIKey=RDKKIWMVXCYRPX-UHFFFAOYSA-N" | "3F742A2EC0B29A5F" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.754 | 2.658 | 35 | "ester 35" | "F1062DF7805D1A20" | "[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5]1.[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[N:1]2([CH2:2][CH:3]1[CH2:4][CH2:5]1)[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]" | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2<>C14H21NO2/c1-5-17-14(16)13-9(2)10(3)15(11(13)4)8-12-6-7-12/h12H,5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IGSKHXTUVXSOMB-UHFFFAOYSA-N--RDKKIWMVXCYRPX-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VFUPEHUVKW-RDKKIWMVXC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VOGYNWCNSOBOQDTVR-NUHFFFADPSCTJSA" | "DFA4B7EB980A9688" | "NCC1CC1" | ENAMINE2019Q4 | "EN300-27211" | "InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2" | "InChIKey=IGSKHXTUVXSOMB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27211" | "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 | 771 |
"C59BB7552CBBC893_403F0264BB334A33_1031_UN" | "C59BB7552CBBC893" | "[N]2(CC1CC1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C15H21NO2" | 247.3364 | 5 | 0 | 2 | 31.23 | 0.6667 | 326.4553 | 0.7925 | 0 | 0 0 | 2 | 18 | "0 0 0 0 0 0" | 2 | 3 | 3 | 1 | 2 | "InChI=1S/C15H21NO2/c1-3-18-15(17)14-10(2)16(9-11-7-8-11)13-6-4-5-12(13)14/h11H,3-9H2,1-2H3" | "InChIKey=JWLOEQYGLMTUDI-UHFFFAOYSA-N" | "C59BB7552CBBC893" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.562 | 2.698 | 35 | "ester 35" | "9610D99DC489B628" | "[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5]1.[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]2[CH2:22][CH2:23][CH2:24][C:25]2=O)[C:27]([CH3:29])=O>>[N:1]2([CH2:2][CH:3]1[CH2:4][CH2:5]1)[C:25]3=[C:21]([C:20](=[C:27]2[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][CH2:24]3" | Paal-Knorr Pyrrole Synthesis | 1,031 | 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!C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2<>C15H21NO2/c1-3-18-15(17)14-10(2)16(9-11-7-8-11)13-6-4-5-12(13)14/h11H,3-9H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IGSKHXTUVXSOMB-UHFFFAOYSA-N--JWLOEQYGLMTUDI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NJJWMEIFES-JWLOEQYGLM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LSUVFVRFCUDJRAHZD-NUHFFFADPSCTJSA" | "DFA4B7EB980A9688" | "NCC1CC1" | ENAMINE2019Q4 | "EN300-27211" | "InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2" | "InChIKey=IGSKHXTUVXSOMB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27211" | "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 | 772 |
"C9A7406F0C8D9690_34346184AB7729CE_1031_UN" | "C9A7406F0C8D9690" | "[N]3(C1=NC(=CS1)COC2=C(C=C(C=C2)Cl)Cl)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20Cl2N2O3S" | 439.3556 | 7 | 0 | 5 | 81.59 | 0.3 | 543.5802 | 0.489 | 0.3333 | 1 0 | 5 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H20Cl2N2O3S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-15(10-28-20)9-27-17-7-6-14(21)8-16(17)22/h6-8,10H,5,9H2,1-4H3" | "InChIKey=MCOPYUKRCKKIDI-UHFFFAOYSA-N" | "C9A7406F0C8D9690" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.347 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "4EF5C2B564D809DD" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][O:8][C:9]2=[C:10]([CH:11]=[C:12]([CH:13]=[CH:14]2)[Cl:15])[Cl:16].[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=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][O:8][C:9]2=[C:10]([CH:11]=[C:12]([CH:13]=[CH:14]2)[Cl:15])... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H8Cl2N2OS/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/h1-3,5H,4H2,(H2,13,14)<>C20H20Cl2N2O3S/c1-5-26-19(25)18-11(2)12(3)24(13(18)4)20-23-15(10-28-20)9-27-17-7-6-14(21)8-16(17)22/h6-8,10H,5,9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GFSXHILIKBSMEL-UHFFFAOYSA-N--MCOPYUKRCKKIDI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IZRALZQIMW-MCOPYUKRCK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KWYUWCCNRSQDEEDBI-NUHFFFADPSCTJSA" | "EDFB94C9723606E9" | "NC1=NC(=CS1)COC2=C(C=C(C=C2)Cl)Cl" | ENAMINE2019Q4 | "EN300-02610" | "InChI=1S/C10H8Cl2N2OS/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/h1-3,5H,4H2,(H2,13,14)" | "InChIKey=GFSXHILIKBSMEL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02610" | "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 | 773 |
"48AFBA8D72DA6502_72602146510FDA52_1031_UN" | "48AFBA8D72DA6502" | "[N]3(C1=NC(=CS1)COC2=C(C=C(C=C2)Cl)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20Cl2N2O3S" | 451.3666 | 7 | 0 | 5 | 81.59 | 0.3333 | 586.1295 | 0.4857 | 0.3333 | 1 0 | 5 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H20Cl2N2O3S/c1-3-27-20(26)19-12(2)25(17-6-4-5-15(17)19)21-24-14(11-29-21)10-28-18-8-7-13(22)9-16(18)23/h7-9,11H,3-6,10H2,1-2H3" | "InChIKey=BSTLMGPKFNZCSU-UHFFFAOYSA-N" | "48AFBA8D72DA6502" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.155 | null | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "C67EA8B9697620AC" | "[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][O:8][C:9]2=[C:10]([CH:11]=[C:12]([CH:13]=[CH:14]2)[Cl:15])[Cl:16].[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=[N:3][C:4](=[CH:5][S:6]1)[CH2:7][O:8][C:9]2=[C:10]([CH:11]=[C:12]([CH:13]=[CH:14]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/C10H8Cl2N2OS/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/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<>C21H20Cl2N2O3S/c1-3-27-20(26)19-12(2)25(17-6-4-5-15(17)19)21-24-14(11-29-21)10-28-18-8-7-13(22)9-16(18)23/h7-9,11H,3-6,10H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-GFSXHILIKBSMEL-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--BSTLMGPKFNZCSU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MXMAVGJQDS-BSTLMGPKFN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZTXZQBNASMRWDOTXI-NUHFFFADPSCTJSA" | "EDFB94C9723606E9" | "NC1=NC(=CS1)COC2=C(C=C(C=C2)Cl)Cl" | ENAMINE2019Q4 | "EN300-02610" | "InChI=1S/C10H8Cl2N2OS/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/h1-3,5H,4H2,(H2,13,14)" | "InChIKey=GFSXHILIKBSMEL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02610" | "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 | 774 |
"5C74B1C1FF056373_05B05EF5AF3E8A4B_1031_UN" | "5C74B1C1FF056373" | "[N]2(CC1=CC=C(C=C1)Br)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H20BrNO2" | 350.2545 | 5 | 0 | 2 | 31.23 | 0.3529 | 354.6993 | 0.7921 | 0.5 | 0 0 | 2 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H20BrNO2/c1-5-21-17(20)16-11(2)12(3)19(13(16)4)10-14-6-8-15(18)9-7-14/h6-9H,5,10H2,1-4H3" | "InChIKey=FNSQZXPTAVSZOC-UHFFFAOYSA-N" | "5C74B1C1FF056373" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.524 | 4.394 | 69 | "ester 35 bromine 34" | "7AB27AECA268995B" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[Br:9].[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][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[Br:9])[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!C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2<>C17H20BrNO2/c1-5-21-17(20)16-11(2)12(3)19(13(16)4)10-14-6-8-15(18)9-7-14/h6-9H,5,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XRNVSPDQTPVECU-UHFFFAOYSA-N--FNSQZXPTAVSZOC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ROEKNSSWGI-FNSQZXPTAV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=IBJDEKKKIVRPCWWSW-NUHFFFADPSCTJSA" | "DC7FABB8767FA56C" | "NCC1=CC=C(C=C1)Br" | ENAMINE2019Q4 | "EN300-34927" | "InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2" | "InChIKey=XRNVSPDQTPVECU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-34927" | "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 | 775 |
"8462851B6E0CA9D5_43E41E37554679D7_1031_UN" | "8462851B6E0CA9D5" | "[N]2(CC1=CC=C(C=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H20BrNO2" | 362.2655 | 5 | 0 | 2 | 31.23 | 0.3889 | 394.5484 | 0.7884 | 0.5 | 0 0 | 2 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H20BrNO2/c1-3-22-18(21)17-12(2)20(16-6-4-5-15(16)17)11-13-7-9-14(19)10-8-13/h7-10H,3-6,11H2,1-2H3" | "InChIKey=RGAPDIWENBTANI-UHFFFAOYSA-N" | "8462851B6E0CA9D5" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.332 | 4.434 | 69 | "ester 35 bromine 34" | "9642280312BE54F8" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[Br:9].[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][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[Br:9])[C:28]3=[C:24]([C:23](=[C:30]2[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2<>C18H20BrNO2/c1-3-22-18(21)17-12(2)20(16-6-4-5-15(16)17)11-13-7-9-14(19)10-8-13/h7-10H,3-6,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XRNVSPDQTPVECU-UHFFFAOYSA-N--RGAPDIWENBTANI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GXSIQNDNHA-RGAPDIWENB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XIBWEUQWUPTZINDPU-NUHFFFADPSCTJSA" | "DC7FABB8767FA56C" | "NCC1=CC=C(C=C1)Br" | ENAMINE2019Q4 | "EN300-34927" | "InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2" | "InChIKey=XRNVSPDQTPVECU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-34927" | "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 | 776 |
"A9CFB6C11D64FF60_76E004E189963CCC_1031_UN" | "A9CFB6C11D64FF60" | "[N]2(CCC1=CN=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H22N2O2" | 286.373 | 6 | 0 | 3 | 44.12 | 0.4118 | 347.6818 | 0.8046 | 0 | 1 0 | 3 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)10-8-15-7-6-9-18-11-15/h6-7,9,11H,5,8,10H2,1-4H3" | "InChIKey=LJGLDBJIDFHGSM-UHFFFAOYSA-N" | "A9CFB6C11D64FF60" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.632 | 2.39 | 35 | "ester 35" | "4AFED2C766BF8418" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][N:6]=[CH:7][CH:8]=[CH:9]1.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][N:6]=[CH:7][CH:8]=[CH:9]1)[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]" | 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!C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2<>C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)10-8-15-7-6-9-18-11-15/h6-7,9,11H,5,8,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NAHHNSMHYCLMON-UHFFFAOYSA-N--LJGLDBJIDFHGSM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VADKAOAXQG-LJGLDBJIDF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FVSHYUHMOCQNFBMGM-NUHFFFADPSCTJSA" | "AF2FF1AC50D713EB" | "NCCC1=CN=CC=C1" | ENAMINE2019Q4 | "EN300-29225" | "InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2" | "InChIKey=NAHHNSMHYCLMON-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29225" | "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 | 777 |
"DC2113686EEA395F_30B4442373EECF50_1031_UN" | "DC2113686EEA395F" | "[N]2(CCC1=CN=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H22N2O2" | 298.384 | 6 | 0 | 3 | 44.12 | 0.4444 | 387.2834 | 0.8076 | 0 | 1 0 | 3 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-8-4-7-15(16)17)11-9-14-6-5-10-19-12-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3" | "InChIKey=YNOKGWGLXUXHII-UHFFFAOYSA-N" | "DC2113686EEA395F" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.44 | 2.43 | 35 | "ester 35" | "11ECC5E75C757BDC" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][N:6]=[CH:7][CH:8]=[CH:9]1.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][N:6]=[CH:7][CH:8]=[CH:9]1)[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:... | 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!C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2<>C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-8-4-7-15(16)17)11-9-14-6-5-10-19-12-14/h5-6,10,12H,3-4,7-9,11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NAHHNSMHYCLMON-UHFFFAOYSA-N--YNOKGWGLXUXHII-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DDUOFBWVAD-YNOKGWGLXU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XBHJHISGCUVPSDXEL-NUHFFFADPSCTJSA" | "AF2FF1AC50D713EB" | "NCCC1=CN=CC=C1" | ENAMINE2019Q4 | "EN300-29225" | "InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2" | "InChIKey=NAHHNSMHYCLMON-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29225" | "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 | 778 |
"AF1D5B400DF9B9CD_6B100741A83612C5_1031_UN" | "AF1D5B400DF9B9CD" | "CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC(=C2CN(CC)CC)C(=O)NC" | "C24H35N3O5S" | 477.6176 | 12 | 1 | 7 | 118.11 | 0.5417 | 689.0108 | 0.461 | 0 | 1 0 | 8 | 33 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C24H35N3O5S/c1-9-26(10-2)13-17-19(24(30)32-12-4)22(33-20(17)21(28)25-8)27-15(6)14(5)18(16(27)7)23(29)31-11-3/h9-13H2,1-8H3,(H,25,28)" | "InChIKey=AGNGXAAFJBUUTP-UHFFFAOYSA-N" | "AF1D5B400DF9B9CD" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.796 | null | 123 | "ester 70 unfavorable_heavy_atom_count 53.3333" | "6A556383678AC2BE" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10](=[C:11]1[CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH3:17])[C:18](=[O:19])[NH:20][CH3:21].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH:50]([CH:51]([CH3:52])[C:53]([CH3:55])=O)[C:56]([CH3:58])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:53](=[C:51]... | 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!C14H23N3O3S/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4/h5-8,15H2,1-4H3,(H,16,18)<>C24H35N3O5S/c1-9-26(10-2)13-17-19(24(30)32-12-4)22(33-20(17)21(28)25-8)27-15(6)14(5)18(16(27)7)23(29)31-11-3/h9-13H2,1-8H3,(H,25,28)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KVJBZCLEXFIPJH-UHFFFAOYSA-N--AGNGXAAFJBUUTP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GRRVVHVYSW-AGNGXAAFJB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JYTPATSYUQKCKVYQH-NUHFFFADPSCTJSA" | "B2DFF20C71773DE2" | "CCOC(=O)C1=C(N)SC(=C1CN(CC)CC)C(=O)NC" | ENAMINE2019Q4 | "EN300-29464" | "InChI=1S/C14H23N3O3S/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4/h5-8,15H2,1-4H3,(H,16,18)" | "InChIKey=KVJBZCLEXFIPJH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29464" | "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 | 779 |
"739083561085BAD6_2D444783524EE159_1031_UN" | "739083561085BAD6" | "CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC(=C3CN(CC)CC)C(=O)NC" | "C25H35N3O5S" | 489.6286 | 12 | 1 | 7 | 118.11 | 0.56 | 733.3397 | 0.4496 | 0 | 1 0 | 8 | 34 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C25H35N3O5S/c1-7-27(8-2)14-17-20(25(31)33-10-4)23(34-21(17)22(29)26-6)28-15(5)19(24(30)32-9-3)16-12-11-13-18(16)28/h7-14H2,1-6H3,(H,26,29)" | "InChIKey=VIUPRYVWYFXAFN-UHFFFAOYSA-N" | "739083561085BAD6" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.604 | null | 130 | "ester 70 unfavorable_heavy_atom_count 60" | "94CA825EE68B29E8" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10](=[C:11]1[CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH3:17])[C:18](=[O:19])[NH:20][CH3:21].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH:50]([CH:51]2[CH2:52][CH2:53][CH2:54][C:55]2=O)[C:57]([CH3:59])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:55]2=... | 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!C14H23N3O3S/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4/h5-8,15H2,1-4H3,(H,16,18)<>C25H35N3O5S/c1-7-27(8-2)14-17-20(25(31)33-10-4)23(34-21(17)22(29)26-6)28-15(5)19(24(30)32-9-3)16-12-11-13-18(16)28/h7-14H2,1-6H3,(H,26,29)/d+... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KVJBZCLEXFIPJH-UHFFFAOYSA-N--VIUPRYVWYFXAFN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MLCPTXHVEG-VIUPRYVWYF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PSRIGSWSYHJCHSHTA-NUHFFFADPSCTJSA" | "B2DFF20C71773DE2" | "CCOC(=O)C1=C(N)SC(=C1CN(CC)CC)C(=O)NC" | ENAMINE2019Q4 | "EN300-29464" | "InChI=1S/C14H23N3O3S/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4/h5-8,15H2,1-4H3,(H,16,18)" | "InChIKey=KVJBZCLEXFIPJH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29464" | "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 | 780 |
"463C3CB07A13B72E_0F930D69422574D2_1031_UN" | "463C3CB07A13B72E" | "[N]3(C1=C(C=NC=N1)C2=CC=C(C=C2)Cl)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20ClN3O2" | 369.8499 | 5 | 0 | 4 | 57.01 | 0.25 | 483.6768 | 0.6927 | 0.3333 | 2 0 | 4 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C20H20ClN3O2/c1-5-26-20(25)18-12(2)13(3)24(14(18)4)19-17(10-22-11-23-19)15-6-8-16(21)9-7-15/h6-11H,5H2,1-4H3" | "InChIKey=UXDWNOPTWVNPEA-UHFFFAOYSA-N" | "463C3CB07A13B72E" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.579 | 4.512 | 92 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667" | "07D6E8136C04351E" | "[NH2:1][C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl: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]=[N:5][CH:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl: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!C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)<>C20H20ClN3O2/c1-5-26-20(25)18-12(2)13(3)24(14(18)4)19-17(10-22-11-23-19)15-6-8-16(21)9-7-15/h6-11H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KGDRSRGXGBIWDQ-UHFFFAOYSA-N--UXDWNOPTWVNPEA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-DEMSFQJRDJ-UXDWNOPTWV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QUQHEUIDRLVRPMHWJ-NUHFFFADPSCTJSA" | "D65CF8249B645BF5" | "NC1=C(C=NC=N1)C2=CC=C(C=C2)Cl" | ENAMINE2019Q4 | "EN300-65465" | "InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)" | "InChIKey=KGDRSRGXGBIWDQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-65465" | "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 | 781 |
"5C70020CEA1F313D_49C74DABB85D874E_1031_UN" | "5C70020CEA1F313D" | "[N]3(C1=C(C=NC=N1)C2=CC=C(C=C2)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20ClN3O2" | 381.8609 | 5 | 0 | 4 | 57.01 | 0.2857 | 525.5561 | 0.6873 | 0.3333 | 2 0 | 4 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C21H20ClN3O2/c1-3-27-21(26)19-13(2)25(18-6-4-5-16(18)19)20-17(11-23-12-24-20)14-7-9-15(22)10-8-14/h7-12H,3-6H2,1-2H3" | "InChIKey=UJCANMVCOQDNSM-UHFFFAOYSA-N" | "5C70020CEA1F313D" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.387 | 4.552 | 98 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333" | "E24E9364D8C7CA6B" | "[NH2:1][C:2]1=[C:3]([CH:4]=[N:5][CH:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl: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]=[N:5][CH:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[Cl: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/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H20ClN3O2/c1-3-27-21(26)19-13(2)25(18-6-4-5-16(18)19)20-17(11-23-12-24-20)14-7-9-15(22)10-8-14/h7-12H,3-6H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-KGDRSRGXGBIWDQ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UJCANMVCOQDNSM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MCTQWMDIIL-UJCANMVCOQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BTYPWWRKTWWERTVTR-NUHFFFADPSCTJSA" | "D65CF8249B645BF5" | "NC1=C(C=NC=N1)C2=CC=C(C=C2)Cl" | ENAMINE2019Q4 | "EN300-65465" | "InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)" | "InChIKey=KGDRSRGXGBIWDQ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-65465" | "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 | 782 |
"B9FB7EA17456F623_A7E7DED24B5709ED_1031_UN" | "B9FB7EA17456F623" | "CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=C(C=C3)C" | "C24H27NO4S" | 425.5416 | 8 | 0 | 5 | 85.77 | 0.3333 | 606.0133 | 0.4678 | 0.3333 | 0 0 | 5 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C24H27NO4S/c1-7-28-23(26)20-15(4)16(5)25(17(20)6)22-21(24(27)29-8-2)19(13-30-22)18-11-9-14(3)10-12-18/h9-13H,7-8H2,1-6H3" | "InChIKey=FZTVRBLAZVASLD-UHFFFAOYSA-N" | "B9FB7EA17456F623" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.583 | null | 103 | "ester 70 unfavorable_heavy_atom_count 33.3333" | "A822472147F5CB57" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[CH3:18].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]([CH3:41])[C:42]([CH3:44])=O)[C:45]([CH3:47])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:42](=[C:40]([C:39](=[C:45]1[CH3:47]... | 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!C14H15NO2S/c1-3-17-14(16)12-11(8-18-13(12)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3<>C24H27NO4S/c1-7-28-23(26)20-15(4)16(5)25(17(20)6)22-21(24(27)29-8-2)19(13-30-22)18-11-9-14(3)10-12-18/h9-13H,7-8H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GOQSMGNEJVWZIG-UHFFFAOYSA-N--FZTVRBLAZVASLD-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OBLNWAPKOR-FZTVRBLAZV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BFXSQXKDRUNKBWUGU-NUHFFFADPSCTJSA" | "7E282B9F921626CA" | "CCOC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)C" | ENAMINE2019Q4 | "EN300-02308" | "InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(8-18-13(12)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3" | "InChIKey=GOQSMGNEJVWZIG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02308" | "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 | 783 |
"90B89A05180B69FB_E1B39E10B12FFA71_1031_UN" | "90B89A05180B69FB" | "CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=C(C=C4)C" | "C25H27NO4S" | 437.5526 | 8 | 0 | 5 | 85.77 | 0.36 | 649.4332 | 0.4658 | 0.3333 | 0 0 | 5 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C25H27NO4S/c1-5-29-24(27)21-16(4)26(20-9-7-8-18(20)21)23-22(25(28)30-6-2)19(14-31-23)17-12-10-15(3)11-13-17/h10-14H,5-9H2,1-4H3" | "InChIKey=HZTGJCVSLKBBJE-UHFFFAOYSA-N" | "90B89A05180B69FB" | 1 | null | 0 | "" | "0 0 0 0 0 0" | 5.391 | null | 110 | "ester 70 unfavorable_heavy_atom_count 40" | "818554350272530D" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[CH3:18].[CH3:34][CH2:35][O:36][C:37](=[O:38])[CH:39]([CH:40]3[CH2:41][CH2:42][CH2:43][C:44]3=O)[C:46]([CH3:48])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:44]2=[C:40]([C:39](=[C:46]1[C... | 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!C14H15NO2S/c1-3-17-14(16)12-11(8-18-13(12)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3<>C25H27NO4S/c1-5-29-24(27)21-16(4)26(20-9-7-8-18(20)21)23-22(25(28)30-6-2)19(14-31-23)17-12-10-15(3)11-13-17/h10-14H,5-9H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GOQSMGNEJVWZIG-UHFFFAOYSA-N--HZTGJCVSLKBBJE-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CMYTUVCZKX-HZTGJCVSLK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VIILQPLBGBKTOMVRX-NUHFFFADPSCTJSA" | "7E282B9F921626CA" | "CCOC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)C" | ENAMINE2019Q4 | "EN300-02308" | "InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(8-18-13(12)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3" | "InChIKey=GOQSMGNEJVWZIG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-02308" | "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 | 784 |
"B97A1E47E9AC2807_BD68BB1290713050_1031_UN" | "B97A1E47E9AC2807" | "CC(=O)C1=C(N=C(N=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C" | "C17H21N3O3" | 315.3712 | 5 | 0 | 5 | 74.08 | 0.4118 | 456.3645 | 0.8345 | 0 | 2 0 | 5 | 23 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H21N3O3/c1-7-23-16(22)15-9(2)11(4)20(12(15)5)17-18-8-14(13(6)21)10(3)19-17/h8H,7H2,1-6H3" | "InChIKey=UHLBYHDHABELRF-UHFFFAOYSA-N" | "B97A1E47E9AC2807" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.172 | 2.135 | 85 | "plus 50 ester 35" | "9F390F3A8652C0BF" | "[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]=[C:7]([N:8]=[CH:9]1)[NH2:10])[CH3:11].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]=[C:7]([N:8]=[CH:9]1)[N:10]2[C:29](=[C:27]([C:26](=[C:32]2[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25... | 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!C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)<>C17H21N3O3/c1-7-23-16(22)15-9(2)11(4)20(12(15)5)17-18-8-14(13(6)21)10(3)19-17/h8H,7H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LWZQQJIAMSDELT-UHFFFAOYSA-N--UHLBYHDHABELRF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UHSUGSFNMA-UHLBYHDHAB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PIIWAQMSOOMFAXJEY-NUHFFFADPSCTJSA" | "64A74E5F49301F77" | "CC(=O)C1=C(N=C(N=C1)N)C" | ENAMINE2019Q4 | "EN300-36395" | "InChI=1S/C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)" | "InChIKey=LWZQQJIAMSDELT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36395" | "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 | 785 |
"B923A1E3A02E081D_FB3CFBD06A09C3CC_1031_UN" | "B923A1E3A02E081D" | "CC(=O)C1=C(N=C(N=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C" | "C18H21N3O3" | 327.3822 | 5 | 0 | 5 | 74.08 | 0.4444 | 497.9007 | 0.8293 | 0 | 2 0 | 5 | 24 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H21N3O3/c1-5-24-17(23)16-11(3)21(15-8-6-7-13(15)16)18-19-9-14(12(4)22)10(2)20-18/h9H,5-8H2,1-4H3" | "InChIKey=HKFHGGGVVPXFSS-UHFFFAOYSA-N" | "B923A1E3A02E081D" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 1.98 | 2.175 | 85 | "plus 50 ester 35" | "12F7702E54ABA7EE" | "[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]=[C:7]([N:8]=[CH:9]1)[NH2:10])[CH3:11].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]2[CH2:28][CH2:29][CH2:30][C:31]2=O)[C:33]([CH3:35])=O>>[CH3:1][C:2](=[O:3])[C:4]1=[C:5]([N:6]=[C:7]([N:8]=[CH:9]1)[N:10]2[C:31]3=[C:27]([C:26](=[C:33]2[CH3:35])[C:24]([O:23][CH2:22][CH3:21])... | 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!C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)<>C18H21N3O3/c1-5-24-17(23)16-11(3)21(15-8-6-7-13(15)16)18-19-9-14(12(4)22)10(2)20-18/h9H,5-8H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LWZQQJIAMSDELT-UHFFFAOYSA-N--HKFHGGGVVPXFSS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BDQVSDHHRO-HKFHGGGVVP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VPXQYOBOUCTJHKATO-NUHFFFADPSCTJSA" | "64A74E5F49301F77" | "CC(=O)C1=C(N=C(N=C1)N)C" | ENAMINE2019Q4 | "EN300-36395" | "InChI=1S/C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)" | "InChIKey=LWZQQJIAMSDELT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36395" | "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 | 786 |
"ED5D370D5655B12F_CE964CDAD3226A47_1031_UN" | "ED5D370D5655B12F" | "[N]4(CC1=C(C=CC=C1)C2=CC=C(C=C2)CN3CCCC3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C28H34N2O2" | 430.5888 | 8 | 0 | 3 | 34.47 | 0.3929 | 596.2398 | 0.4899 | 0.6667 | 1 0 | 3 | 32 | "0 0 0 0 0 0" | 4 | 4 | 4 | 3 | 1 | "InChI=1S/C28H34N2O2/c1-5-32-28(31)27-20(2)21(3)30(22(27)4)19-25-10-6-7-11-26(25)24-14-12-23(13-15-24)18-29-16-8-9-17-29/h6-7,10-15H,5,8-9,16-19H2,1-4H3" | "InChIKey=VPPBGHGYUHWWAS-UHFFFAOYSA-N" | "ED5D370D5655B12F" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.923 | 6.072 | 82 | "ester 35 unfavorable_heavy_atom_count 46.6667" | "28584580FF121032" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][CH:11]=[C:12]([CH:13]=[CH:14]2)[CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3.[CH3:43][CH2:44][O:45][C:46](=[O:47])[CH:48]([CH:49]([CH3:50])[C:51]([CH3:53])=O)[C:54]([CH3:56])=O>>[N:1]4([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10... | 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!C18H22N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-14,19H2<>C28H34N2O2/c1-5-32-28(31)27-20(2)21(3)30(22(27)4)19-25-10-6-7-11-26(25)24-14-12-23(13-15-24)18-29-16-8-9-17-29/h6-7,10-15H,5,8-9,16-19H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WSKQPLKZRFNERD-UHFFFAOYSA-N--VPPBGHGYUHWWAS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OGOGLWJZZM-VPPBGHGYUH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WEPCAAGJFAFFOSCBN-NUHFFFADPSCTJSA" | "1759B9970A634560" | "NCC1=C(C=CC=C1)C2=CC=C(C=C2)CN3CCCC3" | ENAMINE2019Q4 | "EN300-29011" | "InChI=1S/C18H22N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-14,19H2" | "InChIKey=WSKQPLKZRFNERD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29011" | "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 | 787 |
"D51FC36579625B44_88C20C18295A99DB_1031_UN" | "D51FC36579625B44" | "[N]4(CC1=C(C=CC=C1)C2=CC=C(C=C2)CN3CCCC3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C29H34N2O2" | 442.5998 | 8 | 0 | 3 | 34.47 | 0.4138 | 639.5331 | 0.4882 | 0.6667 | 1 0 | 3 | 33 | "0 0 0 0 0 0" | 4 | 5 | 5 | 3 | 2 | "InChI=1S/C29H34N2O2/c1-3-33-29(32)28-21(2)31(27-12-8-11-26(27)28)20-24-9-4-5-10-25(24)23-15-13-22(14-16-23)19-30-17-6-7-18-30/h4-5,9-10,13-16H,3,6-8,11-12,17-20H2,1-2H3" | "InChIKey=NZGAUWYQKHTKKP-UHFFFAOYSA-N" | "D51FC36579625B44" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.731 | 6.112 | 88 | "ester 35 unfavorable_heavy_atom_count 53.3333" | "45FB15A5B73C5EA6" | "[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]2=[CH:10][CH:11]=[C:12]([CH:13]=[CH:14]2)[CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3.[CH3:43][CH2:44][O:45][C:46](=[O:47])[CH:48]([CH:49]4[CH2:50][CH2:51][CH2:52][C:53]4=O)[C:55]([CH3:57])=O>>[N:1]4([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]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!C18H22N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-14,19H2<>C29H34N2O2/c1-3-33-29(32)28-21(2)31(27-12-8-11-26(27)28)20-24-9-4-5-10-25(24)23-15-13-22(14-16-23)19-30-17-6-7-18-30/h4-5,9-10,13-16H,3,6-8,... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WSKQPLKZRFNERD-UHFFFAOYSA-N--NZGAUWYQKHTKKP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JCEGEXGTWK-NZGAUWYQKH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SAUBEVOAHJVUFJNAE-NUHFFFADPSCTJSA" | "1759B9970A634560" | "NCC1=C(C=CC=C1)C2=CC=C(C=C2)CN3CCCC3" | ENAMINE2019Q4 | "EN300-29011" | "InChI=1S/C18H22N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-14,19H2" | "InChIKey=WSKQPLKZRFNERD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29011" | "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 | 788 |
"48EA636B1FD9E716_FEC5E706F005EE33_1031_DP" | "48EA636B1FD9E716" | "CCOC(=O)C1=C(C(=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C(=O)O)C" | "C19H23NO6S" | 393.4538 | 8 | 1 | 7 | 123.07 | 0.4211 | 584.5472 | 0.6757 | 0 | 0 1 | 7 | 27 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H23NO6S/c1-7-25-18(23)13-9(3)11(5)20(12(13)6)16-14(17(21)22)10(4)15(27-16)19(24)26-8-2/h7-8H2,1-6H3,(H,21,22)" | "InChIKey=XPAULRAJFDZQEJ-UHFFFAOYSA-N" | "48EA636B1FD9E716" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.635 | null | 83 | "ester 70 unfavorable_heavy_atom_count 13.3333" | "9D2DB6EF10B11181" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[NH2:11])[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH3:19].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[N:11]2[C:47... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{9 {}}} {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!C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3<>C23H31NO6S/c1-10-28-20(25)16-12(3)14(5)24(15(16)6)19-17(21(26)30-23(7,8)9)13(4)18(31-19)22(27)29-11-2/h10-11H2,1-9H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QYLQUYTXTCGZMY-UHFFFAOYSA-N--UWOVITDYDCGZQW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XFPSNJNQWO-UWOVITDYDC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UQWDIRHXHVUCFXXVC-NUHFFFADPSCTJSA" | "270A124B2944C114" | "CCOC(=O)C1=C(C(=C(S1)N)C(=O)OC(C)(C)C)C" | ENAMINE2019Q4 | "EN300-29858" | "InChI=1S/C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3" | "InChIKey=QYLQUYTXTCGZMY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29858" | "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 | 789 |
"C07D1AA020C0B075_B891A7C40A7D1DAF_1031_DP" | "C07D1AA020C0B075" | "CCOC(=O)C1=C(C(=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(=O)O)C" | "C20H23NO6S" | 405.4648 | 8 | 1 | 7 | 123.07 | 0.45 | 627.8172 | 0.6614 | 0 | 0 1 | 7 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H23NO6S/c1-5-26-19(24)15-11(4)21(13-9-7-8-12(13)15)17-14(18(22)23)10(3)16(28-17)20(25)27-6-2/h5-9H2,1-4H3,(H,22,23)" | "InChIKey=SCFMNDHQFRCJIQ-UHFFFAOYSA-N" | "C07D1AA020C0B075" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 2.443 | null | 90 | "ester 70 unfavorable_heavy_atom_count 20" | "0ABB23466EEB6AD7" | "[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[NH2:11])[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH3:19].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]2[CH2:46][CH2:47][CH2:48][C:49]2=O)[C:51]([CH3:53])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[N:11]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 81 | 0 | "{product {{9 {}}} {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!C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3<>C24H31NO6S/c1-8-29-21(26)18-14(4)25(16-12-10-11-15(16)18)20-17(22(27)31-24(5,6)7)13(3)19(32-20)23(28)30-9-2/h8-12H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QYLQUYTXTCGZMY-UHFFFAOYSA-N--MNJWCZGHQNNZNH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OGNMXWDCBY-MNJWCZGHQN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WLKOPPGMSDIVMVLHF-NUHFFFADPSCTJSA" | "270A124B2944C114" | "CCOC(=O)C1=C(C(=C(S1)N)C(=O)OC(C)(C)C)C" | ENAMINE2019Q4 | "EN300-29858" | "InChI=1S/C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3" | "InChIKey=QYLQUYTXTCGZMY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29858" | "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 | 790 |
"5B9B16AFBF3DE2E9_48D5B3564688FFFA_1031_UN" | "5B9B16AFBF3DE2E9" | "CC1=CC(=C(C=C1)C)[S](=O)(=O)NCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C20H28N2O4S" | 392.5122 | 8 | 1 | 5 | 85.78 | 0.45 | 603.5932 | 0.7405 | 0.5 | 1 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C20H28N2O4S/c1-7-26-20(23)19-15(4)16(5)22(17(19)6)11-10-21-27(24,25)18-12-13(2)8-9-14(18)3/h8-9,12,21H,7,10-11H2,1-6H3" | "InChIKey=OIUABOPHLJOZOH-UHFFFAOYSA-N" | "5B9B16AFBF3DE2E9" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.34 | 2.865 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "FFC73C1271E67450" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[CH3:8])[S:9](=[O:10])(=[O:11])[NH:12][CH2:13][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][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[CH3:8])[S:9](=[O:10])(=[O:11])[NH:12][CH2:13][CH2:14][N:15... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16N2O2S/c1-8-3-4-9(2)10(7-8)15(13,14)12-6-5-11/h3-4,7,12H,5-6,11H2,1-2H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H28N2O4S/c1-7-26-20(23)19-15(4)16(5)22(17(19)6)11-10-21-27(24,25)18-12-13(2)8-9-14(18)3/h8-9,12,21H,7,10-11H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-RLOSIFLEWYJOAG-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--OIUABOPHLJOZOH-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NLHKYDOSOK-OIUABOPHLJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FFWFHESVRDQMOZDVX-NUHFFFADPSCTJSA" | "911A461B9FC9D0DD" | "CC1=CC(=C(C=C1)C)[S](=O)(=O)NCCN" | ENAMINE2019Q4 | "EN300-31945" | "InChI=1S/C10H16N2O2S/c1-8-3-4-9(2)10(7-8)15(13,14)12-6-5-11/h3-4,7,12H,5-6,11H2,1-2H3" | "InChIKey=RLOSIFLEWYJOAG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31945" | "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 | 791 |
"210EEE2C07E87269_0E81F394BCF00C66_1031_UN" | "210EEE2C07E87269" | "CC1=CC(=C(C=C1)C)[S](=O)(=O)NCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3" | "C21H28N2O4S" | 404.5232 | 8 | 1 | 5 | 85.78 | 0.4762 | 647.2812 | 0.7263 | 0.5 | 1 0 | 5 | 28 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C21H28N2O4S/c1-5-27-21(24)20-16(4)23(18-8-6-7-17(18)20)12-11-22-28(25,26)19-13-14(2)9-10-15(19)3/h9-10,13,22H,5-8,11-12H2,1-4H3" | "InChIKey=XBMGNOAQEWTKGG-UHFFFAOYSA-N" | "210EEE2C07E87269" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.148 | 2.905 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "99385F996641D16A" | "[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[CH3:8])[S:9](=[O:10])(=[O:11])[NH:12][CH2:13][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][C:2]1=[CH:3][C:4](=[C:5]([CH:6]=[CH:7]1)[CH3:8])[S:9](=[O:10])(=[O:11])[NH:12][CH2:13][CH2:14... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16N2O2S/c1-8-3-4-9(2)10(7-8)15(13,14)12-6-5-11/h3-4,7,12H,5-6,11H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H28N2O4S/c1-5-27-21(24)20-16(4)23(18-8-6-7-17(18)20)12-11-22-28(25,26)19-13-14(2)9-10-15(19)3/h9-10,13,22H,5-8,11-12H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-RLOSIFLEWYJOAG-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--XBMGNOAQEWTKGG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OSMKOCMXUC-XBMGNOAQEW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OQQXYAJECAWOPKPQP-NUHFFFADPSCTJSA" | "911A461B9FC9D0DD" | "CC1=CC(=C(C=C1)C)[S](=O)(=O)NCCN" | ENAMINE2019Q4 | "EN300-31945" | "InChI=1S/C10H16N2O2S/c1-8-3-4-9(2)10(7-8)15(13,14)12-6-5-11/h3-4,7,12H,5-6,11H2,1-2H3" | "InChIKey=RLOSIFLEWYJOAG-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-31945" | "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 | 792 |
"7BBE0A74A008BEBE_F16EB52FE14DC171_1031_UN" | "7BBE0A74A008BEBE" | "[N]2(CC1=CC=C(C=C1)OCC(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C" | "C19H22F3NO3" | 369.3829 | 7 | 0 | 6 | 40.46 | 0.4211 | 463.4359 | 0.6912 | 0.5 | 0 0 | 6 | 26 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C19H22F3NO3/c1-5-25-18(24)17-12(2)13(3)23(14(17)4)10-15-6-8-16(9-7-15)26-11-19(20,21)22/h6-9H,5,10-11H2,1-4H3" | "InChIKey=FRCTXDJMSXEOCS-UHFFFAOYSA-N" | "7BBE0A74A008BEBE" | 1 | 4 | 0 | "" | "0 0 0 0 0 0" | 5.066 | 4.372 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "0C25438D42B97819" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][C:11]([F:12])([F:13])[F: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>>[N:1]2([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][C:11]([F:12])([F:13])[F:14])[C:33](=[C:31]([C:30](=[... | 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!C9H10F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,5-6,13H2<>C19H22F3NO3/c1-5-25-18(24)17-12(2)13(3)23(14(17)4)10-15-6-8-16(9-7-15)26-11-19(20,21)22/h6-9H,5,10-11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ARVACHCCAPNBHI-UHFFFAOYSA-N--FRCTXDJMSXEOCS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AUKYSNIUOI-FRCTXDJMSX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HBZIDIGANBHZTGAKV-NUHFFFADPSCTJSA" | "28A14062380CEE56" | "NCC1=CC=C(C=C1)OCC(F)(F)F" | ENAMINE2019Q4 | "EN300-27219" | "InChI=1S/C9H10F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,5-6,13H2" | "InChIKey=ARVACHCCAPNBHI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27219" | "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 | 793 |
"783297A45FB00876_B73AF5ED1B3532ED_1031_UN" | "783297A45FB00876" | "[N]2(CC1=CC=C(C=C1)OCC(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C20H22F3NO3" | 381.3939 | 7 | 0 | 6 | 40.46 | 0.45 | 505.1906 | 0.6895 | 0.5 | 0 0 | 6 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C20H22F3NO3/c1-3-26-19(25)18-13(2)24(17-6-4-5-16(17)18)11-14-7-9-15(10-8-14)27-12-20(21,22)23/h7-10H,3-6,11-12H2,1-2H3" | "InChIKey=ZRNPKQCSESFMTO-UHFFFAOYSA-N" | "783297A45FB00876" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.874 | 4.412 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "8EBFB54B48AA4402" | "[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][C:11]([F:12])([F:13])[F:14].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[N:1]2([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][C:11]([F:12])([F:13])[F:14])[C:35]3=[C:31]([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!C9H10F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,5-6,13H2<>C20H22F3NO3/c1-3-26-19(25)18-13(2)24(17-6-4-5-16(17)18)11-14-7-9-15(10-8-14)27-12-20(21,22)23/h7-10H,3-6,11-12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ARVACHCCAPNBHI-UHFFFAOYSA-N--ZRNPKQCSESFMTO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FKNOLRPWLD-ZRNPKQCSES-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VDPSRMGCVCCSLRWTZ-NUHFFFADPSCTJSA" | "28A14062380CEE56" | "NCC1=CC=C(C=C1)OCC(F)(F)F" | ENAMINE2019Q4 | "EN300-27219" | "InChI=1S/C9H10F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,5-6,13H2" | "InChIKey=ARVACHCCAPNBHI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-27219" | "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 | 794 |
"4E3FF61B07E49AFA_9F1630159F248C81_1031_UN" | "4E3FF61B07E49AFA" | "[N]2(CCC1=CC=NC=C1)C(=C(C(=C2C)C(OCC)=O)C)C" | "C17H22N2O2" | 286.373 | 6 | 0 | 3 | 44.12 | 0.4118 | 341.6818 | 0.8046 | 0 | 1 0 | 3 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)11-8-15-6-9-18-10-7-15/h6-7,9-10H,5,8,11H2,1-4H3" | "InChIKey=DXXVWGJWAIMAFQ-UHFFFAOYSA-N" | "4E3FF61B07E49AFA" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.632 | 2.39 | 35 | "ester 35" | "06D3B84721DB72E9" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[N:7][CH:8]=[CH:9]1.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[N:7][CH:8]=[CH:9]1)[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]" | 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!C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2<>C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)11-8-15-6-9-18-10-7-15/h6-7,9-10H,5,8,11H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IDLHTECVNDEOIY-UHFFFAOYSA-N--DXXVWGJWAIMAFQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XCCBHWKVVC-DXXVWGJWAI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SPJCWGKVSYNWKJXLZ-NUHFFFADPSCTJSA" | "46D9C5584665A3A6" | "NCCC1=CC=NC=C1" | ENAMINE2019Q4 | "EN300-50402" | "InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2" | "InChIKey=IDLHTECVNDEOIY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-50402" | "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 | 795 |
"4E6A6284FC1624F5_D94270D7655C7F1D_1031_UN" | "4E6A6284FC1624F5" | "[N]2(CCC1=CC=NC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3" | "C18H22N2O2" | 298.384 | 6 | 0 | 3 | 44.12 | 0.4444 | 381.2834 | 0.8076 | 0 | 1 0 | 3 | 22 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-6-4-5-15(16)17)12-9-14-7-10-19-11-8-14/h7-8,10-11H,3-6,9,12H2,1-2H3" | "InChIKey=DHHPNBOJHPGRHJ-UHFFFAOYSA-N" | "4E6A6284FC1624F5" | 0 | 1 | 0 | "" | "0 0 0 0 0 0" | 2.44 | 2.43 | 35 | "ester 35" | "8B2D6BBD3AE06DEF" | "[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[N:7][CH:8]=[CH:9]1.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[N:1]2([CH2:2][CH2:3][C:4]1=[CH:5][CH:6]=[N:7][CH:8]=[CH:9]1)[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:... | 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!C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2<>C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-6-4-5-15(16)17)12-9-14-7-10-19-11-8-14/h7-8,10-11H,3-6,9,12H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IDLHTECVNDEOIY-UHFFFAOYSA-N--DHHPNBOJHPGRHJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YDUDPNWZNW-DHHPNBOJHP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NAWBGHLGYWMIGEKWC-NUHFFFADPSCTJSA" | "46D9C5584665A3A6" | "NCCC1=CC=NC=C1" | ENAMINE2019Q4 | "EN300-50402" | "InChI=1S/C7H10N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1,4,8H2" | "InChIKey=IDLHTECVNDEOIY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-50402" | "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 | 796 |
"8413F1A834D09312_D1CD9B277256C252_1031_UN" | "8413F1A834D09312" | "COC1=CC=C(C=C1)C2=NC(=CO2)CC[N]3C(=C(C(=C3C)C(OCC)=O)C)C" | "C22H26N2O4" | 382.4584 | 8 | 0 | 5 | 66.49 | 0.3636 | 508.7652 | 0.6154 | 0.3333 | 1 0 | 5 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C22H26N2O4/c1-6-27-22(25)20-14(2)15(3)24(16(20)4)12-11-18-13-28-21(23-18)17-7-9-19(26-5)10-8-17/h7-10,13H,6,11-12H2,1-5H3" | "InChIKey=XSSKZVKWZQLWGF-UHFFFAOYSA-N" | "8413F1A834D09312" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.906 | null | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "B3D4F0EE37EFC8ED" | "[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[N:10][C:11](=[CH:12][O:13]2)[CH2:14][CH2:15][NH2:16].[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][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[N:10][C:11](=[CH:12][O:13]2)[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!C12H14N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6-7,13H2,1H3<>C22H26N2O4/c1-6-27-22(25)20-14(2)15(3)24(16(20)4)12-11-18-13-28-21(23-18)17-7-9-19(26-5)10-8-17/h7-10,13H,6,11-12H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WDZAPDWVDUZWOV-UHFFFAOYSA-N--XSSKZVKWZQLWGF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-NTLRRNSBNH-XSSKZVKWZQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BHKBFDBIPAWLGNIYO-NUHFFFADPSCTJSA" | "08026E6AAB17ED75" | "COC1=CC=C(C=C1)C2=NC(=CO2)CCN" | ENAMINE2019Q4 | "EN300-29631" | "InChI=1S/C12H14N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6-7,13H2,1H3" | "InChIKey=WDZAPDWVDUZWOV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29631" | "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 | 797 |
"C8635C9692491EB7_9799DBE5882E31CE_1031_UN" | "C8635C9692491EB7" | "COC1=CC=C(C=C1)C2=NC(=CO2)CC[N]3C4=C(C(=C3C)C(OCC)=O)CCC4" | "C23H26N2O4" | 394.4694 | 8 | 0 | 5 | 66.49 | 0.3913 | 550.9959 | 0.6059 | 0.3333 | 1 0 | 5 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H26N2O4/c1-4-28-23(26)21-15(2)25(20-7-5-6-19(20)21)13-12-17-14-29-22(24-17)16-8-10-18(27-3)11-9-16/h8-11,14H,4-7,12-13H2,1-3H3" | "InChIKey=ICJIKIMOCRDONP-UHFFFAOYSA-N" | "C8635C9692491EB7" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 3.714 | null | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "0EBEC59159781940" | "[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[N:10][C:11](=[CH:12][O:13]2)[CH2:14][CH2:15][NH2:16].[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][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[N:10][C:11](=[CH:12][O:13]2)[CH2:14][... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H14N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6-7,13H2,1H3<>C23H26N2O4/c1-4-28-23(26)21-15(2)25(20-7-5-6-19(20)21)13-12-17-14-29-22(24-17)16-8-10-18(27-3)11-9-16/h8-11,14H,4-7,12-13H2,1-3H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WDZAPDWVDUZWOV-UHFFFAOYSA-N--ICJIKIMOCRDONP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OHFNAQOOGX-ICJIKIMOCR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PWHQWPIWTFVXIFCES-NUHFFFADPSCTJSA" | "08026E6AAB17ED75" | "COC1=CC=C(C=C1)C2=NC(=CO2)CCN" | ENAMINE2019Q4 | "EN300-29631" | "InChI=1S/C12H14N2O2/c1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h2-5,8H,6-7,13H2,1H3" | "InChIKey=WDZAPDWVDUZWOV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-29631" | "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 | 798 |
"A687A6DF3E7B4D30_47F4E234B9FA2EF0_1031_UN" | "A687A6DF3E7B4D30" | "[N]3(C1=NN=C(S1)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C18H19N3O2S" | 341.427 | 5 | 0 | 5 | 85.25 | 0.2778 | 443.9798 | 0.6448 | 0.3333 | 2 0 | 5 | 24 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C18H19N3O2S/c1-5-23-17(22)15-11(2)12(3)21(13(15)4)18-20-19-16(24-18)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3" | "InChIKey=WXQXMVOUPYGQGC-UHFFFAOYSA-N" | "A687A6DF3E7B4D30" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.769 | null | 85 | "plus 50 ester 35" | "15F75F158A196923" | "[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:28](=[C:26]([C:25](=[C:31]3[CH3:33])[C:23]([O:22][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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)<>C18H19N3O2S/c1-5-23-17(22)15-11(2)12(3)21(13(15)4)18-20-19-16(24-18)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UHZHEOAEJRHUBW-UHFFFAOYSA-N--WXQXMVOUPYGQGC-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HCFPMOHVZS-WXQXMVOUPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RXGMMVASIKPOQJMSH-NUHFFFADPSCTJSA" | "9E3B177960BB01D7" | "NC1=NN=C(S1)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-13036" | "InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)" | "InChIKey=UHZHEOAEJRHUBW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13036" | "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 | 799 |
"2AA1068B8F6F3E66_01A0A2F64382DD6C_1031_UN" | "2AA1068B8F6F3E66" | "[N]3(C1=NN=C(S1)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C19H19N3O2S" | 353.438 | 5 | 0 | 5 | 85.25 | 0.3158 | 485.2897 | 0.6448 | 0.3333 | 2 0 | 5 | 25 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C19H19N3O2S/c1-3-24-18(23)16-12(2)22(15-11-7-10-14(15)16)19-21-20-17(25-19)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3" | "InChIKey=HZPHAIDPZKWQME-UHFFFAOYSA-N" | "2AA1068B8F6F3E66" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.577 | null | 85 | "plus 50 ester 35" | "A9C55FC2BAB94342" | "[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]3[CH2:27][CH2:28][CH2:29][C:30]3=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:30]4=[C:26]([C:25](=[C:32]3[CH3:34])[C:23]([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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)<>C19H19N3O2S/c1-3-24-18(23)16-12(2)22(15-11-7-10-14(15)16)19-21-20-17(25-19)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UHZHEOAEJRHUBW-UHFFFAOYSA-N--HZPHAIDPZKWQME-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FMAIJBIUON-HZPHAIDPZK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=JJDWRUYWWOZMTEXNF-NUHFFFADPSCTJSA" | "9E3B177960BB01D7" | "NC1=NN=C(S1)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-13036" | "InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)" | "InChIKey=UHZHEOAEJRHUBW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-13036" | "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 | 800 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.