Dataset Viewer (First 5GB)
product_name
stringlengths 43
43
| product_hashisy
stringlengths 18
18
| product_smiles
stringlengths 17
137
| formula
stringlengths 8
20
| weight
float64 125
979
| rotbonds
int64 1
29
| h_donors
int64 0
6
| h_acceptors
int64 1
18
| e_tpsa
float64 26.3
271
| fsp3
float64 0
0.97
| complexity
float64 110
1.92k
| product_qed_score
null 0.02
0.94
⌀ | benzenoid_index
float64 0
1
| charged_group_counts
stringclasses 22
values | hydrogen_bond_center_count
int64 2
18
| heavy_atoms
int64 9
69
| stereo_count
stringclasses 127
values | ring_system_count
int64 0
8
| e_nesssr
int64 0
10
| e_nsssr
int64 0
9
| product_aroring_count
int64 0
8
| product_aliring_count
int64 0
8
| stdinchi
stringlengths 54
335
| stdinchikey
stringlengths 38
38
| product_stereo_tauto_hash
stringlengths 18
18
| ro5_violations
null 0
3
⌀ | ro3_violations
null 0
6
⌀ | pains_filter_match_count
int64 0
3
| pains_filter_match_name
stringclasses 28
values | genotoxic_alerts
stringclasses 26
values | xlogp2
null -5.73
12.2
⌀ | xlogp
null -3.77
11.7
⌀ | bw_demerit_score
int64 0
2.34k
| bw_demerit_components
stringlengths 2
227
| reaction_hashisy
stringlengths 18
18
| reaction_smiles
stringlengths 133
1.08k
| transform_name
stringclasses 1
value | transform_id
int64 6.04k
6.04k
| lhasa_score
int64 86
86
| min_delta
int64 0
0
| lhasa_scoring_history
stringclasses 1
value | lhasa_reaction_conditions
stringclasses 3
values | lhasa_reaction_actual_conditions
stringclasses 2
values | lhasa_reaction_warnings
stringclasses 1
value | reaction_delta_ring_count
int64 0
0
| reaction_delta_aroring_count
int64 0
0
| reaction_delta_aliring_count
int64 0
0
| rinchi
stringlengths 125
680
| rinchikey_long
stringlengths 110
110
| rinchikey_short
stringlengths 81
81
| rinchikey_web
stringlengths 49
49
| r1_hashisy
stringclasses 134
values | r1_smiles
stringclasses 134
values | r1_bbsource
stringclasses 1
value | r1_ident
stringclasses 134
values | r1_inchi
stringclasses 134
values | r1_inchikey
stringclasses 134
values | r1_protection_required
int64 0
0
| r1_protected
int64 0
0
| r1_url
stringclasses 134
values | r2_hashisy
stringlengths 18
18
| r2_smiles
stringlengths 9
87
| r2_bbsource
stringclasses 1
value | r2_ident
stringlengths 13
15
| r2_inchi
stringlengths 39
221
| r2_inchikey
stringlengths 38
38
| r2_protection_required
int64 0
0
| r2_protected
int64 0
0
| r2_url
stringlengths 42
44
| fmt_chunkid
int64 5.93k
6.16k
| score_class
stringclasses 1
value | record_number
int64 1
75.3k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"77D592059C73573C_6EAADECA116E1B15_6038_UN" | "77D592059C73573C" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3(CC3)C5=C4C=CC=CC4=NC=C5" | "C26H29BN2O4" | 444.3361 | 5 | 1 | 5 | 69.68 | 0.3846 | 723.8035 | null | 0.6667 | 1 0 | 6 | 33 | "0 0 0 0 0 0" | 4 | 5 | 5 | 3 | 2 | "InChI=1S/C26H29BN2O4/c1-24(2)25(3,4)33-27(32-24)20-11-10-17(31-5)16-22(20)29-23(30)26(13-14-26)19-12-15-28-21-9-7-6-8-18(19)21/h6-12,15-16H,13-14H2,1-5H3,(H,29,30)" | "InChIKey=QLWLEPUSZFCWOQ-UHFFFAOYSA-N" | "77D592059C73573C" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 378 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100 schiff_base 100" | "0203F58253116AD8" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3([CH2:43][CH2:44]3)[C:45]5=[C:46]4[CH:47]=[CH:48][CH:49]=[CH:50][C:51]4=[N:52][CH:53]=[CH:54]5)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3([CH2:43][CH2:44]3)[C:45]5=[C:46]4[CH:47]=[CH:48][CH:49]=[CH:50][C:51]4=[N:52][CH:53]=[CH:54]5" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H11NO2/c15-12(16)13(6-7-13)10-5-8-14-11-4-2-1-3-9(10)11/h1-5,8H,6-7H2,(H,15,16)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C26H29BN2O4/c1-24(2)25(3,4)33-27(32-24)20-11-10-17(31-5)16-22(20)29-23(30)26(13-14-26)19-12-15-28-21-9-7-6-8-18(19)21/h6-12,15-16H,13-14H2,1-5H3,(H,29,30)/d+" | "Long-RInChIKey=SA-FUHFF-DQQJOXMSUIXENC-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--QLWLEPUSZFCWOQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AWMXPJAFOQ-QLWLEPUSZF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QNGMSJBAPVDVRBDDV-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "53E8EE020C425D23" | "OC(=O)C1(CC1)C3=C2C=CC=CC2=NC=C3" | ENAMINE2019Q4 | "EN300-344669" | "InChI=1S/C13H11NO2/c15-12(16)13(6-7-13)10-5-8-14-11-4-2-1-3-9(10)11/h1-5,8H,6-7H2,(H,15,16)" | "InChIKey=DQQJOXMSUIXENC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-344669" | 5,930 | plus | 9,370 |
"60F0708DC4C8B595_C1407D03076F1B17_6038_UN" | "60F0708DC4C8B595" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C3=CC=CC(=C3)OC)(C)C)=O" | "C24H32BNO5" | 425.3305 | 6 | 1 | 5 | 66.02 | 0.4583 | 621.4592 | null | 1 | 0 0 | 6 | 31 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C24H32BNO5/c1-22(2,16-10-9-11-17(14-16)28-7)21(27)26-20-15-18(29-8)12-13-19(20)25-30-23(3,4)24(5,6)31-25/h9-15H,1-8H3,(H,26,27)" | "InChIKey=NNZXYIXOAYUOGJ-UHFFFAOYSA-N" | "60F0708DC4C8B595" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 265 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100" | "014138311DFCE079" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][O:40][C:41]3=[CH:42][C:43](=[CH:44][CH:45]=[CH:46]3)[C:47]([CH3:48])([CH3:49])[C:50](=[O:51])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:50]([C:47]([C:43]3=[CH:44][CH:45]=[CH:46][C:41](=[CH:42]3)[O:40][CH3:39])([CH3:48])[CH3:49])=[O:51]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C11H14O3/c1-11(2,10(12)13)8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,12,13)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C24H32BNO5/c1-22(2,16-10-9-11-17(14-16)28-7)21(27)26-20-15-18(29-8)12-13-19(20)25-30-23(3,4)24(5,6)31-25/h9-15H,1-8H3,(H,26,27)/d+" | "Long-RInChIKey=SA-FUHFF-AJBGTOYTKPVUPX-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--NNZXYIXOAYUOGJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-CGSXHRKRIM-NNZXYIXOAY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ZFLIEWSBZXJEAIPAA-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "FC024DCB1A435D21" | "COC1=CC(=CC=C1)C(C)(C)C(=O)O" | ENAMINE2019Q4 | "EN300-211026" | "InChI=1S/C11H14O3/c1-11(2,10(12)13)8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,12,13)" | "InChIKey=AJBGTOYTKPVUPX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-211026" | 5,930 | plus | 9,371 |
"31914159F2A8421A_8AAE763C555F4985_6038_UN" | "31914159F2A8421A" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C4=CC=C3[NH]N=CC3=C4C)=O" | "C22H26BN3O4" | 407.2751 | 4 | 2 | 5 | 85.47 | 0.3636 | 629.8722 | null | 0.6667 | 1 0 | 7 | 30 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C22H26BN3O4/c1-13-15(8-10-18-16(13)12-24-26-18)20(27)25-19-11-14(28-6)7-9-17(19)23-29-21(2,3)22(4,5)30-23/h7-12H,1-6H3,(H,24,26)(H,25,27)" | "InChIKey=NFOCDCLZOMFKOR-UHFFFAOYSA-N" | "31914159F2A8421A" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 258 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100" | "D319E91F601F9B63" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C:40]4=[C:41]3[CH:42]=[N:43][NH:44][C:46]3=[CH:47][CH:48]=[C:49]4[C:50](=[O:51])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:50]([C:49]4=[CH:48][CH:47]=[C:46]3[NH:44][N:43]=[CH:42][C:41]3=[C:40]4[CH3:39])=[O:51]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H8N2O2/c1-5-6(9(12)13)2-3-8-7(5)4-10-11-8/h2-4H,1H3,(H,10,11)(H,12,13)<>C22H26BN3O4/c1-13-15(8-10-18-16(13)12-24-26-18)20(27)25-19-11-14(28-6)7-9-17(19)23-29-21(2,3)22(4,5)30-23/h7-12H,1-6H3,(H,24,26)(H,25,27)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-VOXKUCDOHLZQPW-UHFFFAOYSA-N--NFOCDCLZOMFKOR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XTISWDHYSQ-NFOCDCLZOM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=OXYQVHYSHFLUNDHDV-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "B7EC46F448730FB3" | "CC2=C1C=N[NH]C1=CC=C2C(=O)O" | ENAMINE2019Q4 | "EN300-365357" | "InChI=1S/C9H8N2O2/c1-5-6(9(12)13)2-3-8-7(5)4-10-11-8/h2-4H,1H3,(H,10,11)(H,12,13)" | "InChIKey=VOXKUCDOHLZQPW-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-365357" | 5,930 | plus | 9,372 |
"5A51620F511F406D_26D823B5537B0E5E_6038_UN" | "5A51620F511F406D" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C)C(C)C(C)(C)C)=O" | "C22H36BNO4" | 389.3407 | 6 | 1 | 4 | 56.79 | 0.6818 | 541.2302 | null | 1 | 0 0 | 5 | 28 | "2 0 2 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C22H36BNO4/c1-14(15(2)20(3,4)5)19(25)24-18-13-16(26-10)11-12-17(18)23-27-21(6,7)22(8,9)28-23/h11-15H,1-10H3,(H,24,25)" | "InChIKey=HKDYELZZGAODOL-UHFFFAOYSA-N" | "5A51620F511F406D" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 245 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100" | "24F5CF57E28B1D09" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][CH:40]([CH:41]([CH3:42])[C:43]([CH3:44])([CH3:45])[CH3:46])[C:47](=[O:48])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:47]([CH:40]([CH3:39])[CH:41]([CH3:42])[C:43]([CH3:44])([CH3:45])[CH3:46])=[O:48]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H18O2/c1-6(8(10)11)7(2)9(3,4)5/h6-7H,1-5H3,(H,10,11)<>C22H36BNO4/c1-14(15(2)20(3,4)5)19(25)24-18-13-16(26-10)11-12-17(18)23-27-21(6,7)22(8,9)28-23/h11-15H,1-10H3,(H,24,25)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-IWQGPFOFKOXBRP-UHFFFAOYSA-N--HKDYELZZGAODOL-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GLRXTELVZN-HKDYELZZGA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=UBQDVLBLJXEILHDTN-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "1B9A137D4E574868" | "CC(C(C)C(C)(C)C)C(=O)O" | ENAMINE2019Q4 | "EN300-365592" | "InChI=1S/C9H18O2/c1-6(8(10)11)7(2)9(3,4)5/h6-7H,1-5H3,(H,10,11)" | "InChIKey=IWQGPFOFKOXBRP-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-365592" | 5,930 | plus | 9,373 |
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"9FF29E150688A2BB_4D0B9CB892B94853_6038_UN" | "9FF29E150688A2BB" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CN3CCCCC(OC)C3=O)=O" | "C22H33BN2O6" | 432.3225 | 6 | 1 | 6 | 86.33 | 0.6364 | 641.9124 | null | 1 | 0 0 | 7 | 31 | "1 0 1 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C22H33BN2O6/c1-21(2)22(3,4)31-23(30-21)16-11-10-15(28-5)13-17(16)24-19(26)14-25-12-8-7-9-18(29-6)20(25)27/h10-11,13,18H,7-9,12,14H2,1-6H3,(H,24,26)" | "InChIKey=KSJSZLGPXRARHI-UHFFFAOYSA-N" | "9FF29E150688A2BB" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 265 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100" | "E5DD41253F501A48" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][O:40][CH:41]3[CH2:42][CH2:43][CH2:44][CH2:45][N:46]([CH2:47][C:48](=[O:49])O)[C:51]3=[O:52]>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:48]([CH2:47][N:46]3[CH2:45][CH2:44][CH2:43][CH2:42][CH:41]([O:40][CH3:39])[C:51]3=[O:52])=[O:49]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H15NO4/c1-14-7-4-2-3-5-10(9(7)13)6-8(11)12/h7H,2-6H2,1H3,(H,11,12)<>C22H33BN2O6/c1-21(2)22(3,4)31-23(30-21)16-11-10-15(28-5)13-17(16)24-19(26)14-25-12-8-7-9-18(29-6)20(25)27/h10-11,13,18H,7-9,12,14H2,1-6H3,(H,24,26)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-ISYSCSBKYZLJOI-UHFFFAOYSA-N--KSJSZLGPXRARHI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GHZTYAFGDP-KSJSZLGPXR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=MSCAIVJZWJNZOUMTB-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "7049AC708F950E65" | "COC1CCCCN(CC(=O)O)C1=O" | ENAMINE2019Q4 | "EN300-259847" | "InChI=1S/C9H15NO4/c1-14-7-4-2-3-5-10(9(7)13)6-8(11)12/h7H,2-6H2,1H3,(H,11,12)" | "InChIKey=ISYSCSBKYZLJOI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-259847" | 5,930 | plus | 9,378 |
"7D0794DD184285D1_23C6A0C736652B16_6038_UN" | "7D0794DD184285D1" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CN4CCCCC(OCC3=CC=CC=C3)C4=O" | "C28H37BN2O6" | 508.4201 | 8 | 1 | 6 | 86.33 | 0.5 | 770.6341 | null | 1 | 0 0 | 7 | 37 | "1 0 1 0 0 0" | 4 | 4 | 4 | 2 | 2 | "InChI=1S/C28H37BN2O6/c1-27(2)28(3,4)37-29(36-27)22-15-14-21(34-5)17-23(22)30-25(32)18-31-16-10-9-13-24(26(31)33)35-19-20-11-7-6-8-12-20/h6-8,11-12,14-15,17,24H,9-10,13,16,18-19H2,1-5H3,(H,30,32)" | "InChIKey=DCOPRNOWJFBBQW-UHFFFAOYSA-N" | "7D0794DD184285D1" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 305 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 80 non_allowed_atom_in_main_fragment 100" | "B39312FA0DC04169" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH2:42][N:43]4[CH2:44][CH2:45][CH2:46][CH2:47][CH:48]([O:49][CH2:50][C:51]3=[CH:52][CH:53]=[CH:54][CH:55]=[CH:56]3)[C:57]4=[O:58])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH2:42][N:43]4[CH2:44][CH2:45][CH2:46][CH2:47][CH:48]([O:49][CH2:50][C:51]3=[CH:52][CH:53]=[CH:54][CH:55]=[CH:56]3)[C:57]4=[O:58]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C15H19NO4/c17-14(18)10-16-9-5-4-8-13(15(16)19)20-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)<>C28H37BN2O6/c1-27(2)28(3,4)37-29(36-27)22-15-14-21(34-5)17-23(22)30-25(32)18-31-16-10-9-13-24(26(31)33)35-19-20-11-7-6-8-12-20/h6-8,11-12,14-15,17,24H,9-10,13,16,18-19H2,1-5H3,(H,30,32)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-PRIYVZNJLLJPJX-UHFFFAOYSA-N--DCOPRNOWJFBBQW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MTUGCYNNDR-DCOPRNOWJF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=CDMLPCYXIASWAFTUC-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "1E84900F2B496D20" | "OC(=O)CN2CCCCC(OCC1=CC=CC=C1)C2=O" | ENAMINE2019Q4 | "EN300-259848" | "InChI=1S/C15H19NO4/c17-14(18)10-16-9-5-4-8-13(15(16)19)20-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)" | "InChIKey=PRIYVZNJLLJPJX-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-259848" | 5,930 | plus | 9,379 |
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"B91DCCFB6AB77E3D_9594C810310FC1F5_6038_UN" | "B91DCCFB6AB77E3D" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C(CC3=CN=CC=C3)C4CCCC4" | "C26H35BN2O4" | 450.3835 | 7 | 1 | 5 | 69.68 | 0.5385 | 650.6773 | null | 0.5 | 1 0 | 6 | 33 | "1 0 1 0 0 0" | 4 | 4 | 4 | 2 | 2 | "InChI=1S/C26H35BN2O4/c1-25(2)26(3,4)33-27(32-25)22-13-12-20(31-5)16-23(22)29-24(30)21(19-10-6-7-11-19)15-18-9-8-14-28-17-18/h8-9,12-14,16-17,19,21H,6-7,10-11,15H2,1-5H3,(H,29,30)" | "InChIKey=CSZPHRONACHIPV-UHFFFAOYSA-N" | "B91DCCFB6AB77E3D" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 278 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100" | "CF5EA3CDC8C27B1E" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH:42]([CH2:43][C:44]3=[CH:45][N:46]=[CH:47][CH:48]=[CH:49]3)[CH:50]4[CH2:51][CH2:52][CH2:53][CH2:54]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH:42]([CH2:43][C:44]3=[CH:45][N:46]=[CH:47][CH:48]=[CH:49]3)[CH:50]4[CH2:51][CH2:52][CH2:53][CH2:54]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H17NO2/c15-13(16)12(11-5-1-2-6-11)8-10-4-3-7-14-9-10/h3-4,7,9,11-12H,1-2,5-6,8H2,(H,15,16)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C26H35BN2O4/c1-25(2)26(3,4)33-27(32-25)22-13-12-20(31-5)16-23(22)29-24(30)21(19-10-6-7-11-19)15-18-9-8-14-28-17-18/h8-9,12-14,16-17,19,21H,6-7,10-11,15H2,1-5H3,(H,29,30)/d+" | "Long-RInChIKey=SA-FUHFF-QAANXPFCODQHLD-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--CSZPHRONACHIPV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VWSZWIXDIU-CSZPHRONAC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RGQWPYBPJOGQDAXVY-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "A8D6F8D82C2387C3" | "OC(=O)C(CC1=CN=CC=C1)C2CCCC2" | ENAMINE2019Q4 | "EN300-344935" | "InChI=1S/C13H17NO2/c15-13(16)12(11-5-1-2-6-11)8-10-4-3-7-14-9-10/h3-4,7,9,11-12H,1-2,5-6,8H2,(H,15,16)" | "InChIKey=QAANXPFCODQHLD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-344935" | 5,930 | plus | 9,382 |
"E6742355F3C5BDA3_7C3FA6162754124E_6038_UN" | "E6742355F3C5BDA3" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=C(C(=CC=C3F)I)Cl" | "C20H21BClFINO4" | 531.5561 | 4 | 1 | 5 | 56.79 | 0.35 | 597.0303 | null | 1 | 0 0 | 6 | 29 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C20H21BClFINO4/c1-19(2)20(3,4)29-21(28-19)12-7-6-11(27-5)10-15(12)25-18(26)16-13(23)8-9-14(24)17(16)22/h6-10H,1-5H3,(H,25,26)" | "InChIKey=CZDDEUFMHQYSFI-UHFFFAOYSA-N" | "E6742355F3C5BDA3" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 312 | "aniline_acyl_newd 25 aromatic_iodide 60 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100" | "61AFC17B81BED211" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[C:43]([C:44](=[CH:45][CH:46]=[C:47]3[F:48])[I:49])[Cl:50])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[C:43]([C:44](=[CH:45][CH:46]=[C:47]3[F:48])[I:49])[Cl:50]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H3ClFIO2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)<>C20H21BClFINO4/c1-19(2)20(3,4)29-21(28-19)12-7-6-11(27-5)10-15(12)25-18(26)16-13(23)8-9-14(24)17(16)22/h6-10H,1-5H3,(H,25,26)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-XTZCQKSICWVALD-UHFFFAOYSA-N--CZDDEUFMHQYSFI-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GBKKFLHQSZ-CZDDEUFMHQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KFYKOSCLASLMBHGXG-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "417D96DE3A785478" | "OC(=O)C1=C(C(=CC=C1F)I)Cl" | ENAMINE2019Q4 | "EN300-315141" | "InChI=1S/C7H3ClFIO2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)" | "InChIKey=XTZCQKSICWVALD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-315141" | 5,930 | plus | 9,383 |
"D3C0E89D369633C1_72F8FABCBB122868_6038_UN" | "D3C0E89D369633C1" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C4CC3(CSC3)C4" | "C20H28BNO4S" | 389.3155 | 4 | 1 | 5 | 82.09 | 0.65 | 570.5308 | null | 1 | 0 0 | 6 | 27 | "0 0 0 0 0 0" | 3 | 4 | 4 | 1 | 3 | "InChI=1S/C20H28BNO4S/c1-18(2)19(3,4)26-21(25-18)15-7-6-14(24-5)8-16(15)22-17(23)13-9-20(10-13)11-27-12-20/h6-8,13H,9-12H2,1-5H3,(H,22,23)" | "InChIKey=MUIMVNFNPQLIOJ-UHFFFAOYSA-N" | "D3C0E89D369633C1" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 238 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100" | "AAF2570DAC7C9FD5" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH:42]4[CH2:43][C:44]3([CH2:45][S:46][CH2:47]3)[CH2:48]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH:42]4[CH2:43][C:44]3([CH2:45][S:46][CH2:47]3)[CH2:48]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H10O2S/c8-6(9)5-1-7(2-5)3-10-4-7/h5H,1-4H2,(H,8,9)<>C20H28BNO4S/c1-18(2)19(3,4)26-21(25-18)15-7-6-14(24-5)8-16(15)22-17(23)13-9-20(10-13)11-27-12-20/h6-8,13H,9-12H2,1-5H3,(H,22,23)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-GJOUBVCEOZPSNZ-UHFFFAOYSA-N--MUIMVNFNPQLIOJ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IFHVSWZCYD-MUIMVNFNPQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YLCFHBYVHCOBHQCIY-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "4FBACA74A63E6E5E" | "OC(=O)C2CC1(CSC1)C2" | ENAMINE2019Q4 | "EN300-318304" | "InChI=1S/C7H10O2S/c8-6(9)5-1-7(2-5)3-10-4-7/h5H,1-4H2,(H,8,9)" | "InChIKey=GJOUBVCEOZPSNZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-318304" | 5,930 | plus | 9,384 |
"B8344A7C23881528_AD9F304CC2C8CB85_6038_UN" | "B8344A7C23881528" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=C(C=CC=N3)C4=NC=CC=C4" | "C24H26BN3O4" | 431.2971 | 5 | 1 | 6 | 82.57 | 0.2917 | 645.1556 | null | 0.3333 | 2 0 | 7 | 32 | "0 0 0 0 0 0" | 4 | 4 | 4 | 3 | 1 | "InChI=1S/C24H26BN3O4/c1-23(2)24(3,4)32-25(31-23)18-12-11-16(30-5)15-20(18)28-22(29)21-17(9-8-14-27-21)19-10-6-7-13-26-19/h6-15H,1-5H3,(H,28,29)" | "InChIKey=YCOFBSLYMLBPOA-UHFFFAOYSA-N" | "B8344A7C23881528" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 322 | "plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 46.6667 non_allowed_atom_in_main_fragment 100" | "BBEF49690BB1C3AB" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[C:43]([CH:44]=[CH:45][CH:46]=[N:47]3)[C:48]4=[N:49][CH:50]=[CH:51][CH:52]=[CH:53]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[C:43]([CH:44]=[CH:45][CH:46]=[N:47]3)[C:48]4=[N:49][CH:50]=[CH:51][CH:52]=[CH:53]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C11H8N2O2/c14-11(15)10-8(4-3-7-13-10)9-5-1-2-6-12-9/h1-7H,(H,14,15)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C24H26BN3O4/c1-23(2)24(3,4)32-25(31-23)18-12-11-16(30-5)15-20(18)28-22(29)21-17(9-8-14-27-21)19-10-6-7-13-26-19/h6-15H,1-5H3,(H,28,29)/d+" | "Long-RInChIKey=SA-FUHFF-FLMXMMORJHQVPB-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--YCOFBSLYMLBPOA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-LRJSXZQOZP-YCOFBSLYML-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RZQTUFUWMAWOMROSH-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "90DD0084DFE48DB3" | "OC(=O)C1=C(C=CC=N1)C2=NC=CC=C2" | ENAMINE2019Q4 | "EN300-322490" | "InChI=1S/C11H8N2O2/c14-11(15)10-8(4-3-7-13-10)9-5-1-2-6-12-9/h1-7H,(H,14,15)" | "InChIKey=FLMXMMORJHQVPB-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-322490" | 5,930 | plus | 9,385 |
"C6E1CC1BE79C5473_2F12C8CED6B834EB_6038_UN" | "C6E1CC1BE79C5473" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C(=O)C3CCOCC3" | "C20H28BNO6" | 389.2543 | 5 | 1 | 6 | 83.09 | 0.6 | 573.245 | null | 1 | 0 0 | 7 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C20H28BNO6/c1-19(2)20(3,4)28-21(27-19)15-7-6-14(25-5)12-16(15)22-18(24)17(23)13-8-10-26-11-9-13/h6-7,12-13H,8-11H2,1-5H3,(H,22,24)" | "InChIKey=AUZMXDHSAXPNCQ-UHFFFAOYSA-N" | "C6E1CC1BE79C5473" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 345 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100 keto_carbonyl 100" | "45A2A1F23301381A" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42](=[O:43])[CH:44]3[CH2:45][CH2:46][O:47][CH2:48][CH2:49]3)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42](=[O:43])[CH:44]3[CH2:45][CH2:46][O:47][CH2:48][CH2:49]3" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H10O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5H,1-4H2,(H,9,10)<>C20H28BNO6/c1-19(2)20(3,4)28-21(27-19)15-7-6-14(25-5)12-16(15)22-18(24)17(23)13-8-10-26-11-9-13/h6-7,12-13H,8-11H2,1-5H3,(H,22,24)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-JCHGXZYMFMXIQH-UHFFFAOYSA-N--AUZMXDHSAXPNCQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JGANUJGRGZ-AUZMXDHSAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PXUJHPDAVDIDRCVRV-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "1250F806CB9472DD" | "OC(=O)C(=O)C1CCOCC1" | ENAMINE2019Q4 | "EN300-331779" | "InChI=1S/C7H10O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5H,1-4H2,(H,9,10)" | "InChIKey=JCHGXZYMFMXIQH-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-331779" | 5,930 | plus | 9,386 |
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"2C19B0E09605A7CD_CC3886A38E1E7FCD_6038_UN" | "2C19B0E09605A7CD" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCC(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4" | "C30H34BNO6" | 515.4117 | 10 | 1 | 6 | 83.09 | 0.3333 | 773.6126 | null | 1 | 0 0 | 7 | 38 | "0 0 0 0 0 0" | 4 | 4 | 4 | 3 | 1 | "InChI=1S/C30H34BNO6/c1-29(2)30(3,4)38-31(37-29)25-16-15-24(35-5)19-26(25)32-28(34)18-17-27(33)22-11-13-23(14-12-22)36-20-21-9-7-6-8-10-21/h6-16,19H,17-18,20H2,1-5H3,(H,32,34)" | "InChIKey=DUYNRNDMAIZMLU-UHFFFAOYSA-N" | "2C19B0E09605A7CD" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 312 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 86.6667 non_allowed_atom_in_main_fragment 100" | "2817CEC5442A60AE" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH2:42][CH2:43][C:44](=[O:45])[C:46]3=[CH:47][CH:48]=[C:49]([CH:50]=[CH:51]3)[O:52][CH2:53][C:54]4=[CH:55][CH:56]=[CH:57][CH:58]=[CH:59]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH2:42][CH2:43][C:44](=[O:45])[C:46]3=[CH:47][CH:48]=[C:49]([CH:50]=[CH:51]3)[O:52][CH2:53][C:54]4=[CH:55][CH:56]=[CH:57][CH:58]=[CH:59]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C17H16O4/c18-16(10-11-17(19)20)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)<>C30H34BNO6/c1-29(2)30(3,4)38-31(37-29)25-16-15-24(35-5)19-26(25)32-28(34)18-17-27(33)22-11-13-23(14-12-22)36-20-21-9-7-6-8-10-21/h6-16,19H,17-18,20H2,1-5H3,(H,32,34)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-BASURFQVOZJAFE-UHFFFAOYSA-N--DUYNRNDMAIZMLU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ICODTCDCXP-DUYNRNDMAI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PJNLJYOCYJNRSWNKX-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "F17AB66B933239FB" | "OC(=O)CCC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2" | ENAMINE2019Q4 | "EN300-345170" | "InChI=1S/C17H16O4/c18-16(10-11-17(19)20)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)" | "InChIKey=BASURFQVOZJAFE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-345170" | 5,930 | plus | 9,388 |
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"5A966987C455730A_7B0F2E889D169283_6038_UN" | "5A966987C455730A" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3CCC(=O)S3" | "C18H24BNO5S" | 377.2613 | 4 | 1 | 6 | 99.16 | 0.5556 | 553.7847 | null | 1 | 0 0 | 7 | 26 | "1 0 1 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C18H24BNO5S/c1-17(2)18(3,4)25-19(24-17)12-7-6-11(23-5)10-13(12)20-16(22)14-8-9-15(21)26-14/h6-7,10,14H,8-9H2,1-5H3,(H,20,22)" | "InChIKey=SYCCEWBHZSMVTQ-UHFFFAOYSA-N" | "5A966987C455730A" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 392 | "thioester 100 thioester_cyclic 60 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 6.66667 non_allowed_atom_in_main_fragment 100" | "9C47FB0E2B78E92C" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH:42]3[CH2:43][CH2:44][C:45](=[O:46])[S:47]3)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH:42]3[CH2:43][CH2:44][C:45](=[O:46])[S:47]3" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C5H6O3S/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)<>C18H24BNO5S/c1-17(2)18(3,4)25-19(24-17)12-7-6-11(23-5)10-13(12)20-16(22)14-8-9-15(21)26-14/h6-7,10,14H,8-9H2,1-5H3,(H,20,22)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-PYSNMSYPRJCMOU-UHFFFAOYSA-N--SYCCEWBHZSMVTQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-GDGJEQGUGA-SYCCEWBHZS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PFCOUTZEBOWYIBFXK-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "464D1E40803AD4B5" | "OC(=O)C1CCC(=O)S1" | ENAMINE2019Q4 | "EN300-343534" | "InChI=1S/C5H6O3S/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)" | "InChIKey=PYSNMSYPRJCMOU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-343534" | 5,930 | plus | 9,391 |
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"15A7118890F94B56_F3617B191D688DE8_6038_UN" | "15A7118890F94B56" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3CCOCC3OCC)=O" | "C22H34BNO6" | 419.3237 | 7 | 1 | 6 | 75.25 | 0.6818 | 569.9751 | null | 1 | 0 0 | 7 | 30 | "2 0 2 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C22H34BNO6/c1-7-28-19-14-27-11-10-15(19)12-20(25)24-18-13-16(26-6)8-9-17(18)23-29-21(2,3)22(4,5)30-23/h8-9,13,15,19H,7,10-12,14H2,1-6H3,(H,24,25)" | "InChIKey=WKQHBZFOJDJJGW-UHFFFAOYSA-N" | "15A7118890F94B56" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 258 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100" | "B05EB01079343688" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][CH2:40][O:41][CH:42]3[CH2:43][O:44][CH2:45][CH2:46][CH:47]3[CH2:48][C:49](=[O:50])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:49]([CH2:48][CH:47]3[CH2:46][CH2:45][O:44][CH2:43][CH:42]3[O:41][CH2:40][CH3:39])=[O:50]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H16O4/c1-2-13-8-6-12-4-3-7(8)5-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)<>C22H34BNO6/c1-7-28-19-14-27-11-10-15(19)12-20(25)24-18-13-16(26-6)8-9-17(18)23-29-21(2,3)22(4,5)30-23/h8-9,13,15,19H,7,10-12,14H2,1-6H3,(H,24,25)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-PGYXWZURFHYWNJ-UHFFFAOYSA-N--WKQHBZFOJDJJGW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-OSNUQBVMLQ-WKQHBZFOJD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=RTBXOBGFELFOLCBZZ-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "CE234BD10044CBDE" | "CCOC1COCCC1CC(=O)O" | ENAMINE2019Q4 | "EN300-344833" | "InChI=1S/C9H16O4/c1-2-13-8-6-12-4-3-7(8)5-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)" | "InChIKey=PGYXWZURFHYWNJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-344833" | 5,930 | plus | 9,393 |
"B6D7297C5361666A_1D86ABE306605116_6038_UN" | "B6D7297C5361666A" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@H]3CN(C[C@H]3C)C4=NC=CC=C4)=O" | "C24H32BN3O4" | 437.3445 | 5 | 1 | 6 | 72.92 | 0.5 | 659.6298 | null | 0.5 | 2 0 | 7 | 32 | "2 2 0 0 0 0" | 4 | 4 | 4 | 2 | 2 | "InChI=1S/C24H32BN3O4/c1-16-14-28(21-9-7-8-12-26-21)15-18(16)22(29)27-20-13-17(30-6)10-11-19(20)25-31-23(2,3)24(4,5)32-25/h7-13,16,18H,14-15H2,1-6H3,(H,27,29)/t16-,18-/m1/s1" | "InChIKey=MWEJUMPTZJCYHM-SJLPKXTDSA-N" | "57BCB8D3030162B8" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 322 | "plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 46.6667 non_allowed_atom_in_main_fragment 100" | "E051F23741453B87" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C@@H:40]3[CH2:42][N:43]([CH2:44][C@H:45]3[C:47](=[O:48])O)[C:50]4=[N:51][CH:52]=[CH:53][CH:54]=[CH:55]4>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:47]([C@@H:45]3[CH2:44][N:43]([CH2:42][C@H:40]3[CH3:39])[C:50]4=[N:51][CH:52]=[CH:53][CH:54]=[CH:55]4)=[O:48]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C11H14N2O2/c1-8-6-13(7-9(8)11(14)15)10-4-2-3-5-12-10/h2-5,8-9H,6-7H2,1H3,(H,14,15)/t8-,9-/m1/s1!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C24H32BN3O4/c1-16-14-28(21-9-7-8-12-26-21)15-18(16)22(29)27-20-13-17(30-6)10-11-19(20)25-31-23(2,3)24(4,5)32-25/h7-13,16,18H,14-15H2,1-6H3,(H,27,29)/t16-,18-/m1/s1/d+" | "Long-RInChIKey=SA-FUHFF-WTEVYHJJJIALPA-RKDXNWHRSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--MWEJUMPTZJCYHM-SJLPKXTDSA-N" | "Short-RInChIKey=SA-FUHFF-OBKOMQABGZ-MWEJUMPTZJ-UHFFFADPSC-NJGGV-NBTAL-NUHFF-ZZZ" | "Web-RInChIKey=FTJDUCBBIQHTTNBAJ-NPMARMUPONGFDSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "20C49B2B1B4C1720" | "C[C@@H]1CN(C[C@H]1C(=O)O)C2=NC=CC=C2" | ENAMINE2019Q4 | "EN300-345346" | "InChI=1S/C11H14N2O2/c1-8-6-13(7-9(8)11(14)15)10-4-2-3-5-12-10/h2-5,8-9H,6-7H2,1H3,(H,14,15)/t8-,9-/m1/s1" | "InChIKey=WTEVYHJJJIALPA-RKDXNWHRSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-345346" | 5,930 | plus | 9,394 |
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"2D3C3A6EF5F907DB_F7DA24F0B96FABD4_6038_UN" | "2D3C3A6EF5F907DB" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC(CC3=CC=CC(=C3)OC)(C)C)=O" | "C26H36BNO5" | 453.3841 | 8 | 1 | 5 | 66.02 | 0.5 | 651.0677 | null | 1 | 0 0 | 6 | 33 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C26H36BNO5/c1-24(2,16-18-10-9-11-19(14-18)30-7)17-23(29)28-22-15-20(31-8)12-13-21(22)27-32-25(3,4)26(5,6)33-27/h9-15H,16-17H2,1-8H3,(H,28,29)" | "InChIKey=DICJQAFEXGLMSA-UHFFFAOYSA-N" | "2D3C3A6EF5F907DB" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 278 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100" | "5B44A05AA53B48C5" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][O:40][C:41]3=[CH:42][C:43](=[CH:44][CH:45]=[CH:46]3)[CH2:47][C:48]([CH3:49])([CH3:50])[CH2:51][C:52](=[O:53])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:52]([CH2:51][C:48]([CH2:47][C:43]3=[CH:44][CH:45]=[CH:46][C:41](=[CH:42]3)[O:40][CH3:39])([CH3:49])[CH3:50])=[O:53]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H18O3/c1-13(2,9-12(14)15)8-10-5-4-6-11(7-10)16-3/h4-7H,8-9H2,1-3H3,(H,14,15)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C26H36BNO5/c1-24(2,16-18-10-9-11-19(14-18)30-7)17-23(29)28-22-15-20(31-8)12-13-21(22)27-32-25(3,4)26(5,6)33-27/h9-15H,16-17H2,1-8H3,(H,28,29)/d+" | "Long-RInChIKey=SA-FUHFF-WIOBJKISLAORQO-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--DICJQAFEXGLMSA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-KQADLFMSYI-DICJQAFEXG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=ANONVKVRGYAHRBRVD-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "CA981438A443EDE2" | "COC1=CC(=CC=C1)CC(C)(C)CC(=O)O" | ENAMINE2019Q4 | "EN300-349431" | "InChI=1S/C13H18O3/c1-13(2,9-12(14)15)8-10-5-4-6-11(7-10)16-3/h4-7H,8-9H2,1-3H3,(H,14,15)" | "InChIKey=WIOBJKISLAORQO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-349431" | 5,930 | plus | 9,397 |
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"283707B2E03E76AF_2B504151E1BC8D56_6038_UN" | "283707B2E03E76AF" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C)C[N]3C=CC(=N3)C)=O" | "C21H30BN3O4" | 399.2957 | 6 | 1 | 5 | 74.61 | 0.5238 | 572.2735 | null | 0.5 | 1 0 | 6 | 29 | "1 0 1 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C21H30BN3O4/c1-14(13-25-11-10-15(2)24-25)19(26)23-18-12-16(27-7)8-9-17(18)22-28-20(3,4)21(5,6)29-22/h8-12,14H,13H2,1-7H3,(H,23,26)" | "InChIKey=VZNJMYAPLNOOKP-UHFFFAOYSA-N" | "283707B2E03E76AF" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 252 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100" | "F67C9C684380C012" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][CH:40]([CH2:41][N:42]3[CH:43]=[CH:44][C:45](=[N:46]3)[CH3:47])[C:48](=[O:49])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:48]([CH:40]([CH3:39])[CH2:41][N:42]3[CH:43]=[CH:44][C:45](=[N:46]3)[CH3:47])=[O:49]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12)<>C21H30BN3O4/c1-14(13-25-11-10-15(2)24-25)19(26)23-18-12-16(27-7)8-9-17(18)22-28-20(3,4)21(5,6)29-22/h8-12,14H,13H2,1-7H3,(H,23,26)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-ARJKQIWTIXNRAC-UHFFFAOYSA-N--VZNJMYAPLNOOKP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JDPYVCXSMN-VZNJMYAPLN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DTLSYDMDQNHJPQBGF-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "16127199FC90CB60" | "CC(C[N]1C=CC(=N1)C)C(=O)O" | ENAMINE2019Q4 | "EN300-315547" | "InChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12)" | "InChIKey=ARJKQIWTIXNRAC-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-315547" | 5,930 | plus | 9,399 |
"D8E3F5764E5B2928_2238DEEA90C51B0C_6038_UN" | "D8E3F5764E5B2928" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=CC4=C(C=C3)C=NC=C4" | "C24H27BN2O4" | 418.2983 | 5 | 1 | 5 | 69.68 | 0.3333 | 627.0688 | null | 0.6667 | 1 0 | 6 | 31 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C24H27BN2O4/c1-23(2)24(3,4)31-25(30-23)20-9-8-19(29-5)14-21(20)27-22(28)13-16-6-7-18-15-26-11-10-17(18)12-16/h6-12,14-15H,13H2,1-5H3,(H,27,28)" | "InChIKey=UPBLAAHVNWYWQO-UHFFFAOYSA-N" | "D8E3F5764E5B2928" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 265 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100" | "27FE680C18E692BB" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH2:42][C:43]3=[CH:44][C:45]4=[C:46]([CH:47]=[CH:48]3)[CH:49]=[N:50][CH:51]=[CH:52]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH2:42][C:43]3=[CH:44][C:45]4=[C:46]([CH:47]=[CH:48]3)[CH:49]=[N:50][CH:51]=[CH:52]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C24H27BN2O4/c1-23(2)24(3,4)31-25(30-23)20-9-8-19(29-5)14-21(20)27-22(28)13-16-6-7-18-15-26-11-10-17(18)12-16/h6-12,14-15H,13H2,1-5H3,(H,27,28)/d+" | "Long-RInChIKey=SA-FUHFF-QBBKZWYMVFEWSI-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--UPBLAAHVNWYWQO-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-VPKHDYVYFQ-UPBLAAHVNW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=AGRNRXXQSXHNAYXUC-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "1F7AEE228DE95D3A" | "OC(=O)CC1=CC2=C(C=C1)C=NC=C2" | ENAMINE2019Q4 | "EN300-316256" | "InChI=1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14)" | "InChIKey=QBBKZWYMVFEWSI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-316256" | 5,930 | plus | 9,400 |
"D356F8814D4139E3_D35B4C6E9FB5CBD0_6038_UN" | "D356F8814D4139E3" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCC4=C3CCCCC3=C(C=C4)F" | "C26H33BFNO4" | 453.3594 | 6 | 1 | 5 | 56.79 | 0.5 | 673.203 | null | 1 | 0 0 | 6 | 33 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C26H33BFNO4/c1-25(2)26(3,4)33-27(32-25)21-13-12-18(31-5)16-23(21)29-24(30)15-11-17-10-14-22(28)20-9-7-6-8-19(17)20/h10,12-14,16H,6-9,11,15H2,1-5H3,(H,29,30)" | "InChIKey=ICHUAPZBAOJIKP-UHFFFAOYSA-N" | "D356F8814D4139E3" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 278 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100" | "EBED7AD80A6F702D" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH2:42][CH2:43][C:44]4=[C:45]3[CH2:46][CH2:47][CH2:48][CH2:49][C:50]3=[C:51]([CH:52]=[CH:53]4)[F:54])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH2:42][CH2:43][C:44]4=[C:45]3[CH2:46][CH2:47][CH2:48][CH2:49][C:50]3=[C:51]([CH:52]=[CH:53]4)[F:54]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H15FO2/c14-12-7-5-9(6-8-13(15)16)10-3-1-2-4-11(10)12/h5,7H,1-4,6,8H2,(H,15,16)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C26H33BFNO4/c1-25(2)26(3,4)33-27(32-25)21-13-12-18(31-5)16-23(21)29-24(30)15-11-17-10-14-22(28)20-9-7-6-8-19(17)20/h10,12-14,16H,6-9,11,15H2,1-5H3,(H,29,30)/d+" | "Long-RInChIKey=SA-FUHFF-GJDSBWBDKKRJRJ-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--ICHUAPZBAOJIKP-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-FYMGEXBRPY-ICHUAPZBAO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=DUGPQFLYHZGWQLIXZ-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "EE197CA682998DE6" | "OC(=O)CCC2=C1CCCCC1=C(C=C2)F" | ENAMINE2019Q4 | "EN300-323040" | "InChI=1S/C13H15FO2/c14-12-7-5-9(6-8-13(15)16)10-3-1-2-4-11(10)12/h5,7H,1-4,6,8H2,(H,15,16)" | "InChIKey=GJDSBWBDKKRJRJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-323040" | 5,930 | plus | 9,401 |
"0CBF020BC9EA666E_DD514A86CF4A2A77_6038_UN" | "0CBF020BC9EA666E" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C(N=C(C(C)C)N=C3)C)=O" | "C22H30BN3O4" | 411.3067 | 5 | 1 | 6 | 82.57 | 0.5 | 599.1901 | null | 0.5 | 2 0 | 7 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H30BN3O4/c1-13(2)19-24-12-16(14(3)25-19)20(27)26-18-11-15(28-8)9-10-17(18)23-29-21(4,5)22(6,7)30-23/h9-13H,1-8H3,(H,26,27)" | "InChIKey=LNJABLPOWYCURW-UHFFFAOYSA-N" | "0CBF020BC9EA666E" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 308 | "plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100" | "885E9D22B93DCD57" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][CH:40]([CH3:41])[C:42]3=[N:43][C:44](=[C:45]([CH:46]=[N:47]3)[C:48](=[O:49])O)[CH3:51]>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:48]([C:45]3=[C:44]([N:43]=[C:42]([CH:40]([CH3:39])[CH3:41])[N:47]=[CH:46]3)[CH3:51])=[O:49]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H12N2O2/c1-5(2)8-10-4-7(9(12)13)6(3)11-8/h4-5H,1-3H3,(H,12,13)<>C22H30BN3O4/c1-13(2)19-24-12-16(14(3)25-19)20(27)26-18-11-15(28-8)9-10-17(18)23-29-21(4,5)22(6,7)30-23/h9-13H,1-8H3,(H,26,27)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-GFVUJVMQWKNZDD-UHFFFAOYSA-N--LNJABLPOWYCURW-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-UBOWGPIHKC-LNJABLPOWY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=QCPIDGSCPFMCGBIPA-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "E0137A4ED2666C41" | "CC(C)C1=NC(=C(C=N1)C(=O)O)C" | ENAMINE2019Q4 | "EN300-371200" | "InChI=1S/C9H12N2O2/c1-5(2)8-10-4-7(9(12)13)6(3)11-8/h4-5H,1-3H3,(H,12,13)" | "InChIKey=GFVUJVMQWKNZDD-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-371200" | 5,930 | plus | 9,402 |
"C20F3E1CF56DD9F0_88A07DE180A1160B_6038_UN" | "C20F3E1CF56DD9F0" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@H]3CC=CC[C@H]3C)=O" | "C21H30BNO4" | 371.2823 | 4 | 1 | 4 | 56.79 | 0.5714 | 560.5289 | null | 1 | 0 0 | 5 | 27 | "2 2 0 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C21H30BNO4/c1-14-9-7-8-10-16(14)19(24)23-18-13-15(25-6)11-12-17(18)22-26-20(2,3)21(4,5)27-22/h7-8,11-14,16H,9-10H2,1-6H3,(H,23,24)/t14-,16-/m1/s1" | "InChIKey=OWCUEQXYXKCGQG-GDBMZVCRSA-N" | "F88CEB0404D168C2" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 238 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100" | "197C03B0D4F54BD6" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C@@H:40]3[CH2:42][CH:43]=[CH:44][CH2:45][C@H:46]3[C:48](=[O:49])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:48]([C@@H:46]3[CH2:45][CH:44]=[CH:43][CH2:42][C@H:40]3[CH3:39])=[O:49]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7-/m1/s1<>C21H30BNO4/c1-14-9-7-8-10-16(14)19(24)23-18-13-15(25-6)11-12-17(18)22-26-20(2,3)21(4,5)27-22/h7-8,11-14,16H,9-10H2,1-6H3,(H,23,24)/t14-,16-/m1/s1/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-UTEIUSUWIZICDO-RNFRBKRXSA-N--OWCUEQXYXKCGQG-GDBMZVCRSA-N" | "Short-RInChIKey=SA-FUHFF-CALUPZFDNF-OWCUEQXYXK-UHFFFADPSC-NLJBL-NYNSD-NUHFF-ZZZ" | "Web-RInChIKey=HKSNLOVCKUWIBQWOK-NMTESQKDLSFPLSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "B5E24D299D8D503D" | "C[C@@H]1CC=CC[C@H]1C(=O)O" | ENAMINE2019Q4 | "EN300-371671" | "InChI=1S/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7-/m1/s1" | "InChIKey=UTEIUSUWIZICDO-RNFRBKRXSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-371671" | 5,930 | plus | 9,403 |
"6D51A6BE6AB4D4FE_F46CEC25CDD5C581_6038_UN" | "6D51A6BE6AB4D4FE" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C(C=C)C3=CC=CC=C3" | "C23H28BNO4" | 393.2885 | 6 | 1 | 4 | 56.79 | 0.3478 | 571.4269 | null | 1 | 0 0 | 5 | 29 | "1 0 1 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C23H28BNO4/c1-7-18(16-11-9-8-10-12-16)21(26)25-20-15-17(27-6)13-14-19(20)24-28-22(2,3)23(4,5)29-24/h7-15,18H,1H2,2-6H3,(H,25,26)" | "InChIKey=WEJKOPPLAHIGJT-UHFFFAOYSA-N" | "6D51A6BE6AB4D4FE" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 252 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100" | "5D9F42B23178D8F8" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH:42]([CH:43]=[CH2:44])[C:45]3=[CH:46][CH:47]=[CH:48][CH:49]=[CH:50]3)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH:42]([CH:43]=[CH2:44])[C:45]3=[CH:46][CH:47]=[CH:48][CH:49]=[CH:50]3" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7,9H,1H2,(H,11,12)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C23H28BNO4/c1-7-18(16-11-9-8-10-12-16)21(26)25-20-15-17(27-6)13-14-19(20)24-28-22(2,3)23(4,5)29-24/h7-15,18H,1H2,2-6H3,(H,25,26)/d+" | "Long-RInChIKey=SA-FUHFF-ZSQWQTABLXAFEZ-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--WEJKOPPLAHIGJT-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-IQEZDHURFA-WEJKOPPLAH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=BNBZNCYQDBMWDJVQI-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "C92EDCEDD0F983B7" | "OC(=O)C(C=C)C1=CC=CC=C1" | ENAMINE2019Q4 | "EN300-155899" | "InChI=1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7,9H,1H2,(H,11,12)" | "InChIKey=ZSQWQTABLXAFEZ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-155899" | 5,930 | plus | 9,404 |
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"40A250A1E9E6845E_A513A3B918C719AB_6038_UN" | "40A250A1E9E6845E" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=NC=C[N]4N=CC=C34" | "C20H23BN4O4" | 394.2361 | 4 | 1 | 6 | 86.98 | 0.35 | 603.2886 | null | 0.5 | 2 0 | 7 | 29 | "0 0 0 0 0 0" | 3 | 4 | 4 | 2 | 2 | "InChI=1S/C20H23BN4O4/c1-19(2)20(3,4)29-21(28-19)14-7-6-13(27-5)12-15(14)24-18(26)17-16-8-9-23-25(16)11-10-22-17/h6-12H,1-5H3,(H,24,26)" | "InChIKey=JFJSZPCTRPSEGU-UHFFFAOYSA-N" | "40A250A1E9E6845E" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 302 | "plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100" | "48AE05F59614222F" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[N:43][CH:44]=[CH:45][N:46]4[N:47]=[CH:48][CH:49]=[C:50]34)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[N:43][CH:44]=[CH:45][N:46]4[N:47]=[CH:48][CH:49]=[C:50]34" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H5N3O2/c11-7(12)6-5-1-2-9-10(5)4-3-8-6/h1-4H,(H,11,12)<>C20H23BN4O4/c1-19(2)20(3,4)29-21(28-19)14-7-6-13(27-5)12-15(14)24-18(26)17-16-8-9-23-25(16)11-10-22-17/h6-12H,1-5H3,(H,24,26)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-QHHMHMVQQSJLAL-UHFFFAOYSA-N--JFJSZPCTRPSEGU-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-WNMOOEYQWN-JFJSZPCTRP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=GFIGUGWOLKNXAGNIW-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "9851937105EB5F9D" | "OC(=O)C1=NC=C[N]2N=CC=C12" | ENAMINE2019Q4 | "EN300-359842" | "InChI=1S/C7H5N3O2/c11-7(12)6-5-1-2-9-10(5)4-3-8-6/h1-4H,(H,11,12)" | "InChIKey=QHHMHMVQQSJLAL-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-359842" | 5,930 | plus | 9,409 |
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"188E53901D1AA9EC_13532AB0C80868D5_6038_UN" | "188E53901D1AA9EC" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@H]3CC[C@H]3C(OC)=O)=O" | "C20H28BNO6" | 389.2543 | 6 | 1 | 6 | 83.09 | 0.6 | 593.5033 | null | 1 | 0 0 | 7 | 28 | "2 2 0 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C20H28BNO6/c1-19(2)20(3,4)28-21(27-19)15-10-7-12(25-5)11-16(15)22-17(23)13-8-9-14(13)18(24)26-6/h7,10-11,13-14H,8-9H2,1-6H3,(H,22,23)/t13-,14+/m0/s1" | "InChIKey=VQFJHNCTMXYXIL-UONOGXRCSA-N" | "33EE748121821E5E" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 280 | "aniline_acyl_newd 25 ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100" | "449F1B21E47A761B" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][O:40][C:41](=[O:42])[C@@H:43]3[CH2:45][CH2:46][C@@H:47]3[C:49](=[O:50])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:49]([C@H:47]3[CH2:46][CH2:45][C@H:43]3[C:41]([O:40][CH3:39])=[O:42])=[O:50]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H10O4/c1-11-7(10)5-3-2-4(5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1<>C20H28BNO6/c1-19(2)20(3,4)28-21(27-19)15-10-7-12(25-5)11-16(15)22-17(23)13-8-9-14(13)18(24)26-6/h7,10-11,13-14H,8-9H2,1-6H3,(H,22,23)/t13-,14+/m0/s1/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-DLSMGFKPSMYVFW-CRCLSJGQSA-N--VQFJHNCTMXYXIL-UONOGXRCSA-N" | "Short-RInChIKey=SA-FUHFF-HVTBPQYZKF-VQFJHNCTMX-UHFFFADPSC-NLFBU-NKQFP-NUHFF-ZZZ" | "Web-RInChIKey=ZXRBQGQRMSWLRQLCB-NJMNVBZXGMCMMSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "2E111A78D5242EE3" | "COC(=O)[C@@H]1CC[C@@H]1C(=O)O" | ENAMINE2019Q4 | "EN300-366101" | "InChI=1S/C7H10O4/c1-11-7(10)5-3-2-4(5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1" | "InChIKey=DLSMGFKPSMYVFW-CRCLSJGQSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-366101" | 5,930 | plus | 9,411 |
"67DE941AD0BE8F84_5E8043B0F90A1FBE_6038_UN" | "67DE941AD0BE8F84" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCC3=CC=C(C=C3)N4CCC[S]4(=O)=O" | "C25H33BN2O6S" | 500.4155 | 7 | 1 | 7 | 102.55 | 0.48 | 836.5086 | null | 1 | 1 0 | 8 | 35 | "0 0 0 0 0 0" | 4 | 4 | 4 | 2 | 2 | "InChI=1S/C25H33BN2O6S/c1-24(2)25(3,4)34-26(33-24)21-13-12-20(32-5)17-22(21)27-23(29)14-9-18-7-10-19(11-8-18)28-15-6-16-35(28,30)31/h7-8,10-13,17H,6,9,14-16H2,1-5H3,(H,27,29)" | "InChIKey=GMCLHGLMGPYUJF-UHFFFAOYSA-N" | "67DE941AD0BE8F84" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 292 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 66.6667 non_allowed_atom_in_main_fragment 100" | "227AD70AB0EE016D" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH2:42][CH2:43][C:44]3=[CH:45][CH:46]=[C:47]([CH:48]=[CH:49]3)[N:50]4[CH2:51][CH2:52][CH2:53][S:54]4(=[O:55])=[O:56])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH2:42][CH2:43][C:44]3=[CH:45][CH:46]=[C:47]([CH:48]=[CH:49]3)[N:50]4[CH2:51][CH2:52][CH2:53][S:54]4(=[O:55])=[O:56]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C12H15NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-3,5-6H,1,4,7-9H2,(H,14,15)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C25H33BN2O6S/c1-24(2)25(3,4)34-26(33-24)21-13-12-20(32-5)17-22(21)27-23(29)14-9-18-7-10-19(11-8-18)28-15-6-16-35(28,30)31/h7-8,10-13,17H,6,9,14-16H2,1-5H3,(H,27,29)/d+" | "Long-RInChIKey=SA-FUHFF-ODSCRFOJIFAWTK-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--GMCLHGLMGPYUJF-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-HWEKVAMJQC-GMCLHGLMGP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=NRPUZXPLOUHODOQOS-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "63C27378E4265988" | "OC(=O)CCC1=CC=C(C=C1)N2CCC[S]2(=O)=O" | ENAMINE2019Q4 | "EN300-364829" | "InChI=1S/C12H15NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-3,5-6H,1,4,7-9H2,(H,14,15)" | "InChIKey=ODSCRFOJIFAWTK-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-364829" | 5,930 | plus | 9,412 |
"D8FCA4739B3B2B93_3FFF85CFC7C00F3D_6038_UN" | "D8FCA4739B3B2B93" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=C(C=CC(=C3)[S](=O)(=O)CC#N)F" | "C22H24BFN2O6S" | 474.3098 | 6 | 1 | 8 | 123.1 | 0.3636 | 867.0523 | null | 1 | 0 0 | 9 | 33 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C22H24BFN2O6S/c1-21(2)22(3,4)32-23(31-21)17-8-6-14(30-5)12-19(17)26-20(27)16-13-15(7-9-18(16)24)33(28,29)11-10-25/h6-9,12-13H,11H2,1-5H3,(H,26,27)" | "InChIKey=WYOWKZCDCLKTMV-UHFFFAOYSA-N" | "D8FCA4739B3B2B93" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 278 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100" | "1C0D9A51E36CB034" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[C:43]([CH:44]=[CH:45][C:46](=[CH:47]3)[S:48](=[O:49])(=[O:50])[CH2:51][C:52]#[N:53])[F:54])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[C:43]([CH:44]=[CH:45][C:46](=[CH:47]3)[S:48](=[O:49])(=[O:50])[CH2:51][C:52]#[N:53])[F:54]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H6FNO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,4H2,(H,12,13)<>C22H24BFN2O6S/c1-21(2)22(3,4)32-23(31-21)17-8-6-14(30-5)12-19(17)26-20(27)16-13-15(7-9-18(16)24)33(28,29)11-10-25/h6-9,12-13H,11H2,1-5H3,(H,26,27)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-MFJTZWZLLPSZDJ-UHFFFAOYSA-N--WYOWKZCDCLKTMV-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-BUHSALUINY-WYOWKZCDCL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=FCWMYLZGAJZYRAXYP-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "02BDB507DAEC490B" | "OC(=O)C1=C(C=CC(=C1)[S](=O)(=O)CC#N)F" | ENAMINE2019Q4 | "EN300-364873" | "InChI=1S/C9H6FNO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,4H2,(H,12,13)" | "InChIKey=MFJTZWZLLPSZDJ-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-364873" | 5,930 | plus | 9,413 |
"C40BDD4AAC0E4387_297A19E4282C104B_6038_UN" | "C40BDD4AAC0E4387" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C(=O)C3=C[NH]C4=C3C=CC(=C4)F" | "C23H24BFN2O5" | 438.2614 | 5 | 2 | 6 | 89.65 | 0.3043 | 719.1753 | null | 0.6667 | 0 0 | 8 | 32 | "0 0 0 0 0 0" | 3 | 4 | 4 | 3 | 1 | "InChI=1S/C23H24BFN2O5/c1-22(2)23(3,4)32-24(31-22)17-9-7-14(30-5)11-19(17)27-21(29)20(28)16-12-26-18-10-13(25)6-8-15(16)18/h6-12,26H,1-5H3,(H,27,29)" | "InChIKey=KRQHCENSKQIZOY-UHFFFAOYSA-N" | "C40BDD4AAC0E4387" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 372 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 46.6667 non_allowed_atom_in_main_fragment 100 keto_carbonyl 100" | "42DB46E2E0612E88" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42](=[O:43])[C:44]3=[CH:45][NH:46][C:48]4=[C:49]3[CH:50]=[CH:51][C:52](=[CH:53]4)[F:54])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42](=[O:43])[C:44]3=[CH:45][NH:46][C:48]4=[C:49]3[CH:50]=[CH:51][C:52](=[CH:53]4)[F:54]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C10H6FNO3/c11-5-1-2-6-7(9(13)10(14)15)4-12-8(6)3-5/h1-4,12H,(H,14,15)!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C23H24BFN2O5/c1-22(2)23(3,4)32-24(31-22)17-9-7-14(30-5)11-19(17)27-21(29)20(28)16-12-26-18-10-13(25)6-8-15(16)18/h6-12,26H,1-5H3,(H,27,29)/d+" | "Long-RInChIKey=SA-FUHFF-OPWYSQHMQOHDGA-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--KRQHCENSKQIZOY-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-ZNOMYXBJGF-KRQHCENSKQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=WUGYDEUBOTVXETOIS-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "1438292C3500567D" | "OC(=O)C(=O)C1=C[NH]C2=C1C=CC(=C2)F" | ENAMINE2019Q4 | "EN300-342372" | "InChI=1S/C10H6FNO3/c11-5-1-2-6-7(9(13)10(14)15)4-12-8(6)3-5/h1-4,12H,(H,14,15)" | "InChIKey=OPWYSQHMQOHDGA-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-342372" | 5,930 | plus | 9,414 |
"40E2BA8250269210_7A99178BF4791B83_6038_DP" | "40E2BA8250269210" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@H]3[C@@H](C)NCCC3)=O" | "C20H31BN2O4" | 374.2859 | 4 | 2 | 5 | 68.82 | 0.65 | 526.0748 | null | 1 | 1 0 | 6 | 27 | "2 2 0 0 0 0" | 3 | 3 | 3 | 1 | 2 | "InChI=1S/C20H31BN2O4/c1-13-15(8-7-11-22-13)18(24)23-17-12-14(25-6)9-10-16(17)21-26-19(2,3)20(4,5)27-21/h9-10,12-13,15,22H,7-8,11H2,1-6H3,(H,23,24)/t13-,15-/m1/s1" | "InChIKey=WETCVCQTLOSTQD-UKRRQHHQSA-N" | "15C7D7DFEAE7AC06" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 238 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100" | "B959AD32FE1CD817" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C@@H:40]3[C@@H:42]([CH2:44][CH2:45][CH2:46][N:47]3[C:48](=[O:49])[O:50][C:51]([CH3:52])([CH3:53])[CH3:54])[C:55](=[O:56])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:55]([C@H:42]3[C@@H:40]([CH3:39])[N:47]([CH2:46][CH2:45][CH2:44]3)[C:48](=[O:49])[O:50][C:51]([CH3:52])([CH3:53])[CH3:54])=[O:56]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C12H21NO4/c1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1!C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3<>C25H39BN2O6/c1-16-18(11-10-14-28(16)22(30)32-23(2,3)4)21(29)27-20-15-17(31-9)12-13-19(20)26-33-24(5,6)25(7,8)34-26/h12-13,15-16,18H,10-11,14H2,1-9H3,(H,27,29)/t16-,18-/m1/s1/d+" | "Long-RInChIKey=SA-FUHFF-TZNCDXAIDIETKV-RKDXNWHRSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--HILMZWHJVMPDRF-SJLPKXTDSA-N" | "Short-RInChIKey=SA-FUHFF-NDOUZSDKTO-HILMZWHJVM-UHFFFADPSC-NJGGV-NBTAL-NUHFF-ZZZ" | "Web-RInChIKey=GOEIHXBMDOOMAUGHQ-NPMARMUPONGFDSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "47DB2743E9555DB5" | "C[C@@H]1[C@@H](CCCN1C(=O)OC(C)(C)C)C(=O)O" | ENAMINE2019Q4 | "EN300-342654" | "InChI=1S/C12H21NO4/c1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1" | "InChIKey=TZNCDXAIDIETKV-RKDXNWHRSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-342654" | 5,930 | plus | 9,415 |
"9E369B0B8941DA53_5C4AE1A8B075033E_6038_DP" | "9E369B0B8941DA53" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CSC(=N3)C4CCNCC4)=O" | "C22H30BN3O4S" | 443.3667 | 5 | 2 | 7 | 109.95 | 0.5455 | 630.2456 | null | 0.5 | 2 0 | 8 | 31 | "0 0 0 0 0 0" | 4 | 4 | 4 | 2 | 2 | "InChI=1S/C22H30BN3O4S/c1-21(2)22(3,4)30-23(29-21)16-7-6-15(28-5)12-17(16)25-19(27)18-13-31-20(26-18)14-8-10-24-11-9-14/h6-7,12-14,24H,8-11H2,1-5H3,(H,25,27)" | "InChIKey=VIFBOKGDDCDXRW-UHFFFAOYSA-N" | "9E369B0B8941DA53" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 315 | "plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100" | "4F2A0A87F4F8DA53" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C:40]([CH3:41])([CH3:42])[O:43][C:44](=[O:45])[N:46]3[CH2:47][CH2:48][CH:49]([CH2:50][CH2:51]3)[C:52]4=[N:53][C:54](=[CH:55][S:56]4)[C:57](=[O:58])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:57]([C:54]3=[CH:55][S:56][C:52](=[N:53]3)[CH:49]4[CH2:48][CH2:47][N:46]([C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[CH2:51][CH2:50]4)=[O:58]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)<>C27H38BN3O6S/c1-25(2,3)35-24(33)31-13-11-17(12-14-31)23-30-21(16-38-23)22(32)29-20-15-18(34-8)9-10-19(20)28-36-26(4,5)27(6,7)37-28/h9-10,15-17H,11-14H2,1-8H3,(H,29,32)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-KIRRXZPLONWSFO-UHFFFAOYSA-N--GVPKKSAPTXMSAQ-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-AIKXSLVOQT-GVPKKSAPTX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=PCDFOQRGGIMIOILJT-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "6108D160AD594508" | "CC(C)(C)OC(=O)N1CCC(CC1)C2=NC(=CS2)C(=O)O" | ENAMINE2019Q4 | "EN300-343475" | "InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)" | "InChIKey=KIRRXZPLONWSFO-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-343475" | 5,930 | plus | 9,416 |
"C5391F9B2FB6B56E_6717E580AF6A4945_6038_UN" | "C5391F9B2FB6B56E" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=C(C=CS3)CC#N" | "C20H23BN2O4S" | 398.2827 | 5 | 1 | 6 | 108.82 | 0.4 | 618.9403 | null | 0.5 | 0 0 | 7 | 28 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C20H23BN2O4S/c1-19(2)20(3,4)27-21(26-19)15-7-6-14(25-5)12-16(15)23-18(24)17-13(8-10-22)9-11-28-17/h6-7,9,11-12H,8H2,1-5H3,(H,23,24)" | "InChIKey=YSPWDSJKQYKBIA-UHFFFAOYSA-N" | "C5391F9B2FB6B56E" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 245 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100" | "DACBB56DE00E4733" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[C:43]([CH:44]=[CH:45][S:46]3)[CH2:47][C:48]#[N:49])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[C:43]([CH:44]=[CH:45][S:46]3)[CH2:47][C:48]#[N:49]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H5NO2S/c8-3-1-5-2-4-11-6(5)7(9)10/h2,4H,1H2,(H,9,10)<>C20H23BN2O4S/c1-19(2)20(3,4)27-21(26-19)15-7-6-14(25-5)12-16(15)23-18(24)17-13(8-10-22)9-11-28-17/h6-7,9,11-12H,8H2,1-5H3,(H,23,24)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-NANWJZXDOOIELU-UHFFFAOYSA-N--YSPWDSJKQYKBIA-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-XFPMJOOCNQ-YSPWDSJKQY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=XZSSSTNHXIPCSXXAV-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "5A55D548B2460F73" | "OC(=O)C1=C(C=CS1)CC#N" | ENAMINE2019Q4 | "EN300-343987" | "InChI=1S/C7H5NO2S/c8-3-1-5-2-4-11-6(5)7(9)10/h2,4H,1H2,(H,9,10)" | "InChIKey=NANWJZXDOOIELU-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-343987" | 5,930 | plus | 9,417 |
"C3DBF42732BA382F_FE643E388B372102_6038_UN" | "C3DBF42732BA382F" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=CN=C(NC3=O)C4CCC4" | "C22H28BN3O5" | 425.2903 | 5 | 2 | 6 | 98.25 | 0.5 | 788.9681 | null | 1 | 0 0 | 8 | 31 | "0 0 0 0 0 0" | 4 | 4 | 4 | 1 | 3 | "InChI=1S/C22H28BN3O5/c1-21(2)22(3,4)31-23(30-21)16-10-9-14(29-5)11-17(16)25-19(27)15-12-24-18(26-20(15)28)13-7-6-8-13/h9-13H,6-8H2,1-5H3,(H,25,27)(H,24,26,28)" | "InChIKey=NYNNBTVBWLJMLR-UHFFFAOYSA-N" | "E55D16B3A6D4A598" | null | null | 0 | "" | "0 0 0 0 1 0" | null | null | 265 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100" | "F3A7ACEDDC86A2B9" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([C:42]3=[CH:43][N:44]=[C:45]([NH:46][C:47]3=[O:48])[CH:49]4[CH2:50][CH2:51][CH2:52]4)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[C:42]3=[CH:43][N:44]=[C:45]([NH:46][C:47]3=[O:48])[CH:49]4[CH2:50][CH2:51][CH2:52]4" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C9H10N2O3/c12-8-6(9(13)14)4-10-7(11-8)5-2-1-3-5/h4-5H,1-3H2,(H,13,14)(H,10,11,12)<>C22H28BN3O5/c1-21(2)22(3,4)31-23(30-21)16-10-9-14(29-5)11-17(16)25-19(27)15-12-24-18(26-20(15)28)13-7-6-8-13/h9-13H,6-8H2,1-5H3,(H,25,27)(H,24,26,28)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-WEWUNSFPVIQZFI-UHFFFAOYSA-N--NYNNBTVBWLJMLR-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-JSGJIUGDKB-NYNNBTVBWL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=KQDCUWZDRIMEJHCSQ-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "C3260EF0961B6734" | "OC(=O)C1=CN=C(NC1=O)C2CCC2" | ENAMINE2019Q4 | "EN300-363153" | "InChI=1S/C9H10N2O3/c12-8-6(9(13)14)4-10-7(11-8)5-2-1-3-5/h4-5H,1-3H2,(H,13,14)(H,10,11,12)" | "InChIKey=WEWUNSFPVIQZFI-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-363153" | 5,930 | plus | 9,418 |
"A947C48C258AB81D_501F668B455EB6C5_6038_UN" | "A947C48C258AB81D" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C[C@@H](C)C=C)=O" | "C19H28BNO4" | 345.2445 | 6 | 1 | 4 | 56.79 | 0.5263 | 477.8158 | null | 1 | 0 0 | 5 | 25 | "1 1 0 0 0 0" | 2 | 2 | 2 | 1 | 1 | "InChI=1S/C19H28BNO4/c1-8-13(2)11-17(22)21-16-12-14(23-7)9-10-15(16)20-24-18(3,4)19(5,6)25-20/h8-10,12-13H,1,11H2,2-7H3,(H,21,22)/t13-/m0/s1" | "InChIKey=MNLRVKYXGNJMBU-ZDUSSCGKSA-N" | "58FCB1DAA9A0421C" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 225 | "aniline_acyl_newd 25 non_allowed_atom 100 non_allowed_atom_in_main_fragment 100" | "0521DF261C978DFE" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][C@H:40]([CH2:42][C:43](=[O:44])O)[CH:46]=[CH2:47]>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:43]([CH2:42][C@@H:40]([CH3:39])[CH:46]=[CH2:47])=[O:44]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m0/s1<>C19H28BNO4/c1-8-13(2)11-17(22)21-16-12-14(23-7)9-10-15(16)20-24-18(3,4)19(5,6)25-20/h8-10,12-13H,1,11H2,2-7H3,(H,21,22)/t13-/m0/s1/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-QNPZXLANENFTFK-YFKPBYRVSA-N--MNLRVKYXGNJMBU-ZDUSSCGKSA-N" | "Short-RInChIKey=SA-FUHFF-DSZLZSNCPR-MNLRVKYXGN-UHFFFADPSC-NRSFB-NRSOH-NUHFF-ZZZ" | "Web-RInChIKey=CEIOMHFGGRKXEWXAU-NVNYDUPKNKNPJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "6D5D56435872F0F3" | "C[C@H](CC(=O)O)C=C" | ENAMINE2019Q4 | "EN300-364913" | "InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m0/s1" | "InChIKey=QNPZXLANENFTFK-YFKPBYRVSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-364913" | 5,930 | plus | 9,419 |
"3DBC5AF4B60725AB_747F375564E81F93_6038_UN" | "3DBC5AF4B60725AB" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C([N](COCC)N=N3)N)=O" | "C19H28BN5O5" | 417.2707 | 7 | 2 | 8 | 122.75 | 0.5263 | 593.8642 | null | 0.5 | 3 0 | 9 | 30 | "0 0 0 0 0 0" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C19H28BN5O5/c1-7-28-11-25-16(21)15(23-24-25)17(26)22-14-10-12(27-6)8-9-13(14)20-29-18(2,3)19(4,5)30-20/h8-10H,7,11,21H2,1-6H3,(H,22,26)" | "InChIKey=QIHOFDFHCZRGAG-UHFFFAOYSA-N" | "3DBC5AF4B60725AB" | null | null | 0 | "" | "0 0 0 0 0 0" | null | null | 458 | "plus 100 aniline_acyl_newd 25 aminal_acyclic 100 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100" | "1E0F057811CCA98B" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[CH3:39][CH2:40][O:41][CH2:42][N:43]3[N:44]=[N:45][C:46](=[C:47]3[NH2:48])[C:49](=[O:50])O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:49]([C:46]3=[C:47]([N:43]([CH2:42][O:41][CH2:40][CH3:39])[N:44]=[N:45]3)[NH2:48])=[O:50]" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C6H10N4O3/c1-2-13-3-10-5(7)4(6(11)12)8-9-10/h2-3,7H2,1H3,(H,11,12)<>C19H28BN5O5/c1-7-28-11-25-16(21)15(23-24-25)17(26)22-14-10-12(27-6)8-9-13(14)20-29-18(2,3)19(4,5)30-20/h8-10H,7,11,21H2,1-6H3,(H,22,26)/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-NXHOCXMQYORNGR-UHFFFAOYSA-N--QIHOFDFHCZRGAG-UHFFFAOYSA-N" | "Short-RInChIKey=SA-FUHFF-MLIQUCPQDN-QIHOFDFHCZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ" | "Web-RInChIKey=YLAYPNBPHPKSQFYRJ-NUHFFFADPSCTJSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "493D079D79C459A5" | "CCOC[N]1N=NC(=C1N)C(=O)O" | ENAMINE2019Q4 | "EN300-364919" | "InChI=1S/C6H10N4O3/c1-2-13-3-10-5(7)4(6(11)12)8-9-10/h2-3,7H2,1H3,(H,11,12)" | "InChIKey=NXHOCXMQYORNGR-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-364919" | 5,930 | plus | 9,420 |
"61C2BE7FED71D913_4A5B2C7B9E3B3A76_6038_UN" | "61C2BE7FED71D913" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C=CC3=CSC=C3" | "C20H24BNO4S" | 385.2839 | 5 | 1 | 5 | 85.03 | 0.35 | 552.185 | null | 0.5 | 0 0 | 6 | 27 | "0 0 0 1 0 1" | 3 | 3 | 3 | 2 | 1 | "InChI=1S/C20H24BNO4S/c1-19(2)20(3,4)26-21(25-19)16-8-7-15(24-5)12-17(16)22-18(23)9-6-14-10-11-27-13-14/h6-13H,1-5H3,(H,22,23)/b9-6+" | "InChIKey=CJPGHLQYHWOGQC-RMKNXTFCSA-N" | "61C2BE7FED71D913" | null | null | 0 | "" | "0 1 0 0 0 0" | null | null | 238 | "aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100" | "13BCA10889B110A3" | "[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH2:18].[C:40](=[O:41])([CH:42]=[CH:43][C:44]3=[CH:45][S:46][CH:47]=[CH:48]3)O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[NH:18][C:40](=[O:41])[CH:42]=[CH:43][C:44]3=[CH:45][S:46][CH:47]=[CH:48]3" | Ester or Amide or Thiolester Formation | 6,038 | 86 | 0 | "" | "{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}" | "{} {}" | "" | 0 | 0 | 0 | "RInChI=1.00.1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3!C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)<>C20H24BNO4S/c1-19(2)20(3,4)26-21(25-19)16-8-7-15(24-5)12-17(16)22-18(23)9-6-14-10-11-27-13-14/h6-13H,1-5H3,(H,22,23)/b9-6+/d+" | "Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-VYRYYUKILKRGDN-UHFFFAOYSA-N--CJPGHLQYHWOGQC-RMKNXTFCSA-N" | "Short-RInChIKey=SA-FUHFF-AZQGUQQQQX-CJPGHLQYHW-UHFFFADPSC-NUHFF-NHSZW-NUHFF-ZZZ" | "Web-RInChIKey=QDGYZHSYJCZTHCLPS-NBRXDNNOXVHARSA" | "3D4230C81D2C4636" | "COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)N" | ENAMINE2019Q4 | "EN300-1654459" | "InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-6-9(16-5)8-11(10)15/h6-8H,15H2,1-5H3" | "InChIKey=AVWZIIGPVFTKIE-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-1654459" | "77191CB383177C40" | "OC(=O)C=CC1=CSC=C1" | ENAMINE2019Q4 | "EN300-364942" | "InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)" | "InChIKey=VYRYYUKILKRGDN-UHFFFAOYSA-N" | 0 | 0 | "www.enaminestore.com/catalog/EN300-364942" | 5,930 | plus | 9,421 |
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