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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"93AC40FB140D3D3C_45272E763375C008_1031_UN" | "93AC40FB140D3D3C" | "COC1=C(C=CC(=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)OCC(=O)N(C)C" | "C22H30N2O5" | 402.4894 | 9 | 0 | 5 | 70 | 0.4545 | 555.3207 | 0.636 | 0.5 | 0 0 | 5 | 29 | "0 0 0 0 0 0" | 2 | 2 | 2 | 2 | 0 | "InChI=1S/C22H30N2O5/c1-8-28-22(26)21-14(2)15(3)24(16(21)4)12-17-9-10-18(19(11-17)27-7)29-13-20(25)23(5)6/h9-11H,8,12-13H2,1-7H3" | "InChIKey=UZSNROKZKCHLDL-UHFFFAOYSA-N" | "93AC40FB140D3D3C" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.602 | 2.825 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "C4FF5F0036DF74E1" | "[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][NH2:10])[O:11][CH2:12][C:13](=[O:14])[N:15]([CH3:16])[CH3:17].[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]([CH3:43])[C:44]([CH3:46])=O)[C:47]([CH3:49])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][N:10]2[C:44](=[C:42]([C:41](=[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!C12H18N2O3/c1-14(2)12(15)8-17-10-5-4-9(7-13)6-11(10)16-3/h4-6H,7-8,13H2,1-3H3<>C22H30N2O5/c1-8-28-22(26)21-14(2)15(3)24(16(21)4)12-17-9-10-18(19(11-17)27-7)29-13-20(25)23(5)6/h9-11H,8,12-13H2,1-7H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AHJQEAMVADACDZ-UHFFFAOYSA-N--UZSNROKZKCHLDL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JFPUXZIGXC-UZSNROKZKC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LNMFBGMBGHAODOORG-NUHFFFADPSCTJSA" | "9CE8DB3BEA34EF2F" | "COC1=C(C=CC(=C1)CN)OCC(=O)N(C)C" | ENAMINE2019Q4 | "EN300-40843" | "InChI=1S/C12H18N2O3/c1-14(2)12(15)8-17-10-5-4-9(7-13)6-11(10)16-3/h4-6H,7-8,13H2,1-3H3" | "InChIKey=AHJQEAMVADACDZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-40843" | "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 | 289 |
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"D185F7B7DFC527EE_C0DB6EE860AFB332_1031_UN" | "D185F7B7DFC527EE" | "[N]4(C2=NC1=C(C=CC=C1)[N]2C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C23H23N3O2" | 373.4536 | 5 | 0 | 3 | 49.05 | 0.2174 | 549.9655 | 0.5557 | 0.5 | 1 0 | 3 | 28 | "0 0 0 0 0 0" | 3 | 4 | 4 | 4 | 0 | "InChI=1S/C23H23N3O2/c1-5-28-22(27)21-15(2)16(3)25(17(21)4)23-24-19-13-9-10-14-20(19)26(23)18-11-7-6-8-12-18/h6-14H,5H2,1-4H3" | "InChIKey=KWRKLRZGKDYKNQ-UHFFFAOYSA-N" | "D185F7B7DFC527EE" | 1 | 3 | 0 | "" | "0 0 0 0 0 0" | 5.239 | 4.966 | 55 | "ester 35 unfavorable_heavy_atom_count 20" | "C7A1030FBE4BF9DF" | "[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[C:11]3=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]3.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]4([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[C:11]3=[CH:12][CH:13]=[CH:14][CH: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!C13H11N3/c14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-9H,(H2,14,15)<>C23H23N3O2/c1-5-28-22(27)21-15(2)16(3)25(17(21)4)23-24-19-13-9-10-14-20(19)26(23)18-11-7-6-8-12-18/h6-14H,5H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LUEQIDSEGWXUMD-UHFFFAOYSA-N--KWRKLRZGKDYKNQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MYYMKPNTPL-KWRKLRZGKD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RDVOHNZYTRUKHIKFG-NUHFFFADPSCTJSA" | "19149BA5B9EE9C15" | "NC2=NC1=C(C=CC=C1)[N]2C3=CC=CC=C3" | ENAMINE2019Q4 | "EN300-43667" | "InChI=1S/C13H11N3/c14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-9H,(H2,14,15)" | "InChIKey=LUEQIDSEGWXUMD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-43667" | "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 | 359 |
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"E84E3555CCB5EF07_51C50957AE7710F0_1031_UN" | "E84E3555CCB5EF07" | "[N]4(CC1(CCCC1)C2=CC3=C(C=C2)OCCO3)C(=C(C(=C4C)C(OCC)=O)C)C" | "C24H31NO4" | 397.5132 | 6 | 0 | 4 | 49.69 | 0.5417 | 575.228 | 0.7049 | 0.5 | 0 0 | 4 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C24H31NO4/c1-5-27-23(26)22-16(2)17(3)25(18(22)4)15-24(10-6-7-11-24)19-8-9-20-21(14-19)29-13-12-28-20/h8-9,14H,5-7,10-13,15H2,1-4H3" | "InChIKey=UQNYASVGRMNHGL-UHFFFAOYSA-N" | "E84E3555CCB5EF07" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.796 | 5.415 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "02B2C7F86E399DFF" | "[NH2:1][CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7]1)[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][CH2:16][O:17]3.[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]4([CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7]1)[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]=[CH:1... | Paal-Knorr Pyrrole Synthesis | 1,031 | 71 | 0 | "" | "" | "" | "" | 1 | 1 | 0 | "RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2<>C24H31NO4/c1-5-27-23(26)22-16(2)17(3)25(18(22)4)15-24(10-6-7-11-24)19-8-9-20-21(14-19)29-13-12-28-20/h8-9,14H,5-7,10-13,15H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ORJRBNBSWBOVBO-UHFFFAOYSA-N--UQNYASVGRMNHGL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-PFWSGHXKIQ-UQNYASVGRM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=LIFJKZQZCHLENMRNL-NUHFFFADPSCTJSA" | "880AFC1A77363FD7" | "NCC1(CCCC1)C2=CC3=C(C=C2)OCCO3" | ENAMINE2019Q4 | "EN300-36535" | "InChI=1S/C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2" | "InChIKey=ORJRBNBSWBOVBO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36535" | "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 | 363 |
"FB72C51539D79912_17914995540FE36C_1031_UN" | "FB72C51539D79912" | "[N]4(CC1(CCCC1)C2=CC3=C(C=C2)OCCO3)C5=C(C(=C4C)C(OCC)=O)CCC5" | "C25H31NO4" | 409.5242 | 6 | 0 | 4 | 49.69 | 0.56 | 618.2699 | 0.6983 | 0.5 | 0 0 | 4 | 30 | "0 0 0 0 0 0" | 3 | 5 | 5 | 2 | 3 | "InChI=1S/C25H31NO4/c1-3-28-24(27)23-17(2)26(20-8-6-7-19(20)23)16-25(11-4-5-12-25)18-9-10-21-22(15-18)30-14-13-29-21/h9-10,15H,3-8,11-14,16H2,1-2H3" | "InChIKey=MJZJDFFCCUGDHN-UHFFFAOYSA-N" | "FB72C51539D79912" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 4.604 | 5.455 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "C2E9877E4F41A290" | "[NH2:1][CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7]1)[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][CH2:16][O:17]3.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]4[CH2:44][CH2:45][CH2:46][C:47]4=O)[C:49]([CH3:51])=O>>[N:1]4([CH2:2][C:3]1([CH2:4][CH2:5][CH2:6][CH2:7]1)[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]... | 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!C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2<>C25H31NO4/c1-3-28-24(27)23-17(2)26(20-8-6-7-19(20)23)16-25(11-4-5-12-25)18-9-10-21-22(15-18)30-14-13-29-21/h9-10,15H,3-8,11-14,16H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ORJRBNBSWBOVBO-UHFFFAOYSA-N--MJZJDFFCCUGDHN-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YKWSHJYQFC-MJZJDFFCCU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=HEOUIEOHFMJNQNSHX-NUHFFFADPSCTJSA" | "880AFC1A77363FD7" | "NCC1(CCCC1)C2=CC3=C(C=C2)OCCO3" | ENAMINE2019Q4 | "EN300-36535" | "InChI=1S/C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2" | "InChIKey=ORJRBNBSWBOVBO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-36535" | "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 | 364 |
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"896981CD69B437FB_297BBC7884F73122_1031_UN" | "896981CD69B437FB" | "[N]3(C2=C1C=CC=CC1=NC(=N2)CC#N)C(=C(C(=C3C)C(OCC)=O)C)C" | "C20H20N4O2" | 348.4036 | 5 | 0 | 5 | 80.8 | 0.3 | 559.2595 | 0.7356 | 0.3333 | 2 0 | 5 | 26 | "0 0 0 0 0 0" | 2 | 3 | 3 | 3 | 0 | "InChI=1S/C20H20N4O2/c1-5-26-20(25)18-12(2)13(3)24(14(18)4)19-15-8-6-7-9-16(15)22-17(23-19)10-11-21/h6-9H,5,10H2,1-4H3" | "InChIKey=IJFQJZVHASGCSA-UHFFFAOYSA-N" | "896981CD69B437FB" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.999 | 2.453 | 192 | "plus 50 ester 35 unfavorable_heavy_atom_count 6.66667 schiff_base 100" | "77517FC4AF3EBDA9" | "[NH2:1][C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][C:13]#[N:14].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]([CH3:30])[C:31]([CH3:33])=O)[C:34]([CH3:36])=O>>[N:1]3([C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][C:13]#[N:14])[C:31](=[C:29]([C:28](=[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!C10H8N4/c11-6-5-9-13-8-4-2-1-3-7(8)10(12)14-9/h1-4H,5H2,(H2,12,13,14)<>C20H20N4O2/c1-5-26-20(25)18-12(2)13(3)24(14(18)4)19-15-8-6-7-9-16(15)22-17(23-19)10-11-21/h6-9H,5,10H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KEPKITZVQRXULY-UHFFFAOYSA-N--IJFQJZVHASGCSA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-YPKMNTGKJP-IJFQJZVHAS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WJFBABXVUNUCQQPDD-NUHFFFADPSCTJSA" | "F0B449355DB61E05" | "NC2=C1C=CC=CC1=NC(=N2)CC#N" | ENAMINE2019Q4 | "EN300-35970" | "InChI=1S/C10H8N4/c11-6-5-9-13-8-4-2-1-3-7(8)10(12)14-9/h1-4H,5H2,(H2,12,13,14)" | "InChIKey=KEPKITZVQRXULY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35970" | "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 | 383 |
"E17F7D7A20BED978_6F2FFCBA7E8FC2BE_1031_UN" | "E17F7D7A20BED978" | "[N]3(C2=C1C=CC=CC1=NC(=N2)CC#N)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C21H20N4O2" | 360.4146 | 5 | 0 | 5 | 80.8 | 0.3333 | 602.2341 | 0.7262 | 0.3333 | 2 0 | 5 | 27 | "0 0 0 0 0 0" | 2 | 4 | 4 | 3 | 1 | "InChI=1S/C21H20N4O2/c1-3-27-21(26)19-13(2)25(17-10-6-8-15(17)19)20-14-7-4-5-9-16(14)23-18(24-20)11-12-22/h4-5,7,9H,3,6,8,10-11H2,1-2H3" | "InChIKey=NUCVWCFVWITJFS-UHFFFAOYSA-N" | "E17F7D7A20BED978" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 2.807 | 2.493 | 198 | "plus 50 ester 35 unfavorable_heavy_atom_count 13.3333 schiff_base 100" | "5BA20C9C7FE4E09C" | "[NH2:1][C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][C:13]#[N:14].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]3[CH2:30][CH2:31][CH2:32][C:33]3=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][C:13]#[N:14])[C:33]4=[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/C10H8N4/c11-6-5-9-13-8-4-2-1-3-7(8)10(12)14-9/h1-4H,5H2,(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<>C21H20N4O2/c1-3-27-21(26)19-13(2)25(17-10-6-8-15(17)19)20-14-7-4-5-9-16(14)23-18(24-20)11-12-22/h4-5,7,9H,3,6,8,10-11H2,1-2H3/d+" | "Long-RInChIKey=SA-FUHFF-KEPKITZVQRXULY-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--NUCVWCFVWITJFS-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OMSQXZBFEZ-NUCVWCFVWI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OSPVZRSWLBMFDZXZW-NUHFFFADPSCTJSA" | "F0B449355DB61E05" | "NC2=C1C=CC=CC1=NC(=N2)CC#N" | ENAMINE2019Q4 | "EN300-35970" | "InChI=1S/C10H8N4/c11-6-5-9-13-8-4-2-1-3-7(8)10(12)14-9/h1-4H,5H2,(H2,12,13,14)" | "InChIKey=KEPKITZVQRXULY-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35970" | "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 | 384 |
"C508F25FE9151BAA_AC13719ECF91BD2D_1031_UN" | "C508F25FE9151BAA" | "[N]3(CC(CN1CCCC1)C(O)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C" | "C24H34N2O3" | 398.5442 | 9 | 1 | 4 | 54.7 | 0.5417 | 516.2552 | 0.6931 | 0.5 | 1 0 | 4 | 29 | "2 0 2 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C24H34N2O3/c1-5-29-24(28)22-17(2)18(3)26(19(22)4)16-21(15-25-13-9-10-14-25)23(27)20-11-7-6-8-12-20/h6-8,11-12,21,23,27H,5,9-10,13-16H2,1-4H3" | "InChIKey=ICZLFFOKWHIEPK-UHFFFAOYSA-N" | "C508F25FE9151BAA" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.711 | 3.558 | 62 | "ester 35 unfavorable_heavy_atom_count 26.6667" | "4C052A423B7714F2" | "[NH2:1][CH2:2][CH:3]([CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1)[CH:10]([OH:11])[C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[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>>[N:1]3([CH2:2][CH:3]([CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1)[CH:10]([OH:11])[C:12]2=[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!C14H22N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11,15H2<>C24H34N2O3/c1-5-29-24(28)22-17(2)18(3)26(19(22)4)16-21(15-25-13-9-10-14-25)23(27)20-11-7-6-8-12-20/h6-8,11-12,21,23,27H,5,9-10,13-16H2,1-4H3/d+" | "Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UZWVWBHOYQMCCA-UHFFFAOYSA-N--ICZLFFOKWHIEPK-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AWQPUXIQXY-ICZLFFOKWH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OUOOGYWRCRHXMHMRZ-NUHFFFADPSCTJSA" | "75DC84D316D0920A" | "NCC(CN1CCCC1)C(O)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-35968" | "InChI=1S/C14H22N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11,15H2" | "InChIKey=UZWVWBHOYQMCCA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35968" | "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 | 385 |
"F32909D0900803E5_EA47315C35E94EB1_1031_UN" | "F32909D0900803E5" | "[N]3(CC(CN1CCCC1)C(O)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4" | "C25H34N2O3" | 410.5552 | 9 | 1 | 4 | 54.7 | 0.56 | 558.597 | 0.6803 | 0.5 | 1 0 | 4 | 30 | "2 0 2 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C25H34N2O3/c1-3-30-25(29)23-18(2)27(22-13-9-12-21(22)23)17-20(16-26-14-7-8-15-26)24(28)19-10-5-4-6-11-19/h4-6,10-11,20,24,28H,3,7-9,12-17H2,1-2H3" | "InChIKey=LIVOTNAFMMCQLW-UHFFFAOYSA-N" | "F32909D0900803E5" | 0 | 4 | 0 | "" | "0 0 0 0 0 0" | 3.519 | 3.598 | 68 | "ester 35 unfavorable_heavy_atom_count 33.3333" | "182A45FA2BF292F4" | "[NH2:1][CH2:2][CH:3]([CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1)[CH:10]([OH:11])[C:12]2=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]2.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]3[CH2:47][CH2:48][CH2:49][C:50]3=O)[C:52]([CH3:54])=O>>[N:1]3([CH2:2][CH:3]([CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1)[CH:10]([OH:11])[C:12... | 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!C14H22N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11,15H2<>C25H34N2O3/c1-3-30-25(29)23-18(2)27(22-13-9-12-21(22)23)17-20(16-26-14-7-8-15-26)24(28)19-10-5-4-6-11-19/h4-6,10-11,20,24,28H,3,7-9,12-17H2,1-2H... | "Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UZWVWBHOYQMCCA-UHFFFAOYSA-N--LIVOTNAFMMCQLW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XDAXFZDZFS-LIVOTNAFMM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GRGIGSPIPPWOBHSEM-NUHFFFADPSCTJSA" | "75DC84D316D0920A" | "NCC(CN1CCCC1)C(O)C2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-35968" | "InChI=1S/C14H22N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11,15H2" | "InChIKey=UZWVWBHOYQMCCA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-35968" | "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 | 386 |
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