product_name stringlengths 43 43 | product_hashisy stringlengths 18 18 | product_smiles stringlengths 16 158 | formula stringlengths 7 20 | weight float64 96.1 933 | rotbonds int64 0 22 | h_donors int64 0 8 | h_acceptors int64 0 17 | e_tpsa float64 0 297 | fsp3 float64 0 0.93 | complexity float64 54 1.74k | product_qed_score float64 0.05 0.94 ⌀ | benzenoid_index float64 0 1 | charged_group_counts stringclasses 37
values | hydrogen_bond_center_count int64 0 17 | heavy_atoms int64 7 63 | stereo_count stringclasses 59
values | ring_system_count int64 1 6 | e_nesssr int64 1 13 | e_nsssr int64 1 11 | product_aroring_count int64 0 8 | product_aliring_count int64 0 12 | stdinchi stringlengths 2 347 | stdinchikey stringlengths 2 38 | product_stereo_tauto_hash stringlengths 18 18 | ro5_violations float64 0 4 ⌀ | ro3_violations float64 0 6 ⌀ | pains_filter_match_count int64 0 3 | pains_filter_match_name stringclasses 30
values | genotoxic_alerts stringclasses 29
values | xlogp2 float64 -7.49 14.2 ⌀ | xlogp float64 -6.48 13.3 ⌀ | bw_demerit_score int64 0 2.05k | bw_demerit_components stringlengths 2 287 | reaction_hashisy stringlengths 18 18 | reaction_smiles stringlengths 95 979 | transform_name stringclasses 12
values | transform_id int64 1.03k 2.88k | lhasa_score int64 24 81 | min_delta int64 0 0 | lhasa_scoring_history stringlengths 2 789 | lhasa_reaction_conditions stringclasses 9
values | lhasa_reaction_actual_conditions stringclasses 7
values | lhasa_reaction_warnings stringclasses 1
value | reaction_delta_ring_count int64 0 2 | reaction_delta_aroring_count int64 -1 1 | reaction_delta_aliring_count int64 0 3 | rinchi stringlengths 104 695 | rinchikey_long stringlengths 110 110 | rinchikey_short stringlengths 81 81 | rinchikey_web stringlengths 49 49 | r1_hashisy stringlengths 18 18 | r1_smiles stringlengths 5 106 | r1_bbsource stringclasses 1
value | r1_ident stringlengths 13 15 | r1_inchi stringlengths 30 227 | r1_inchikey stringlengths 38 38 | r1_protection_required int64 0 1 | r1_protected int64 0 1 | r1_url stringlengths 42 44 | r2_hashisy stringlengths 18 18 | r2_smiles stringlengths 6 66 | r2_bbsource stringclasses 2
values | r2_ident stringlengths 13 15 | r2_inchi stringlengths 31 154 | r2_inchikey stringlengths 38 38 | r2_protection_required int64 0 1 | r2_protected int64 0 1 | r2_url stringlengths 42 44 | fmt_chunkid int64 1 12k | score_class stringclasses 1
value | record_number int64 1 9.47k |
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"C8B82E5034D9F85B_1F2D2C90B411F55E_1031_UN" | "C8B82E5034D9F85B" | "COC1=C(C=CC(=C1)C=C2C(N(C(S2)=O)CC[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)=O)O[S](=O)(=O)C5=C(C=CC(=C5)C)C" | "C32H34N2O8S2" | 638.7492 | 11 | 0 | 9 | 154.89 | 0.3438 | 1,218.9888 | 0.1503 | 0.6667 | 0 0 | 9 | 44 | "0 0 0 1 0 1" | 4 | 5 | 5 | 3 | 2 | "InChI=1S/C32H34N2O8S2/c1-6-41-31(36)29-21(4)33(24-9-7-8-23(24)29)14-15-34-30(35)27(43-32(34)37)18-22-12-13-25(26(17-22)40-5)42-44(38,39)28-16-19(2)10-11-20(28)3/h10-13,16-18H,6-9,14-15H2,1-5H3/b27-18-" | "InChIKey=RYZVOIZSBDPAEH-IMRQLAEWSA-N" | "C8B82E5034D9F85B" | 1 | 5 | 0 | "" | "0 1 0 0 0 0" | 4.462 | 5.375 | 622 | "too_many_atoms 100 thioester 100 thioester_cyclic 60 ester 35 unfavorable_heavy_atom_count 126.667 too_many_sulfonate 100 sulfonyl_ester 100" | "1CBAE061BB440BD1" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH:9]=[C:10]2[C:11]([N:12]([C:13]([S:14]2)=[O:15])[CH2:16][CH2:17][NH2:18])=[O:19])[O:20][S:21](=[O:22])(=[O:23])[C:24]3=[C:25]([CH:26]=[CH:27][C:28](=[CH:29]3)[CH3:30])[CH3:31].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH:59]([CH:60]4[CH2:61][CH2:62][CH2:63][C:64]4=O)... | 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!C21H22N2O6S2/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18/h4-7,10-12H,8-9,22H2,1-3H3<>C32H34N2O8S2/c1-6-41-31(36)29-21(4)33(24-9-7-8-23(24)29)14-15-34-30(35)27(43-32(34)37)18-22-12-13-25(2... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XTFLFSBYKYFWNZ-UHFFFAOYSA-N--RYZVOIZSBDPAEH-IMRQLAEWSA-N" | "Short-RInChIKey=SA-FUHFF-METAQBRWNZ-RYZVOIZSBD-UHFFFADPSC-NUHFF-NOGSY-NUHFF-ZZZ" | "Web-RInChIKey=UUZUQRJCYJJGSSBRB-NOGSYUCNHBCEJSA" | "80B6991F972829E5" | "COC1=C(C=CC(=C1)C=C2C(N(C(S2)=O)CCN)=O)O[S](=O)(=O)C3=C(C=CC(=C3)C)C" | ENAMINE2019Q4 | "EN300-05411" | "InChI=1S/C21H22N2O6S2/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18/h4-7,10-12H,8-9,22H2,1-3H3" | "InChIKey=XTFLFSBYKYFWNZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-05411" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 2 | plus | 12 |
"698B60577D096AB6_BABBA6E5A99D47AB_1031_UN" | "698B60577D096AB6" | "[N]3(CC1(CCCCC1)N2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C22H36N2O2" | 360.5386 | 6 | 0 | 3 | 34.47 | 0.7727 | 468.7627 | 0.7474 | 0 | 1 0 | 3 | 26 | "0 0 0 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C22H36N2O2/c1-5-26-21(25)20-17(2)18(3)24(19(20)4)16-22(12-8-6-9-13-22)23-14-10-7-11-15-23/h5-16H2,1-4H3" | "InChIKey=UDNKCMDXDXFEHN-UHFFFAOYSA-N" | "698B60577D096AB6" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.555 | 4.602 | 42 | "ester 35 unfavorable_heavy_atom_count 6.66667" | "D35ACC96A71F258F" | "[NH2:1][CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[N:1]3([CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[C:47]... | 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!C12H24N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-11,13H2<>C22H36N2O2/c1-5-26-21(25)20-17(2)18(3)24(19(20)4)16-22(12-8-6-9-13-22)23-14-10-7-11-15-23/h5-16H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OHGRMGNDTSKKJV-UHFFFAOYSA-N--UDNKCMDXDXFEHN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XFSQMKRWOO-UDNKCMDXDX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WXVQSCRJJDKEMZNMT-NUHFFFADPSCTJSA" | "637453A870DC688C" | "NCC1(CCCCC1)N2CCCCC2" | ENAMINE2019Q4 | "EN300-07193" | "InChI=1S/C12H24N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-11,13H2" | "InChIKey=OHGRMGNDTSKKJV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-07193" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 2 | plus | 13 |
"885738C5C38A4EE4_FCEFE62753E5B437_1031_UN" | "885738C5C38A4EE4" | "[N]3(CC1(CCCCC1)N2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C23H36N2O2" | 372.5496 | 6 | 0 | 3 | 34.47 | 0.7826 | 510.5077 | 0.7426 | 0 | 1 0 | 3 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 1 | 3 | "InChI=1S/C23H36N2O2/c1-3-27-22(26)21-18(2)25(20-12-10-11-19(20)21)17-23(13-6-4-7-14-23)24-15-8-5-9-16-24/h3-17H2,1-2H3" | "InChIKey=PNXBNVIUPFHMQT-UHFFFAOYSA-N" | "885738C5C38A4EE4" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 4.363 | 4.642 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "D8832F59A9E253FD" | "[NH2:1][CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]3[CH2:46][CH2:47][CH2:48][C:49]3=O)[C:51]([CH3:53])=O>>[N:1]3([CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]1)[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]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!C12H24N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-11,13H2<>C23H36N2O2/c1-3-27-22(26)21-18(2)25(20-12-10-11-19(20)21)17-23(13-6-4-7-14-23)24-15-8-5-9-16-24/h3-17H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OHGRMGNDTSKKJV-UHFFFAOYSA-N--PNXBNVIUPFHMQT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OIMZCPLAKI-PNXBNVIUPF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ILTKZLGYMCAHRKIIV-NUHFFFADPSCTJSA" | "637453A870DC688C" | "NCC1(CCCCC1)N2CCCCC2" | ENAMINE2019Q4 | "EN300-07193" | "InChI=1S/C12H24N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-11,13H2" | "InChIKey=OHGRMGNDTSKKJV-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-07193" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 2 | plus | 14 |
"BD79C98F1F92DEC3_613E678C95B5EF13_1031_UN" | "BD79C98F1F92DEC3" | "[N]3(C1=CC(=N[NH]1)C2=CC(=CC=C2)[N](=O)=O)C(=C(C(=C3C)C(OCC)=O)C)C" | "C19H20N4O4" | 368.3914 | 5 | 1 | 5 | 105.73 | 0.2632 | 597.0073 | 0.7551 | 0.3333 | 1 0 | 6 | 27 | "0 0 0 0 0 0" | 3 | 3 | 3 | 3 | 0 | "InChI=1S/C19H20N4O4/c1-5-27-19(24)18-11(2)12(3)22(13(18)4)17-10-16(20-21-17)14-7-6-8-15(9-14)23(25)26/h6-10H,5H2,1-4H3,(H,20,21)" | "InChIKey=GRKHENWZWLYGPI-UHFFFAOYSA-N" | "BD79C98F1F92DEC3" | 0 | 5 | 0 | "" | "0 0 0 0 0 0" | 4.594 | 4.298 | 308 | "abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 13.3333 nitro 60" | "379BE9255520A52B" | "[NH2:1][C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[N:14](=[O:15])=[O:16].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[N:14](=[O:15])=[O:16])[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!C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)<>C19H20N4O4/c1-5-27-19(24)18-11(2)12(3)22(13(18)4)17-10-16(20-21-17)14-7-6-8-15(9-14)23(25)26/h6-10H,5H2,1-4H3,(H,20,21)/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-TWOZXWGNMBEDKH-UHFFFAOYSA-N--GRKHENWZWLYGPI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YFWVUQHDEM-GRKHENWZWL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=VXOYBLAHXSNQKVGSD-NUHFFFADPSCTJSA" | "B8F192C14CF4C034" | "NC1=CC(=N[NH]1)C2=CC(=CC=C2)[N](=O)=O" | ENAMINE2019Q4 | "EN300-08890" | "InChI=1S/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)" | "InChIKey=TWOZXWGNMBEDKH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-08890" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 2 | plus | 15 |
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"B2C4E2D0826E5380_D3C6A0E26BF9B834_1031_UN" | "B2C4E2D0826E5380" | "[N]3(CCNC1=NN=N[N]1C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C20H24N6O2" | 380.4486 | 8 | 1 | 6 | 86.86 | 0.4 | 528.8253 | 0.678 | 0.3333 | 4 0 | 6 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C20H24N6O2/c1-3-28-19(27)18-14(2)25(17-11-7-10-16(17)18)13-12-21-20-22-23-24-26(20)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,22,24)" | "InChIKey=RVCPNXXBAIDYJW-UHFFFAOYSA-N" | "B2C4E2D0826E5380" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.334 | 1.99 | 205 | "plus 150 ester 35 unfavorable_heavy_atom_count 20" | "6C9ECA86DE4A3E68" | "[NH2:1][CH2:2][CH2:3][NH:4][C:5]1=[N:6][N:7]=[N:8][N:9]1[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[N:1]3([CH2:2][CH2:3][NH:4][C:5]1=[N:6][N:7]=[N:8][N:9]1[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]2)[C:38]... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H12N6/c10-6-7-11-9-12-13-14-15(9)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12,14)<>C20H24N6O2/c1-3-28-19(27)18-14(2)25(17-11-7-10-16(17)18)13-12-21-20-22-23-24-26(20)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,22,24)/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YDCPFZDUCWHBKR-UHFFFAOYSA-N--RVCPNXXBAIDYJW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ASQRPNPHWH-RVCPNXXBAI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PLJOMEQXTVQEGJDUG-NUHFFFADPSCTJSA" | "4C5D156D48C0648F" | "NCCNC1=NN=N[N]1C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-33757" | "InChI=1S/C9H12N6/c10-6-7-11-9-12-13-14-15(9)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12,14)" | "InChIKey=YDCPFZDUCWHBKR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-33757" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 2 | plus | 54 |
"ABBC004F96FAAF0F_774FE933F3640744_1031_UN" | "ABBC004F96FAAF0F" | "[N]3(C2=NC1=C(C=CC(=C1)Br)O2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C17H17BrN2O3" | 377.2369 | 4 | 0 | 4 | 57.26 | 0.2941 | 449.5544 | 0.7162 | 0.3333 | 1 0 | 4 | 23 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C17H17BrN2O3/c1-5-22-16(21)15-9(2)10(3)20(11(15)4)17-19-13-8-12(18)6-7-14(13)23-17/h6-8H,5H2,1-4H3" | "InChIKey=QMDCKFWWGTVIIU-UHFFFAOYSA-N" | "ABBC004F96FAAF0F" | 0 | null | 0 | "" | "0 0 0 0 0 0" | 4.057 | null | 69 | "ester 35 bromine 34" | "406FD359BD22B2B7" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[Br:10])[O:11]2.[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]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[Br:10])[O:11]2)[C:25](=[C:23]([C:22](=[C:28]3[CH3:30])[C:20]([O:19][CH2:18][CH3:1... | 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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H5BrN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)<>C17H17BrN2O3/c1-5-22-16(21)15-9(2)10(3)20(11(15)4)17-19-13-8-12(18)6-7-14(13)23-17/h6-8H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HMRSJGDFTOUVBW-UHFFFAOYSA-N--QMDCKFWWGTVIIU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AZSACJXLFB-QMDCKFWWGT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FLAALJRTBNSDOGGQN-NUHFFFADPSCTJSA" | "AE801C7E2A252863" | "NC2=NC1=C(C=CC(=C1)Br)O2" | ENAMINE2019Q4 | "EN300-35553" | "InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)" | "InChIKey=HMRSJGDFTOUVBW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35553" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 2 | plus | 55 |
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"A6D8BACD161417BE_2A061F6A79857F7E_1031_UN" | "A6D8BACD161417BE" | "CC[N]1C=NN=C1C[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | "C15H22N4O2" | 290.3644 | 6 | 0 | 4 | 61.94 | 0.5333 | 365.5828 | 0.8037 | 0 | 2 0 | 4 | 21 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C15H22N4O2/c1-6-18-9-16-17-13(18)8-19-11(4)10(3)14(12(19)5)15(20)21-7-2/h9H,6-8H2,1-5H3" | "InChIKey=KGIFSKTZLSWGES-UHFFFAOYSA-N" | "A6D8BACD161417BE" | 0 | 3 | 0 | "" | "0 0 0 0 0 0" | 3.49 | 2.676 | 85 | "plus 50 ester 35" | "CF6ED5E0AB5AA005" | "[CH3:1][CH2:2][N:3]1[CH:4]=[N:5][N:6]=[C:7]1[CH2:8][NH2:9].[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>>[CH3:1][CH2:2][N:3]1[CH:4]=[N:5][N:6]=[C:7]1[CH2:8][N:9]2[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!C5H10N4/c1-2-9-4-7-8-5(9)3-6/h4H,2-3,6H2,1H3<>C15H22N4O2/c1-6-18-9-16-17-13(18)8-19-11(4)10(3)14(12(19)5)15(20)21-7-2/h9H,6-8H2,1-5H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OTANTFOQCVGSJL-UHFFFAOYSA-N--KGIFSKTZLSWGES-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IITUZKCSHW-KGIFSKTZLS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CEZLEHFOUNEABLBZG-NUHFFFADPSCTJSA" | "F3C9EA27A0C45059" | "CC[N]1C=NN=C1CN" | ENAMINE2019Q4 | "EN300-41289" | "InChI=1S/C5H10N4/c1-2-9-4-7-8-5(9)3-6/h4H,2-3,6H2,1H3" | "InChIKey=OTANTFOQCVGSJL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-41289" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 2 | plus | 57 |
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"C525525A53737866_8BE1C1AD1026DADA_1031_UN" | "C525525A53737866" | "CC1(OC2=C(C1)C=CC=C2OCC[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C" | "C22H29NO4" | 371.4754 | 7 | 0 | 4 | 49.69 | 0.5 | 522.4422 | 0.7196 | 0.5 | 0 0 | 4 | 27 | "0 0 0 0 0 0" | 2 | 3 | 3 | 2 | 1 | "InChI=1S/C22H29NO4/c1-7-25-21(24)19-14(2)15(3)23(16(19)4)11-12-26-18-10-8-9-17-13-22(5,6)27-20(17)18/h8-10H,7,11-13H2,1-6H3" | "InChIKey=ITUOHMIKUIDPGM-UHFFFAOYSA-N" | "C525525A53737866" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.381 | 3.857 | 48 | "ester 35 unfavorable_heavy_atom_count 13.3333" | "0356CA336D80542C" | "[CH3:1][C:2]1([O:3][C:4]2=[C:5]([CH2:6]1)[CH:7]=[CH:8][CH:9]=[C:10]2[O:11][CH2:12][CH2:13][NH2:14])[CH3:15].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[CH3:1][C:2]1([O:3][C:4]2=[C:5]([CH2:6]1)[CH:7]=[CH:8][CH:9]=[C:10]2[O:11][CH2:12][CH2:13][N:14]3[C:41](=[C:39... | 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!C12H17NO2/c1-12(2)8-9-4-3-5-10(11(9)15-12)14-7-6-13/h3-5H,6-8,13H2,1-2H3<>C22H29NO4/c1-7-25-21(24)19-14(2)15(3)23(16(19)4)11-12-26-18-10-8-9-17-13-22(5,6)27-20(17)18/h8-10H,7,11-13H2,1-6H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-SZPVIOGPECKSPN-UHFFFAOYSA-N--ITUOHMIKUIDPGM-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LGQQRRIBTC-ITUOHMIKUI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=SWUPJAVCGMAHHFRRI-NUHFFFADPSCTJSA" | "522E34E0C967F5FD" | "CC1(OC2=C(C1)C=CC=C2OCCN)C" | ENAMINE2019Q4 | "EN300-33312" | "InChI=1S/C12H17NO2/c1-12(2)8-9-4-3-5-10(11(9)15-12)14-7-6-13/h3-5H,6-8,13H2,1-2H3" | "InChIKey=SZPVIOGPECKSPN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-33312" | "D9CFF54DD9412F27" | "CCOC(=O)C(C(C)C(=O)C)C(=O)C" | ENAMINE2019Q4 | "EN300-311626" | "InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3" | "InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-311626" | 2 | plus | 85 |
"C976A09DF06A7D39_CDB5816FEA5E2946_1031_UN" | "C976A09DF06A7D39" | "CC1(OC2=C(C1)C=CC=C2OCC[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C" | "C23H29NO4" | 383.4864 | 7 | 0 | 4 | 49.69 | 0.5217 | 564.8056 | 0.7123 | 0.5 | 0 0 | 4 | 28 | "0 0 0 0 0 0" | 2 | 4 | 4 | 2 | 2 | "InChI=1S/C23H29NO4/c1-5-26-22(25)20-15(2)24(18-10-7-9-17(18)20)12-13-27-19-11-6-8-16-14-23(3,4)28-21(16)19/h6,8,11H,5,7,9-10,12-14H2,1-4H3" | "InChIKey=ALDXZXDMRKKNLZ-UHFFFAOYSA-N" | "C976A09DF06A7D39" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.189 | 3.897 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "BEB180A81515A669" | "[CH3:1][C:2]1([O:3][C:4]2=[C:5]([CH2:6]1)[CH:7]=[CH:8][CH:9]=[C:10]2[O:11][CH2:12][CH2:13][NH2:14])[CH3:15].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[CH3:1][C:2]1([O:3][C:4]2=[C:5]([CH2:6]1)[CH:7]=[CH:8][CH:9]=[C:10]2[O:11][CH2:12][CH2:13][N:14]3[C:43]4... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H17NO2/c1-12(2)8-9-4-3-5-10(11(9)15-12)14-7-6-13/h3-5H,6-8,13H2,1-2H3<>C23H29NO4/c1-5-26-22(25)20-15(2)24(18-10-7-9-17(18)20)12-13-27-19-11-6-8-16-14-23(3,4)28-21(16)19/h6,8,11H,5,7,9-10,12-14H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-SZPVIOGPECKSPN-UHFFFAOYSA-N--ALDXZXDMRKKNLZ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OQMVNCXOOZ-ALDXZXDMRK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LPYBJHAAORVZJQYUY-NUHFFFADPSCTJSA" | "522E34E0C967F5FD" | "CC1(OC2=C(C1)C=CC=C2OCCN)C" | ENAMINE2019Q4 | "EN300-33312" | "InChI=1S/C12H17NO2/c1-12(2)8-9-4-3-5-10(11(9)15-12)14-7-6-13/h3-5H,6-8,13H2,1-2H3" | "InChIKey=SZPVIOGPECKSPN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-33312" | "9F9BB58F2339DCBB" | "CCOC(=O)C(C1CCCC1=O)C(=O)C" | ENAMINE2019Q4 | "EN300-312995" | "InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3" | "InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-312995" | 2 | plus | 86 |
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