nampg/S68 · Datasets at Hugging Face

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-365592"

5,930

plus

9,373

"270126E0EE362160_60AAC54CC3FD5732_6038_UN"

"270126E0EE362160"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=COC4=C3C=CC(=C4Cl)Cl"

"C23H24BCl2NO5"

476.1623

5

1

5

69.93

0.3478

679.2979

null

0.6667

0 0

6

32

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C23H24BCl2NO5/c1-22(2)23(3,4)32-24(31-22)16-8-6-14(29-5)11-18(16)27-19(28)10-13-12-30-21-15(13)7-9-17(25)20(21)26/h6-9,11-12H,10H2,1-5H3,(H,27,28)"

"InChIKey=YYRRBTGPNUAYJF-UHFFFAOYSA-N"

"270126E0EE362160"

null

0

""

"0 0 0 0 0 0"

null

322

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 46.6667 furan 50 non_allowed_atom_in_main_fragment 100"

"5D51111A3F222BE5"

"[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][O:45][C:46]4=[C:47]3[CH:48]=[CH:49][C:50](=[C:51]4[Cl:52])[Cl: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:40](=[O:41])[CH2:42][C:43]3=[CH:44][O:45][C:46]4=[C:47]3[CH:48]=[CH:49][C:50](=[C:51]4[Cl:52])[Cl: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

"RInChI=1.00.1S/C10H6Cl2O3/c11-7-2-1-6-5(3-8(13)14)4-15-10(6)9(7)12/h1-2,4H,3H2,(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<>C23H24BCl2NO5/c1-22(2)23(3,4)32-24(31-22)16-8-6-14(29-5)11-18(16)27-19(28)10-13-12-30-21-15(13)7-9-17(25)20(21)26/h6-9,11-12H,10H2,1-5H3,(H,27,28)/d+"

"Long-RInChIKey=SA-FUHFF-IPCDXAMYEQJHCQ-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--YYRRBTGPNUAYJF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JDCSIIGLJP-YYRRBTGPNU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HVIHBGSGLDIRPGBRR-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

"www.enaminestore.com/catalog/EN300-1654459"

"5DE8F584DED11104"

"OC(=O)CC1=COC2=C1C=CC(=C2Cl)Cl"

ENAMINE2019Q4

"EN300-344746"

"InChI=1S/C10H6Cl2O3/c11-7-2-1-6-5(3-8(13)14)4-15-10(6)9(7)12/h1-2,4H,3H2,(H,13,14)"

"InChIKey=IPCDXAMYEQJHCQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-344746"

5,930

plus

9,374

"8452F541FE8C5BCC_EEC6C4B0E3FBBF52_6038_UN"

"8452F541FE8C5BCC"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3CC3C4CC4C)=O"

"C21H30BNO4"

371.2823

5

1

4

56.79

0.6667

578.7307

null

1

0 0

5

27

"4 0 4 0 0 0"

4

1

3

"InChI=1S/C21H30BNO4/c1-12-9-14(12)15-11-16(15)19(24)23-18-10-13(25-6)7-8-17(18)22-26-20(2,3)21(4,5)27-22/h7-8,10,12,14-16H,9,11H2,1-6H3,(H,23,24)"

"InChIKey=BRAXNUDFEPUREL-UHFFFAOYSA-N"

"8452F541FE8C5BCC"

null

0

""

"0 0 0 0 0 0"

null

238

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100"

"CCC65C663DC61195"

"[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]3[CH2:41][CH:42]3[CH:43]4[CH2:44][CH:45]4[C:46](=[O:47])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:46]([CH:45]3[CH2:44][CH:43]3[CH:42]4[CH2:41][CH:40]4[CH3:39])=[O:47]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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/c1-4-2-5(4)6-3-7(6)8(9)10/h4-7H,2-3H2,1H3,(H,9,10)<>C21H30BNO4/c1-12-9-14(12)15-11-16(15)19(24)23-18-10-13(25-6)7-8-17(18)22-26-20(2,3)21(4,5)27-22/h7-8,10,12,14-16H,9,11H2,1-6H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-DSTDHBHQZMEDCT-UHFFFAOYSA-N--BRAXNUDFEPUREL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UGEWYVVCMW-BRAXNUDFEP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ATMOPUSHXLTSFXFYA-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

"www.enaminestore.com/catalog/EN300-1654459"

"D384F478FED7F964"

"CC1CC1C2CC2C(=O)O"

ENAMINE2019Q4

"EN300-344755"

"InChI=1S/C8H12O2/c1-4-2-5(4)6-3-7(6)8(9)10/h4-7H,2-3H2,1H3,(H,9,10)"

"InChIKey=DSTDHBHQZMEDCT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-344755"

5,930

plus

9,375

"6F3110EDBC921DED_533F0BEA8D8F49DA_6038_UN"

"6F3110EDBC921DED"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3=CN=C(C(OC)=O)C=C3)=O"

"C22H27BN2O6"

426.2751

7

1

7

95.98

0.4091

641.9124

null

0.5

1 0

8

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C22H27BN2O6/c1-21(2)22(3,4)31-23(30-21)16-9-8-15(28-5)12-18(16)25-19(26)11-14-7-10-17(24-13-14)20(27)29-6/h7-10,12-13H,11H2,1-6H3,(H,25,26)"

"InChIKey=ATTZXRQDNDJSQZ-UHFFFAOYSA-N"

"6F3110EDBC921DED"

null

0

""

"0 0 0 0 0 0"

null

300

"aniline_acyl_newd 25 ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"1ABA5463E956E402"

"[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:43]3=[N:44][CH:45]=[C:46]([CH:47]=[CH:48]3)[CH2:49][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]([CH2:49][C:46]3=[CH:45][N:44]=[C:43]([C:41]([O:40][CH3:39])=[O:42])[CH:48]=[CH:47]3)=[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

"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!C9H9NO4/c1-14-9(13)7-3-2-6(5-10-7)4-8(11)12/h2-3,5H,4H2,1H3,(H,11,12)<>C22H27BN2O6/c1-21(2)22(3,4)31-23(30-21)16-9-8-15(28-5)12-18(16)25-19(26)11-14-7-10-17(24-13-14)20(27)29-6/h7-10,12-13H,11H2,1-6H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-XWJOLQAIRZCNNT-UHFFFAOYSA-N--ATTZXRQDNDJSQZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VPQRWHCCHZ-ATTZXRQDND-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QFZVMRKPMQOEEKBCY-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

"www.enaminestore.com/catalog/EN300-1654459"

"6E7D3B2290A30FEC"

"COC(=O)C1=NC=C(C=C1)CC(=O)O"

ENAMINE2019Q4

"EN300-344863"

"InChI=1S/C9H9NO4/c1-14-9(13)7-3-2-6(5-10-7)4-8(11)12/h2-3,5H,4H2,1H3,(H,11,12)"

"InChIKey=XWJOLQAIRZCNNT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-344863"

5,930

plus

9,376

"53E9DE95894BFF19_CF10B0C96BBB382A_6038_UN"

"53E9DE95894BFF19"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=C[N]4C(=N3)C=CC(=C4)F"

"C22H25BFN3O4"

425.2656

5

1

6

74.09

0.3636

650.6673

null

0.5

1 0

7

31

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C22H25BFN3O4/c1-21(2)22(3,4)31-23(30-21)17-8-7-16(29-5)11-18(17)26-20(28)10-15-13-27-12-14(24)6-9-19(27)25-15/h6-9,11-13H,10H2,1-5H3,(H,26,28)"

"InChIKey=AJAQSZYPEYQUMI-UHFFFAOYSA-N"

"53E9DE95894BFF19"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"D1861BC4F2598C32"

"[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][N:45]4[C:46](=[N:47]3)[CH:48]=[CH:49][C:50](=[CH:51]4)[F:52])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][N:45]4[C:46](=[N:47]3)[CH:48]=[CH:49][C:50](=[CH:51]4)[F:52]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C9H7FN2O2/c10-6-1-2-8-11-7(3-9(13)14)5-12(8)4-6/h1-2,4-5H,3H2,(H,13,14)<>C22H25BFN3O4/c1-21(2)22(3,4)31-23(30-21)17-8-7-16(29-5)11-18(17)26-20(28)10-15-13-27-12-14(24)6-9-19(27)25-15/h6-9,11-13H,10H2,1-5H3,(H,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-BCEIVHFHEKSKDX-UHFFFAOYSA-N--AJAQSZYPEYQUMI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NWWMYGOWTS-AJAQSZYPEY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MRSSGZRIKWECGOGSY-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

"www.enaminestore.com/catalog/EN300-1654459"

"F252800176977E1C"

"OC(=O)CC1=C[N]2C(=N1)C=CC(=C2)F"

ENAMINE2019Q4

"EN300-344870"

"InChI=1S/C9H7FN2O2/c10-6-1-2-8-11-7(3-9(13)14)5-12(8)4-6/h1-2,4-5H,3H2,(H,13,14)"

"InChIKey=BCEIVHFHEKSKDX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-344870"

5,930

plus

9,377

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-259848"

5,930

plus

9,379

"3333819D3755A54F_EED1EE87A2FDC9D8_6038_UN"

"3333819D3755A54F"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CCCC3(C)N=N3)=O"

"C19H28BN3O4"

373.2579

7

1

6

81.51

0.6316

573.5038

null

1

0 0

7

27

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C19H28BN3O4/c1-17(2)18(3,4)27-20(26-17)14-10-9-13(25-6)12-15(14)21-16(24)8-7-11-19(5)22-23-19/h9-10,12H,7-8,11H2,1-6H3,(H,21,24)"

"InChIKey=YTHQZOCOFFBRHI-UHFFFAOYSA-N"

"3333819D3755A54F"

null

0

""

"0 0 0 0 0 0"

null

538

"het_3mem_ring 100 diazo_cyclic 100 aniline_acyl_newd 25 aziridine 100 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100"

"116DDB7B98AD068D"

"[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]3([CH2:41][CH2:42][CH2:43][C:44](=[O:45])O)[N:47]=[N:48]3>>[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:44]([CH2:43][CH2:42][CH2:41][C:40]3([CH3:39])[N:47]=[N:48]3)=[O:45]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C6H10N2O2/c1-6(7-8-6)4-2-3-5(9)10/h2-4H2,1H3,(H,9,10)<>C19H28BN3O4/c1-17(2)18(3,4)27-20(26-17)14-10-9-13(25-6)12-15(14)21-16(24)8-7-11-19(5)22-23-19/h9-10,12H,7-8,11H2,1-6H3,(H,21,24)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-GTNAKSVTKFGFQV-UHFFFAOYSA-N--YTHQZOCOFFBRHI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YCGIZDKQLW-YTHQZOCOFF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KVGHTYDOZVRYHSPWE-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

"www.enaminestore.com/catalog/EN300-1654459"

"D393DE4FBFD18FEE"

"CC1(CCCC(=O)O)N=N1"

ENAMINE2019Q4

"EN300-365848"

"InChI=1S/C6H10N2O2/c1-6(7-8-6)4-2-3-5(9)10/h2-4H2,1H3,(H,9,10)"

"InChIKey=GTNAKSVTKFGFQV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365848"

5,930

plus

9,380

"F3E0CADE313EC236_E83299741C879976_6038_UN"

"F3E0CADE313EC236"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC(=C(COC)C=C3)F)=O"

"C22H27BFNO5"

415.2674

6

1

6

66.02

0.4091

588.077

null

1

0 0

7

30

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C22H27BFNO5/c1-21(2)22(3,4)30-23(29-21)17-10-9-16(28-6)12-19(17)25-20(26)14-7-8-15(13-27-5)18(24)11-14/h7-12H,13H2,1-6H3,(H,25,26)"

"InChIKey=TWPJSICGRAYUIS-UHFFFAOYSA-N"

"F3E0CADE313EC236"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"1FE61990FDF43A37"

"[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][CH2:41][C:42]3=[C:43]([CH:44]=[C:45]([CH:46]=[CH:47]3)[C:48](=[O:49])O)[F: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=[CH:44][C:43](=[C:42]([CH2:41][O:40][CH3:39])[CH:47]=[CH:46]3)[F: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

"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!C9H9FO3/c1-13-5-7-3-2-6(9(11)12)4-8(7)10/h2-4H,5H2,1H3,(H,11,12)<>C22H27BFNO5/c1-21(2)22(3,4)30-23(29-21)17-10-9-16(28-6)12-19(17)25-20(26)14-7-8-15(13-27-5)18(24)11-14/h7-12H,13H2,1-6H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-RTMKJBUFKULHHT-UHFFFAOYSA-N--TWPJSICGRAYUIS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JIDKRPAANX-TWPJSICGRA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XTHBJMMRQPPYBVBXU-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

"www.enaminestore.com/catalog/EN300-1654459"

"D570A9BC01ABDF40"

"COCC1=C(C=C(C=C1)C(=O)O)F"

ENAMINE2019Q4

"EN300-344907"

"InChI=1S/C9H9FO3/c1-13-5-7-3-2-6(9(11)12)4-8(7)10/h2-4H,5H2,1H3,(H,11,12)"

"InChIKey=RTMKJBUFKULHHT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-344907"

5,930

plus

9,381

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-331779"

5,930

plus

9,386

"373B7650FC350C66_699EBE34DA130613_6038_UN"

"373B7650FC350C66"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=CC=C(C=C3)OCC4=CC=NC=C4"

"C27H31BN2O5"

474.3623

8

1

6

78.91

0.3333

675.0591

null

0.6667

1 0

7

35

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C27H31BN2O5/c1-26(2)27(3,4)35-28(34-26)23-11-10-22(32-5)17-24(23)30-25(31)16-19-6-8-21(9-7-19)33-18-20-12-14-29-15-13-20/h6-15,17H,16,18H2,1-5H3,(H,30,31)"

"InChIKey=WUDQXFYYSDRRMQ-UHFFFAOYSA-N"

"373B7650FC350C66"

null

0

""

"0 0 0 0 0 0"

null

292

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 66.6667 non_allowed_atom_in_main_fragment 100"

"0FD0A52A44F23DBF"

"[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][CH:45]=[C:46]([CH:47]=[CH:48]3)[O:49][CH2:50][C:51]4=[CH:52][CH:53]=[N:54][CH:55]=[CH:56]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][CH:45]=[C:46]([CH:47]=[CH:48]3)[O:49][CH2:50][C:51]4=[CH:52][CH:53]=[N:54][CH:55]=[CH:56]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

"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!C14H13NO3/c16-14(17)9-11-1-3-13(4-2-11)18-10-12-5-7-15-8-6-12/h1-8H,9-10H2,(H,16,17)<>C27H31BN2O5/c1-26(2)27(3,4)35-28(34-26)23-11-10-22(32-5)17-24(23)30-25(31)16-19-6-8-21(9-7-19)33-18-20-12-14-29-15-13-20/h6-15,17H,16,18H2,1-5H3,(H,30,31)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-LXWPGMRTGJBDEN-UHFFFAOYSA-N--WUDQXFYYSDRRMQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RJBQVPFEFJ-WUDQXFYYSD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VZANHNCTSFYHBQFSY-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

"www.enaminestore.com/catalog/EN300-1654459"

"54DC8EFCC73F4025"

"OC(=O)CC1=CC=C(C=C1)OCC2=CC=NC=C2"

ENAMINE2019Q4

"EN300-366254"

"InChI=1S/C14H13NO3/c16-14(17)9-11-1-3-13(4-2-11)18-10-12-5-7-15-8-6-12/h1-8H,9-10H2,(H,16,17)"

"InChIKey=LXWPGMRTGJBDEN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-366254"

5,930

plus

9,387

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-345170"

5,930

plus

9,388

"45063F3A0015D5CF_66024F5A0DB9CC14_6038_UN"

"45063F3A0015D5CF"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=C([NH]N=C3)C4CCCO4"

"C21H28BN3O5"

413.2793

5

2

6

94.7

0.5238

617.7631

null

0.5

1 0

8

30

"1 0 1 0 0 0"

4

2

"InChI=1S/C21H28BN3O5/c1-20(2)21(3,4)30-22(29-20)15-9-8-13(27-5)11-16(15)24-19(26)14-12-23-25-18(14)17-7-6-10-28-17/h8-9,11-12,17H,6-7,10H2,1-5H3,(H,23,25)(H,24,26)"

"InChIKey=SHKCSPISWGTABV-UHFFFAOYSA-N"

"45063F3A0015D5CF"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"D81C625C1B24CF17"

"[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]([NH:44][N:46]=[CH:47]3)[CH:48]4[CH2:49][CH2:50][CH2:51][O: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=[C:43]([NH:44][N:46]=[CH:47]3)[CH:48]4[CH2:49][CH2:50][CH2:51][O: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

"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!C8H10N2O3/c11-8(12)5-4-9-10-7(5)6-2-1-3-13-6/h4,6H,1-3H2,(H,9,10)(H,11,12)<>C21H28BN3O5/c1-20(2)21(3,4)30-22(29-20)15-9-8-13(27-5)11-16(15)24-19(26)14-12-23-25-18(14)17-7-6-10-28-17/h8-9,11-12,17H,6-7,10H2,1-5H3,(H,23,25)(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-NNAGWVJAESEBCH-UHFFFAOYSA-N--SHKCSPISWGTABV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HMJFJYKEWY-SHKCSPISWG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FVKUHWYQIGXPOHHEP-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

"www.enaminestore.com/catalog/EN300-1654459"

"5B407F9210958A22"

"OC(=O)C1=C([NH]N=C1)C2CCCO2"

ENAMINE2019Q4

"EN300-345314"

"InChI=1S/C8H10N2O3/c11-8(12)5-4-9-10-7(5)6-2-1-3-13-6/h4,6H,1-3H2,(H,9,10)(H,11,12)"

"InChIKey=NNAGWVJAESEBCH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345314"

5,930

plus

9,389

"E80A2C7478E5E6C4_E0671F32BB99B4CC_6038_UN"

"E80A2C7478E5E6C4"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C4=CC=C(C3=NC=N[N]3CC)C=C4)=O"

"C24H29BN4O4"

448.3275

6

1

6

87.5

0.375

669.3754

null

0.6667

2 0

7

33

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C24H29BN4O4/c1-7-29-21(26-15-27-29)16-8-10-17(11-9-16)22(30)28-20-14-18(31-6)12-13-19(20)25-32-23(2,3)24(4,5)33-25/h8-15H,7H2,1-6H3,(H,28,30)"

"InChIKey=BGSZUCHKAADFTG-UHFFFAOYSA-N"

"E80A2C7478E5E6C4"

null

0

""

"0 0 0 0 0 0"

null

328

"plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100"

"60E68FB494A4F28B"

"[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][N:41]3[N:42]=[CH:43][N:44]=[C:45]3[C:46]4=[CH:47][CH:48]=[C:49]([CH:50]=[CH:51]4)[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]([C:49]4=[CH:48][CH:47]=[C:46]([C:45]3=[N:44][CH:43]=[N:42][N:41]3[CH2:40][CH3:39])[CH:51]=[CH:50]4)=[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

"RInChI=1.00.1S/C11H11N3O2/c1-2-14-10(12-7-13-14)8-3-5-9(6-4-8)11(15)16/h3-7H,2H2,1H3,(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<>C24H29BN4O4/c1-7-29-21(26-15-27-29)16-8-10-17(11-9-16)22(30)28-20-14-18(31-6)12-13-19(20)25-32-23(2,3)24(4,5)33-25/h8-15H,7H2,1-6H3,(H,28,30)/d+"

"Long-RInChIKey=SA-FUHFF-YVKQEMBQIYZDNG-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--BGSZUCHKAADFTG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HUZYRWOZVL-BGSZUCHKAA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HTEKIRBEQHGZGPIGM-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

"www.enaminestore.com/catalog/EN300-1654459"

"DD252FFAA6B5F2FA"

"CC[N]1N=CN=C1C2=CC=C(C=C2)C(=O)O"

ENAMINE2019Q4

"EN300-345318"

"InChI=1S/C11H11N3O2/c1-2-14-10(12-7-13-14)8-3-5-9(6-4-8)11(15)16/h3-7H,2H2,1H3,(H,15,16)"

"InChIKey=YVKQEMBQIYZDNG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345318"

5,930

plus

9,390

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-343534"

5,930

plus

9,391

"5AC646A6C069A12D_24D5EA64B6F1A4E2_6038_UN"

"5AC646A6C069A12D"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC(=C(C=C3)C)C(OC)=O)=O"

"C23H28BNO6"

425.2873

6

1

6

83.09

0.3913

652.4521

null

1

0 0

7

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C23H28BNO6/c1-14-8-9-15(12-17(14)21(27)29-7)20(26)25-19-13-16(28-6)10-11-18(19)24-30-22(2,3)23(4,5)31-24/h8-13H,1-7H3,(H,25,26)"

"InChIKey=IWXNEYOZZPVQOG-UHFFFAOYSA-N"

"5AC646A6C069A12D"

null

0

""

"0 0 0 0 0 0"

null

300

"aniline_acyl_newd 25 ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"22B2CE526C45CD71"

"[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:43]3=[C:44]([CH:45]=[CH:46][C:47](=[CH:48]3)[C:49](=[O:50])O)[CH3:52]>>[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:49]([C:47]3=[CH:48][C:43](=[C:44]([CH:45]=[CH:46]3)[CH3:52])[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

"RInChI=1.00.1S/C10H10O4/c1-6-3-4-7(9(11)12)5-8(6)10(13)14-2/h3-5H,1-2H3,(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<>C23H28BNO6/c1-14-8-9-15(12-17(14)21(27)29-7)20(26)25-19-13-16(28-6)10-11-18(19)24-30-22(2,3)23(4,5)31-24/h8-13H,1-7H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-FLYZXCACBSFFHE-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--IWXNEYOZZPVQOG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UJBJLMKBMU-IWXNEYOZZP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YUHLSRRJVGNHSYVKB-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

"www.enaminestore.com/catalog/EN300-1654459"

"1997DAACABDDE2D4"

"COC(=O)C1=C(C=CC(=C1)C(=O)O)C"

ENAMINE2019Q4

"EN300-343783"

"InChI=1S/C10H10O4/c1-6-3-4-7(9(11)12)5-8(6)10(13)14-2/h3-5H,1-2H3,(H,11,12)"

"InChIKey=FLYZXCACBSFFHE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-343783"

5,930

plus

9,392

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-345346"

5,930

plus

9,394

"74A252A1E4989CA1_42EB3284876DC9B9_6038_UN"

"74A252A1E4989CA1"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(OCC)C3CCOCC3)=O"

"C22H34BNO6"

419.3237

7

1

6

75.25

0.6818

563.9751

null

1

0 0

7

30

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C22H34BNO6/c1-7-28-19(15-10-12-27-13-11-15)20(25)24-18-14-16(26-6)8-9-17(18)23-29-21(2,3)22(4,5)30-23/h8-9,14-15,19H,7,10-13H2,1-6H3,(H,24,25)"

"InChIKey=YGGQPEASJQJWKP-UHFFFAOYSA-N"

"74A252A1E4989CA1"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"575F2F8E9CB9E1F4"

"[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]([CH:43]3[CH2:44][CH2:45][O:46][CH2:47][CH2:48]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]([CH:42]([O:41][CH2:40][CH3:39])[CH:43]3[CH2:44][CH2:45][O:46][CH2:47][CH2:48]3)=[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

"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(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)<>C22H34BNO6/c1-7-28-19(15-10-12-27-13-11-15)20(25)24-18-14-16(26-6)8-9-17(18)23-29-21(2,3)22(4,5)30-23/h8-9,14-15,19H,7,10-13H2,1-6H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-MXDDTFJWCUTOSQ-UHFFFAOYSA-N--YGGQPEASJQJWKP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IQQSAYTYUC-YGGQPEASJQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NRUJRUPHTMDTLOJIR-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

"www.enaminestore.com/catalog/EN300-1654459"

"7FA9024C9A418F8F"

"CCOC(C1CCOCC1)C(=O)O"

ENAMINE2019Q4

"EN300-345503"

"InChI=1S/C9H16O4/c1-2-13-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)"

"InChIKey=MXDDTFJWCUTOSQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345503"

5,930

plus

9,395

"C0F7332B97EF9462_E9084A582AF2180D_6038_UN"

"C0F7332B97EF9462"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC(=CC(=N3)C)C#N)=O"

"C21H24BN3O4"

393.2483

4

1

6

93.47

0.381

645.5568

null

0.5

1 0

7

29

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C21H24BN3O4/c1-13-9-14(12-23)10-18(24-13)19(26)25-17-11-15(27-6)7-8-16(17)22-28-20(2,3)21(4,5)29-22/h7-11H,1-6H3,(H,25,26)"

"InChIKey=PYNJZBKXTWDGAZ-UHFFFAOYSA-N"

"C0F7332B97EF9462"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"D1CC581E0A5A6193"

"[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]3=[N:41][C:42](=[CH:43][C:44](=[CH:45]3)[C:46]#[N: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]([C:42]3=[CH:43][C:44](=[CH:45][C:40](=[N:41]3)[CH3:39])[C:46]#[N: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

"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!C8H6N2O2/c1-5-2-6(4-9)3-7(10-5)8(11)12/h2-3H,1H3,(H,11,12)<>C21H24BN3O4/c1-13-9-14(12-23)10-18(24-13)19(26)25-17-11-15(27-6)7-8-16(17)22-28-20(2,3)21(4,5)29-22/h7-11H,1-6H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-DVNLNEFMWKXPMI-UHFFFAOYSA-N--PYNJZBKXTWDGAZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VWYDCCQDJR-PYNJZBKXTW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ODXKYXHGYMJKMBCHR-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

"www.enaminestore.com/catalog/EN300-1654459"

"D44A7A9037DE5E3B"

"CC1=NC(=CC(=C1)C#N)C(=O)O"

ENAMINE2019Q4

"EN300-345507"

"InChI=1S/C8H6N2O2/c1-5-2-6(4-9)3-7(10-5)8(11)12/h2-3H,1H3,(H,11,12)"

"InChIKey=DVNLNEFMWKXPMI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345507"

5,930

plus

9,396

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-349431"

5,930

plus

9,397

"C3F74FC2D8703872_8396FC463D90CF09_6038_UN"

"C3F74FC2D8703872"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C[N](C)C4=C3C=CC=C4)=O"

"C23H27BN2O4"

406.2873

4

1

4

61.72

0.3478

626.6926

null

0.6667

0 0

5

30

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C23H27BN2O4/c1-22(2)23(3,4)30-24(29-22)18-12-11-15(28-6)13-19(18)25-21(27)17-14-26(5)20-10-8-7-9-16(17)20/h7-14H,1-6H3,(H,25,27)"

"InChIKey=CVPMRJOKPBLKEO-UHFFFAOYSA-N"

"C3F74FC2D8703872"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"08F0C7871AE17FDB"

"[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][N:40]3[CH:41]=[C:42]([C:43](=[O:44])O)[C:46]4=[C:47]3[CH:48]=[CH:49][CH:50]=[CH:51]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:43]([C:42]3=[CH:41][N:40]([CH3:39])[C:47]4=[C:46]3[CH:51]=[CH:50][CH:49]=[CH:48]4)=[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

"RInChI=1.00.1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(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<>C23H27BN2O4/c1-22(2)23(3,4)30-24(29-22)18-12-11-15(28-6)13-19(18)25-21(27)17-14-26(5)20-10-8-7-9-16(17)20/h7-14H,1-6H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-HVRCLXXJIQTXHC-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--CVPMRJOKPBLKEO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ILSVGZJVGX-CVPMRJOKPB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YFYDTLSYKFGYMYMQV-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

"www.enaminestore.com/catalog/EN300-1654459"

"BED4CC8E20BC893F"

"C[N]1C=C(C(=O)O)C2=C1C=CC=C2"

ENAMINE2019Q4

"EN300-13334"

"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)"

"InChIKey=HVRCLXXJIQTXHC-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13334"

5,930

plus

9,398

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-155899"

5,930

plus

9,404

"3364DAB5ECC13266_1115109880C413A8_6038_UN"

"3364DAB5ECC13266"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C(C)C=CC(=C3C)[N](=O)=O)=O"

"C22H27BN2O6"

426.2751

4

1

6

102.61

0.4091

710.003

null

1

0 0

7

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C22H27BN2O6/c1-13-8-11-18(25(27)28)14(2)19(13)20(26)24-17-12-15(29-7)9-10-16(17)23-30-21(3,4)22(5,6)31-23/h8-12H,1-7H3,(H,24,26)"

"InChIKey=LLQNMDPZQVGVHU-UHFFFAOYSA-N"

"3364DAB5ECC13266"

null

0

""

"0 0 0 0 0 0"

null

525

"abnormal_valence 100 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 nitro 60 non_allowed_atom_in_main_fragment 100"

"EFB94BE6B28CEECB"

"[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]3=[C:41]([C:42](=[C:43]([CH:44]=[CH:45]3)[N:46](=[O:47])=[O: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:41]3=[C:40]([CH3:39])[CH:45]=[CH:44][C:43](=[C:42]3[CH3:49])[N:46](=[O:47])=[O:48])=[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

"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!C9H9NO4/c1-5-3-4-7(10(13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)<>C22H27BN2O6/c1-13-8-11-18(25(27)28)14(2)19(13)20(26)24-17-12-15(29-7)9-10-16(17)23-30-21(3,4)22(5,6)31-23/h8-12H,1-7H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-GOGALNMBJIGJNW-UHFFFAOYSA-N--LLQNMDPZQVGVHU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QTSKXIUHID-LLQNMDPZQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RQCAKVCYGOAWFUHOY-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

"www.enaminestore.com/catalog/EN300-1654459"

"2C5720509DE8559E"

"CC1=C(C(=C(C=C1)[N](=O)=O)C)C(=O)O"

ENAMINE2019Q4

"EN300-175306"

"InChI=1S/C9H9NO4/c1-5-3-4-7(10(13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)"

"InChIKey=GOGALNMBJIGJNW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-175306"

5,930

plus

9,405

"A554F1BCBBC9D1AE_34DFC87886C6EEF7_6038_UN"

"A554F1BCBBC9D1AE"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC4=C[N]3C(=CSC3=N4)C)=O"

"C21H26BN3O4S"

427.3241

5

1

6

102.33

0.4286

635.741

null

0.5

1 0

7

30

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C21H26BN3O4S/c1-13-12-30-19-23-14(11-25(13)19)9-18(26)24-17-10-15(27-6)7-8-16(17)22-28-20(2,3)21(4,5)29-22/h7-8,10-12H,9H2,1-6H3,(H,24,26)"

"InChIKey=FAUFHECJSSSSBZ-UHFFFAOYSA-N"

"A554F1BCBBC9D1AE"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"FCEC5603E2AA9B56"

"[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]3=[CH:41][S:42][C:43]4=[N:44][C:45](=[CH:46][N:47]34)[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][C:45]4=[CH:46][N:47]3[C:40](=[CH:41][S:42][C:43]3=[N:44]4)[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

"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!C8H8N2O2S/c1-5-4-13-8-9-6(2-7(11)12)3-10(5)8/h3-4H,2H2,1H3,(H,11,12)<>C21H26BN3O4S/c1-13-12-30-19-23-14(11-25(13)19)9-18(26)24-17-10-15(27-6)7-8-16(17)22-28-20(2,3)21(4,5)29-22/h7-8,10-12H,9H2,1-6H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-VWMBQSZREIYZLS-UHFFFAOYSA-N--FAUFHECJSSSSBZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HMUFMGFQOS-FAUFHECJSS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QTHFIUUUNVKKMWONV-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

"www.enaminestore.com/catalog/EN300-1654459"

"099DF8B09BEAA8C1"

"CC1=CSC2=NC(=C[N]12)CC(=O)O"

ENAMINE2019Q4

"EN300-318240"

"InChI=1S/C8H8N2O2S/c1-5-4-13-8-9-6(2-7(11)12)3-10(5)8/h3-4H,2H2,1H3,(H,11,12)"

"InChIKey=VWMBQSZREIYZLS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-318240"

5,930

plus

9,406

"C4DB61C6CE1C0CB0_2395FE793F8501A4_6038_UN"

"C4DB61C6CE1C0CB0"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C=CCOC3CCOCC3"

"C22H32BNO6"

417.3079

7

1

6

75.25

0.5909

588.4352

null

1

0 0

7

30

"0 0 0 1 0 1"

3

1

2

"InChI=1S/C22H32BNO6/c1-21(2)22(3,4)30-23(29-21)18-9-8-17(26-5)15-19(18)24-20(25)7-6-12-28-16-10-13-27-14-11-16/h6-9,15-16H,10-14H2,1-5H3,(H,24,25)/b7-6+"

"InChIKey=WNMLVSPNPKGQMS-VOTSOKGWSA-N"

"C4DB61C6CE1C0CB0"

null

0

""

"0 1 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"54467BE9477A318A"

"[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][O:45][CH:46]3[CH2:47][CH2:48][O:49][CH2:50][CH2:51]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][O:45][CH:46]3[CH2:47][CH2:48][O:49][CH2:50][CH2:51]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

"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!C9H14O4/c10-9(11)2-1-5-13-8-3-6-12-7-4-8/h1-2,8H,3-7H2,(H,10,11)<>C22H32BNO6/c1-21(2)22(3,4)30-23(29-21)18-9-8-17(26-5)15-19(18)24-20(25)7-6-12-28-16-10-13-27-14-11-16/h6-9,15-16H,10-14H2,1-5H3,(H,24,25)/b7-6+/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-LGHIRMMFXWARNB-UHFFFAOYSA-N--WNMLVSPNPKGQMS-VOTSOKGWSA-N"

"Short-RInChIKey=SA-FUHFF-JDQKBINWTV-WNMLVSPNPK-UHFFFADPSC-NUHFF-NZMGP-NUHFF-ZZZ"

"Web-RInChIKey=IBWCGAVANGYOMJNSV-NKIYCYZMHLKWQSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"1ED7CEB122A94792"

"OC(=O)C=CCOC1CCOCC1"

ENAMINE2019Q4

"EN300-331795"

"InChI=1S/C9H14O4/c10-9(11)2-1-5-13-8-3-6-12-7-4-8/h1-2,8H,3-7H2,(H,10,11)"

"InChIKey=LGHIRMMFXWARNB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-331795"

5,930

plus

9,407

"9B8CC6F4DD73E3F5_1C957AA0BB1FBF51_6038_DP"

"9B8CC6F4DD73E3F5"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3C4=C(CCN3)C=C(C=C4)C#N)=O"

"C24H28BN3O4"

433.3129

4

2

6

92.61

0.4167

734.7715

null

1

1 0

7

32

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C24H28BN3O4/c1-23(2)24(3,4)32-25(31-23)19-9-7-17(30-5)13-20(19)28-22(29)21-18-8-6-15(14-26)12-16(18)10-11-27-21/h6-9,12-13,21,27H,10-11H2,1-5H3,(H,28,29)"

"InChIKey=SZCUBNIPGVRELJ-UHFFFAOYSA-N"

"9B8CC6F4DD73E3F5"

null

0

""

"0 0 0 0 0 0"

null

272

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 46.6667 non_allowed_atom_in_main_fragment 100"

"FBD389E4DD4ABA90"

"[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]4[CH2:47][CH2:48][C:49]3=[C:50]([CH:51]=[CH:52][C:53](=[CH:54]3)[C:55]#[N:56])[CH:57]4[C:58](=[O:59])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:58]([CH:57]3[C:50]4=[C:49]([CH2:48][CH2:47][N:46]3[C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[CH:54]=[C:53]([CH:52]=[CH:51]4)[C:55]#[N:56])=[O:59]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C16H18N2O4/c1-16(2,3)22-15(21)18-7-6-11-8-10(9-17)4-5-12(11)13(18)14(19)20/h4-5,8,13H,6-7H2,1-3H3,(H,19,20)<>C29H36BN3O6/c1-27(2,3)37-26(35)33-14-13-19-15-18(17-31)9-11-21(19)24(33)25(34)32-23-16-20(36-8)10-12-22(23)30-38-28(4,5)29(6,7)39-30/h9-12,15-16,24H,13-14H2,1-8H3,(H,32,34)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-SPRYNACNFPAEMP-UHFFFAOYSA-N--MYVCZPKAGLOTBU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IFADWSFONG-MYVCZPKAGL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MFHWKGJIULNQLFWSR-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

"www.enaminestore.com/catalog/EN300-1654459"

"21D74A68A633F967"

"CC(C)(C)OC(=O)N2CCC1=C(C=CC(=C1)C#N)C2C(=O)O"

ENAMINE2019Q4

"EN300-332967"

"InChI=1S/C16H18N2O4/c1-16(2,3)22-15(21)18-7-6-11-8-10(9-17)4-5-12(11)13(18)14(19)20/h4-5,8,13H,6-7H2,1-3H3,(H,19,20)"

"InChIKey=SPRYNACNFPAEMP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-332967"

5,930

plus

9,408

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-359842"

5,930

plus

9,409

"485E5FC84A2D20F8_49499D043FA9C127_6038_UN"

"485E5FC84A2D20F8"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@H]3CCC[C@H]3C)=O"

"C20H30BNO4"

359.2713

4

1

4

56.79

0.65

507.9406

null

1

0 0

5

26

"2 2 0 0 0 0"

3

1

2

"InChI=1S/C20H30BNO4/c1-13-8-7-9-15(13)18(23)22-17-12-14(24-6)10-11-16(17)21-25-19(2,3)20(4,5)26-21/h10-13,15H,7-9H2,1-6H3,(H,22,23)/t13-,15-/m1/s1"

"InChIKey=UXACITAAFOMRPU-UKRRQHHQSA-N"

"2CEE797E6BBA0507"

null

0

""

"0 0 0 0 0 0"

null

232

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 6.66667 non_allowed_atom_in_main_fragment 100"

"B3EA452957E701AF"

"[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][CH2:43][CH2:44][C@H:45]3[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]([C@@H:45]3[CH2:44][CH2:43][CH2:42][C@H:40]3[CH3:39])=[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

"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!C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m1/s1<>C20H30BNO4/c1-13-8-7-9-15(13)18(23)22-17-12-14(24-6)10-11-16(17)21-25-19(2,3)20(4,5)26-21/h10-13,15H,7-9H2,1-6H3,(H,22,23)/t13-,15-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-YDUMDNFZGQAOJB-PHDIDXHHSA-N--UXACITAAFOMRPU-UKRRQHHQSA-N"

"Short-RInChIKey=SA-FUHFF-MJRKYQXEXB-UXACITAAFO-UHFFFADPSC-NNRFS-NSCZH-NUHFF-ZZZ"

"Web-RInChIKey=KJEPEVIHGPMCJYNNX-NMJSBGIVRZHSASA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"740BADCC22858711"

"C[C@@H]1CCC[C@H]1C(=O)O"

ENAMINE2019Q4

"EN300-364633"

"InChI=1S/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m1/s1"

"InChIKey=YDUMDNFZGQAOJB-PHDIDXHHSA-N"

0

"www.enaminestore.com/catalog/EN300-364633"

5,930

plus

9,410

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 1 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 0 0 0 0 0"

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

"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

"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

"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

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

0

""

"0 1 0 0 0 0"

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

"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

"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

"www.enaminestore.com/catalog/EN300-364942"

5,930

plus

9,421

"D442EAA622FA5CF4_696D99B80DABAD25_6038_UN"

"D442EAA622FA5CF4"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3=CSC4=C3C=C(C)S4)=O"

"C22H26BNO4S2"

443.3817

5

1

6

113.27

0.4091

632.6271

null

0.3333

0 0

7

30

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C22H26BNO4S2/c1-13-9-16-14(12-29-20(16)30-13)10-19(25)24-18-11-15(26-6)7-8-17(18)23-27-21(2,3)22(4,5)28-23/h7-9,11-12H,10H2,1-6H3,(H,24,25)"

"InChIKey=XSJDTPSUNZOIGU-UHFFFAOYSA-N"

"D442EAA622FA5CF4"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"83D099E890BE299A"

"[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=[CH:41][C:42]3=[C:43]([S:44][CH:45]=[C:46]3[CH2:47][C:48](=[O:49])O)[S:51]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:48]([CH2:47][C:46]3=[CH:45][S:44][C:43]4=[C:42]3[CH:41]=[C:40]([CH3:39])[S:51]4)=[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

"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!C9H8O2S2/c1-5-2-7-6(3-8(10)11)4-12-9(7)13-5/h2,4H,3H2,1H3,(H,10,11)<>C22H26BNO4S2/c1-13-9-16-14(12-29-20(16)30-13)10-19(25)24-18-11-15(26-6)7-8-17(18)23-27-21(2,3)22(4,5)28-23/h7-9,11-12H,10H2,1-6H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-AZNSEOCMXZFVFA-UHFFFAOYSA-N--XSJDTPSUNZOIGU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QEDGBDYGXD-XSJDTPSUNZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JIUKNTBZTJRFFIQXE-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

"www.enaminestore.com/catalog/EN300-1654459"

"542FA9701087EB13"

"CC2=CC1=C(SC=C1CC(=O)O)S2"

ENAMINE2019Q4

"EN300-365072"

"InChI=1S/C9H8O2S2/c1-5-2-7-6(3-8(10)11)4-12-9(7)13-5/h2,4H,3H2,1H3,(H,10,11)"

"InChIKey=AZNSEOCMXZFVFA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365072"

5,930

plus

9,422

"E8408627C67FF7F9_4D5C2B9FB6FDBD95_6038_DP"

"E8408627C67FF7F9"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CCNCC3CC3)=O"

"C20H31BN2O4"

374.2859

8

2

5

68.82

0.65

508.1111

null

1

1 0

6

27

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C20H31BN2O4/c1-19(2)20(3,4)27-21(26-19)16-9-8-15(25-5)12-17(16)23-18(24)10-11-22-13-14-6-7-14/h8-9,12,14,22H,6-7,10-11,13H2,1-5H3,(H,23,24)"

"InChIKey=VHBPKVVFNGPGSW-UHFFFAOYSA-N"

"E8408627C67FF7F9"

null

0

""

"0 0 0 0 0 0"

null

338

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 reverse_michael 100 non_allowed_atom_in_main_fragment 100"

"5874F1721D6FA55A"

"[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]([CH2:47][CH2:48][C:49](=[O:50])O)[CH2:52][CH:53]3[CH2:54][CH2:55]3>>[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][CH2:47][N:46]([C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[CH2:52][CH:53]3[CH2:54][CH2:55]3)=[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

"RInChI=1.00.1S/C12H21NO4/c1-12(2,3)17-11(16)13(7-6-10(14)15)8-9-4-5-9/h9H,4-8H2,1-3H3,(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<>C25H39BN2O6/c1-23(2,3)32-22(30)28(16-17-9-10-17)14-13-21(29)27-20-15-18(31-8)11-12-19(20)26-33-24(4,5)25(6,7)34-26/h11-12,15,17H,9-10,13-14,16H2,1-8H3,(H,27,29)/d+"

"Long-RInChIKey=SA-FUHFF-SPXZQBLVCSTGMD-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--MBICQDFWIPWNLT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KYTNUTNVUL-MBICQDFWIP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RJBRAHUPXVCXPPWFJ-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

"www.enaminestore.com/catalog/EN300-1654459"

"701E1B57ABD1FBA3"

"CC(C)(C)OC(=O)N(CCC(=O)O)CC1CC1"

ENAMINE2019Q4

"EN300-345905"

"InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(7-6-10(14)15)8-9-4-5-9/h9H,4-8H2,1-3H3,(H,14,15)"

"InChIKey=SPXZQBLVCSTGMD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-345905"

5,930

plus

9,423

"D07815CE4484615F_784CF24AEF548FA6_6038_UN"

"D07815CE4484615F"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C[NH]C4=C(OC)N=CC=C34)=O"

"C22H26BN3O5"

423.2745

5

2

6

94.7

0.3636

647.0576

null

0.3333

1 0

8

31

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C22H26BN3O5/c1-21(2)22(3,4)31-23(30-21)16-8-7-13(28-5)11-17(16)26-19(27)15-12-25-18-14(15)9-10-24-20(18)29-6/h7-12,25H,1-6H3,(H,26,27)"

"InChIKey=RCZWRCBNJKEGFP-UHFFFAOYSA-N"

"D07815CE4484615F"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"B179B3ACCCB89A33"

"[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]4=[C:42]3[NH:43][CH:45]=[C:46]([C:47]3=[CH:48][CH:49]=[N:50]4)[C:51](=[O:52])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:51]([C:46]3=[CH:45][NH:43][C:42]4=[C:41]([O:40][CH3:39])[N:50]=[CH:49][CH:48]=[C:47]34)=[O:52]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C9H8N2O3/c1-14-8-7-5(2-3-10-8)6(4-11-7)9(12)13/h2-4,11H,1H3,(H,12,13)<>C22H26BN3O5/c1-21(2)22(3,4)31-23(30-21)16-8-7-13(28-5)11-17(16)26-19(27)15-12-25-18-14(15)9-10-24-20(18)29-6/h7-12,25H,1-6H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-FPAVTJNQFCYODW-UHFFFAOYSA-N--RCZWRCBNJKEGFP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CSVPNHCYGF-RCZWRCBNJK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JJESGEYKIWUNCKVUI-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

"www.enaminestore.com/catalog/EN300-1654459"

"450EC282F278C990"

"COC2=C1[NH]C=C(C1=CC=N2)C(=O)O"

ENAMINE2019Q4

"EN300-365271"

"InChI=1S/C9H8N2O3/c1-14-8-7-5(2-3-10-8)6(4-11-7)9(12)13/h2-4,11H,1H3,(H,12,13)"

"InChIKey=FPAVTJNQFCYODW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365271"

5,930

plus

9,424

"8474E9CFD9EA89DE_019905C818245350_6038_DP"

"8474E9CFD9EA89DE"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CCC34CC(CN3)C4)=O"

"C21H31BN2O4"

386.2969

6

2

5

68.82

0.6667

589.213

null

1

1 0

6

28

"0 0 0 0 0 0"

3

5

4

1

4

"InChI=1S/C21H31BN2O4/c1-19(2)20(3,4)28-22(27-19)16-7-6-15(26-5)10-17(16)24-18(25)8-9-21-11-14(12-21)13-23-21/h6-7,10,14,23H,8-9,11-13H2,1-5H3,(H,24,25)"

"InChIKey=CRVMBHREAYCZJC-UHFFFAOYSA-N"

"8474E9CFD9EA89DE"

null

0

""

"0 0 0 0 0 0"

null

245

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100"

"3EE237F75EAFAE07"

"[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][CH:48]4[CH2:49][C:50]3([CH2:51][CH2:52][C:53](=[O:54])O)[CH2:56]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:53]([CH2:52][CH2:51][C:50]34[CH2:49][CH:48]([CH2:47][N:46]3[C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[CH2:56]4)=[O: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

"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!C13H21NO4/c1-12(2,3)18-11(17)14-8-9-6-13(14,7-9)5-4-10(15)16/h9H,4-8H2,1-3H3,(H,15,16)<>C26H39BN2O6/c1-23(2,3)33-22(31)29-16-17-14-26(29,15-17)12-11-21(30)28-20-13-18(32-8)9-10-19(20)27-34-24(4,5)25(6,7)35-27/h9-10,13,17H,11-12,14-16H2,1-8H3,(H,28,30)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-ANTZTQSLMJZUFM-UHFFFAOYSA-N--CWSHKBQBBGFACE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ULIVFNGBYK-CWSHKBQBBG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=TZWXTTBXLQWXKMWNP-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

"www.enaminestore.com/catalog/EN300-1654459"

"3CDB350005081566"

"CC(C)(C)OC(=O)N1CC2CC1(CCC(=O)O)C2"

ENAMINE2019Q4

"EN300-365284"

"InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-9-6-13(14,7-9)5-4-10(15)16/h9H,4-8H2,1-3H3,(H,15,16)"

"InChIKey=ANTZTQSLMJZUFM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365284"

5,930

plus

9,425

"F03FFED5C4AA6154_34C36687FC44FBDD_6038_UN"

"F03FFED5C4AA6154"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C4=CC=CN(C3CC3)C4=O"

"C22H27BN2O5"

410.2757

5

1

5

77.1

0.4545

757.4896

null

1

0 0

6

30

"0 0 0 0 0 0"

4

1

3

"InChI=1S/C22H27BN2O5/c1-21(2)22(3,4)30-23(29-21)17-11-10-15(28-5)13-18(17)24-19(26)16-7-6-12-25(20(16)27)14-8-9-14/h6-7,10-14H,8-9H2,1-5H3,(H,24,26)"

"InChIKey=KLNHAICFZQACDV-UHFFFAOYSA-N"

"F03FFED5C4AA6154"

null

0

""

"0 0 0 0 1 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"A9793658EA2072E8"

"[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]4=[CH:43][CH:44]=[CH:45][N:46]([CH:47]3[CH2:48][CH2:49]3)[C:50]4=[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:40](=[O:41])[C:42]4=[CH:43][CH:44]=[CH:45][N:46]([CH:47]3[CH2:48][CH2:49]3)[C:50]4=[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

"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!C9H9NO3/c11-8-7(9(12)13)2-1-5-10(8)6-3-4-6/h1-2,5-6H,3-4H2,(H,12,13)<>C22H27BN2O5/c1-21(2)22(3,4)30-23(29-21)17-11-10-15(28-5)13-18(17)24-19(26)16-7-6-12-25(20(16)27)14-8-9-14/h6-7,10-14H,8-9H2,1-5H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-RGSANPKXHNPTPT-UHFFFAOYSA-N--KLNHAICFZQACDV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KXWRKLVKQC-KLNHAICFZQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZTNYISPHERQVKHQDF-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

"www.enaminestore.com/catalog/EN300-1654459"

"0981564FE168BDEB"

"OC(=O)C2=CC=CN(C1CC1)C2=O"

ENAMINE2019Q4

"EN300-365353"

"InChI=1S/C9H9NO3/c11-8-7(9(12)13)2-1-5-10(8)6-3-4-6/h1-2,5-6H,3-4H2,(H,12,13)"

"InChIKey=RGSANPKXHNPTPT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365353"

5,930

plus

9,426

"4D4EF6D4FC37C05C_F604C9C525219F63_6038_UN"

"4D4EF6D4FC37C05C"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=NC=CC(=C3)N[S](C)(=O)=O)=O"

"C20H26BN3O6S"

447.3119

6

2

8

124.23

0.4

740.5044

null

0.5

2 0

9

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C20H26BN3O6S/c1-19(2)20(3,4)30-21(29-19)15-8-7-14(28-5)12-16(15)23-18(25)17-11-13(9-10-22-17)24-31(6,26)27/h7-12H,1-6H3,(H,22,24)(H,23,25)"

"InChIKey=JDVIPXCPZLYIOK-UHFFFAOYSA-N"

"4D4EF6D4FC37C05C"

null

0

""

"0 0 0 0 0 0"

null

315

"plus 50 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"D93248D9BA9C3FB7"

"[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][S:40](=[O:41])(=[O:42])[NH:43][C:44]3=[CH:45][C:46](=[N:47][CH:48]=[CH:49]3)[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:46]3=[N:47][CH:48]=[CH:49][C:44](=[CH:45]3)[NH:43][S:40]([CH3:39])(=[O:41])=[O:42])=[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

"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!C7H8N2O4S/c1-14(12,13)9-5-2-3-8-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)<>C20H26BN3O6S/c1-19(2)20(3,4)30-21(29-19)15-8-7-14(28-5)12-16(15)23-18(25)17-11-13(9-10-22-17)24-31(6,26)27/h7-12H,1-6H3,(H,22,24)(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-AKXZMGKVCONBRD-UHFFFAOYSA-N--JDVIPXCPZLYIOK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-AXFFUSJLQA-JDVIPXCPZL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NXFVSPWWYBENQUMSZ-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

"www.enaminestore.com/catalog/EN300-1654459"

"CB46F90D380DD955"

"C[S](=O)(=O)NC1=CC(=NC=C1)C(=O)O"

ENAMINE2019Q4

"EN300-358973"

"InChI=1S/C7H8N2O4S/c1-14(12,13)9-5-2-3-8-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)"

"InChIKey=AKXZMGKVCONBRD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-358973"

5,930

plus

9,427

"D41B940A403D44E9_F49F7922876997D9_6038_DP"

"D41B940A403D44E9"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3NC4=C(C3)C=CC(=C4)F)=O"

"C22H26BFN2O4"

412.2668

4

2

6

68.82

0.4091

632.6271

null

1

1 0

7

30

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C22H26BFN2O4/c1-21(2)22(3,4)30-23(29-21)16-9-8-15(28-5)12-18(16)26-20(27)19-10-13-6-7-14(24)11-17(13)25-19/h6-9,11-12,19,25H,10H2,1-5H3,(H,26,27)"

"InChIKey=AADFMQXIRLEEGH-UHFFFAOYSA-N"

"28DC6557F5FEC425"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"3F200501CC1626C8"

"[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[CH:47]([CH2:48][C:49]4=[C:50]3[CH:51]=[C:52]([CH:53]=[CH:54]4)[F:55])[C:56](=[O:57])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:56]([CH:47]3[N:46]([C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[C:50]4=[C:49]([CH2:48]3)[CH:54]=[CH:53][C:52](=[CH:51]4)[F:55])=[O:57]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C14H16FNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-5,7,11H,6H2,1-3H3,(H,17,18)<>C27H34BFN2O6/c1-25(2,3)35-24(33)31-21-14-17(29)10-9-16(21)13-22(31)23(32)30-20-15-18(34-8)11-12-19(20)28-36-26(4,5)27(6,7)37-28/h9-12,14-15,22H,13H2,1-8H3,(H,30,32)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-BFXSGMLVHFCVQA-UHFFFAOYSA-N--GVHIYPAZNDJUDI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MMMBUMMYON-GVHIYPAZND-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OGKNNNUAMWJMMYHDJ-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

"www.enaminestore.com/catalog/EN300-1654459"

"C9DD49EA9A45D1EF"

"CC(C)(C)OC(=O)N1C(CC2=C1C=C(C=C2)F)C(=O)O"

ENAMINE2019Q4

"EN300-361458"

"InChI=1S/C14H16FNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-5,7,11H,6H2,1-3H3,(H,17,18)"

"InChIKey=BFXSGMLVHFCVQA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-361458"

5,930

plus

9,428

"1D72B4FA6C60C7B7_9C34D4386517EA54_6038_UN"

"1D72B4FA6C60C7B7"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)[C@H]3N(CCC3)C(=O)C4=NC=CC=C4"

"C24H30BN3O5"

451.3281

5

1

6

89.99

0.4583

716.8882

null

0.5

1 0

7

33

"1 1 0 0 0 0"

4

2

"InChI=1S/C24H30BN3O5/c1-23(2)24(3,4)33-25(32-23)17-12-11-16(31-5)15-19(17)27-21(29)20-10-8-14-28(20)22(30)18-9-6-7-13-26-18/h6-7,9,11-13,15,20H,8,10,14H2,1-5H3,(H,27,29)/t20-/m0/s1"

"InChIKey=SFGREAQQDPNQTI-FQEVSTJZSA-N"

"7A72EE80641AAB4C"

null

0

""

"0 0 0 0 0 0"

null

278

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100"

"4DA37B997BACCA75"

"[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@H:42]3[N:44]([CH2:45][CH2:46][CH2:47]3)[C:48](=[O:49])[C:50]4=[N:51][CH:52]=[CH:53][CH:54]=[CH:55]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@H:42]3[N:44]([CH2:45][CH2:46][CH2:47]3)[C:48](=[O:49])[C:50]4=[N:51][CH:52]=[CH:53][CH:54]=[CH:55]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

"RInChI=1.00.1S/C11H12N2O3/c14-10(8-4-1-2-6-12-8)13-7-3-5-9(13)11(15)16/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m0/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<>C24H30BN3O5/c1-23(2)24(3,4)33-25(32-23)17-12-11-16(31-5)15-19(17)27-21(29)20-10-8-14-28(20)22(30)18-9-6-7-13-26-18/h6-7,9,11-13,15,20H,8,10,14H2,1-5H3,(H,27,29)/t20-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-UXKBRXACOQTFGA-VIFPVBQESA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--SFGREAQQDPNQTI-FQEVSTJZSA-N"

"Short-RInChIKey=SA-FUHFF-PPWWPRYVQL-SFGREAQQDP-UHFFFADPSC-NGYXU-NWDPM-NUHFF-ZZZ"

"Web-RInChIKey=KJUKCVSAVQRRDYNLU-NNSFYZSQSRWZYSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"A176E4F0783BAC62"

"OC(=O)[C@H]1N(CCC1)C(=O)C2=NC=CC=C2"

ENAMINE2019Q4

"EN300-365540"

"InChI=1S/C11H12N2O3/c14-10(8-4-1-2-6-12-8)13-7-3-5-9(13)11(15)16/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m0/s1"

"InChIKey=UXKBRXACOQTFGA-VIFPVBQESA-N"

0

"www.enaminestore.com/catalog/EN300-365540"

5,930

plus

9,429

"2E1E0925A8CD02F9_8B117ABFF213CC0E_6038_UN"

"2E1E0925A8CD02F9"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C)(C)[S](=O)(=O)Cl)=O"

"C17H25BClNO6S"

417.7106

5

1

6

99.31

0.5882

659.4013

null

1

0 0

7

27

"0 0 0 0 0 0"

2

1

"InChI=1S/C17H25BClNO6S/c1-15(2,27(19,22)23)14(21)20-13-10-11(24-7)8-9-12(13)18-25-16(3,4)17(5,6)26-18/h8-10H,1-7H3,(H,20,21)"

"InChIKey=DAEFKCCWBGLVKT-UHFFFAOYSA-N"

"2E1E0925A8CD02F9"

null

0

""

"0 0 0 0 0 0"

null

438

"halogen_nps 100 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100 sulfonyl_halide 100"

"AE5AD1E9471393F9"

"[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])([C:42](=[O:43])O)[S:45](=[O:46])(=[O:47])[Cl:48]>>[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:42]([C:40]([CH3:39])([CH3:41])[S:45](=[O:46])(=[O:47])[Cl:48])=[O:43]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C4H7ClO4S/c1-4(2,3(6)7)10(5,8)9/h1-2H3,(H,6,7)<>C17H25BClNO6S/c1-15(2,27(19,22)23)14(21)20-13-10-11(24-7)8-9-12(13)18-25-16(3,4)17(5,6)26-18/h8-10H,1-7H3,(H,20,21)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-FNNGHRAPSQGMDI-UHFFFAOYSA-N--DAEFKCCWBGLVKT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NEWRYUOFNS-DAEFKCCWBG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HJDNMMWGLVUQRLPHH-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

"www.enaminestore.com/catalog/EN300-1654459"

"B6534A77EF3F8A38"

"CC(C)(C(=O)O)[S](=O)(=O)Cl"

ENAMINE2019Q4

"EN300-147696"

"InChI=1S/C4H7ClO4S/c1-4(2,3(6)7)10(5,8)9/h1-2H3,(H,6,7)"

"InChIKey=FNNGHRAPSQGMDI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-147696"

5,930

plus

9,430

"A87B0181DC69BA18_F6536FC5D3BB683A_6038_UN"

"A87B0181DC69BA18"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCC3=CC(=C(Br)S3)Br"

"C20H24BBr2NO4S"

545.0919

6

1

5

85.03

0.45

580.8285

null

0.5

0 0

6

29

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C20H24BBr2NO4S/c1-19(2)20(3,4)28-21(27-19)14-8-6-12(26-5)10-16(14)24-17(25)9-7-13-11-15(22)18(23)29-13/h6,8,10-11H,7,9H2,1-5H3,(H,24,25)"

"InChIKey=FZGFMJZKENZCCE-UHFFFAOYSA-N"

"A87B0181DC69BA18"

null

0

""

"0 0 0 0 0 0"

null

320

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 bromine 68 non_allowed_atom_in_main_fragment 100"

"4D4AD98CD6D03814"

"[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][C:46](=[C:47]([Br:48])[S:49]3)[Br: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])[CH2:42][CH2:43][C:44]3=[CH:45][C:46](=[C:47]([Br:48])[S:49]3)[Br: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

"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!C7H6Br2O2S/c8-5-3-4(12-7(5)9)1-2-6(10)11/h3H,1-2H2,(H,10,11)<>C20H24BBr2NO4S/c1-19(2)20(3,4)28-21(27-19)14-8-6-12(26-5)10-16(14)24-17(25)9-7-13-11-15(22)18(23)29-13/h6,8,10-11H,7,9H2,1-5H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-YQXSACKZYBGJOS-UHFFFAOYSA-N--FZGFMJZKENZCCE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SBMVJKHWXS-FZGFMJZKEN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VYXFYSKDEBRSDKCNK-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

"www.enaminestore.com/catalog/EN300-1654459"

"CB115F0DCE972E0C"

"OC(=O)CCC1=CC(=C(Br)S1)Br"

ENAMINE2019Q4

"EN300-365806"

"InChI=1S/C7H6Br2O2S/c8-5-3-4(12-7(5)9)1-2-6(10)11/h3H,1-2H2,(H,10,11)"

"InChIKey=YQXSACKZYBGJOS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365806"

5,930

plus

9,431

"CEE48F10D7D1BC39_1AADF169BDA3314A_6038_UN"

"CEE48F10D7D1BC39"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@H]3[C@@H](N(CC)C(C3)=O)C4=CC=C(C=C4)OC)=O"

"C27H35BN2O6"

494.3933

7

1

6

86.33

0.4815

783.1334

null

1

0 0

7

36

"2 2 0 0 0 0"

4

2

"InChI=1S/C27H35BN2O6/c1-8-30-23(31)16-20(24(30)17-9-11-18(33-6)12-10-17)25(32)29-22-15-19(34-7)13-14-21(22)28-35-26(2,3)27(4,5)36-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1"

"InChIKey=ZSNFTQGMOYCHIO-YKSBVNFPSA-N"

"12077738BECE1D7E"

null

0

""

"0 0 0 0 0 0"

null

298

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 73.3333 non_allowed_atom_in_main_fragment 100"

"0EC9DE9024009271"

"[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][N:41]3[C@H:42]([C@@H:44]([CH2:46][C:47]3=[O:48])[C:49](=[O:50])O)[C:52]4=[CH:53][CH:54]=[C:55]([CH:56]=[CH:57]4)[O:58][CH3:59]>>[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:44]3[C@@H:42]([N:41]([CH2:40][CH3:39])[C:47]([CH2:46]3)=[O:48])[C:52]4=[CH:53][CH:54]=[C:55]([CH:56]=[CH:57]4)[O:58][CH3:59])=[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

"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!C14H17NO4/c1-3-15-12(16)8-11(14(17)18)13(15)9-4-6-10(19-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1<>C27H35BN2O6/c1-8-30-23(31)16-20(24(30)17-9-11-18(33-6)12-10-17)25(32)29-22-15-19(34-7)13-14-21(22)28-35-26(2,3)27(4,5)36-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-KWBZJFGNEJPPKS-YPMHNXCESA-N--ZSNFTQGMOYCHIO-YKSBVNFPSA-N"

"Short-RInChIKey=SA-FUHFF-DMNPCKSHTR-ZSNFTQGMOY-UHFFFADPSC-NCIVH-NHTIV-NUHFF-ZZZ"

"Web-RInChIKey=UCDTWNAHORLGHEYZC-NYNVHDYGFDGCCSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"27EFC1A1A08F777C"

"CCN1[C@H]([C@@H](CC1=O)C(=O)O)C2=CC=C(C=C2)OC"

ENAMINE2019Q4

"EN300-363922"

"InChI=1S/C14H17NO4/c1-3-15-12(16)8-11(14(17)18)13(15)9-4-6-10(19-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1"

"InChIKey=KWBZJFGNEJPPKS-YPMHNXCESA-N"

0

"www.enaminestore.com/catalog/EN300-363922"

5,930

plus

9,432

"0AAA195E2FC49B06_BD103219E58115D2_6038_UN"

"0AAA195E2FC49B06"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@H]3[C@@H](N(CC)C(C3)=O)C4=C(C=CC=C4)C)=O"

"C27H35BN2O5"

478.3939

6

1

5

77.1

0.4815

773.5333

null

1

0 0

6

35

"2 2 0 0 0 0"

4

2

"InChI=1S/C27H35BN2O5/c1-8-30-23(31)16-20(24(30)19-12-10-9-11-17(19)2)25(32)29-22-15-18(33-7)13-14-21(22)28-34-26(3,4)27(5,6)35-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1"

"InChIKey=MQTLQWPZGMGNGP-YKSBVNFPSA-N"

"5C426DB114236227"

null

0

""

"0 0 0 0 0 0"

null

292

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 66.6667 non_allowed_atom_in_main_fragment 100"

"5088014B741047BF"

"[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][N:41]3[C@H:42]([C@@H:44]([CH2:46][C:47]3=[O:48])[C:49](=[O:50])O)[C:52]4=[C:53]([CH:54]=[CH:55][CH:56]=[CH:57]4)[CH3:58]>>[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:44]3[C@@H:42]([N:41]([CH2:40][CH3:39])[C:47]([CH2:46]3)=[O:48])[C:52]4=[C:53]([CH:54]=[CH:55][CH:56]=[CH:57]4)[CH3:58])=[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

"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!C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1<>C27H35BN2O5/c1-8-30-23(31)16-20(24(30)19-12-10-9-11-17(19)2)25(32)29-22-15-18(33-7)13-14-21(22)28-34-26(3,4)27(5,6)35-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-UKAGVVHRYCYKJP-YPMHNXCESA-N--MQTLQWPZGMGNGP-YKSBVNFPSA-N"

"Short-RInChIKey=SA-FUHFF-QWSWXIVGDO-MQTLQWPZGM-UHFFFADPSC-NCIVH-NHTIV-NUHFF-ZZZ"

"Web-RInChIKey=PZMUQLIUQXCUTFHJR-NYNVHDYGFDGCCSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"805202D1F8AD53E4"

"CCN1[C@H]([C@@H](CC1=O)C(=O)O)C2=C(C=CC=C2)C"

ENAMINE2019Q4

"EN300-363927"

"InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1"

"InChIKey=UKAGVVHRYCYKJP-YPMHNXCESA-N"

0

"www.enaminestore.com/catalog/EN300-363927"

5,930

plus

9,433

"6523B6FADCD0E3CD_D17EDF1AD5ED8977_6038_UN"

"6523B6FADCD0E3CD"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@H]3[C@@H](N(CC)C(C3)=O)C4=CC=C(C=C4)C)=O"

"C27H35BN2O5"

478.3939

6

1

5

77.1

0.4815

765.5333

null

1

0 0

6

35

"2 2 0 0 0 0"

4

2

"InChI=1S/C27H35BN2O5/c1-8-30-23(31)16-20(24(30)18-11-9-17(2)10-12-18)25(32)29-22-15-19(33-7)13-14-21(22)28-34-26(3,4)27(5,6)35-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1"

"InChIKey=DVXPWCMBCFJLEN-YKSBVNFPSA-N"

"EE11EDF2FB4CD67F"

null

0

""

"0 0 0 0 0 0"

null

292

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 66.6667 non_allowed_atom_in_main_fragment 100"

"367365DED8989DDA"

"[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][N:41]3[C@H:42]([C@@H:44]([CH2:46][C:47]3=[O:48])[C:49](=[O:50])O)[C:52]4=[CH:53][CH:54]=[C:55]([CH:56]=[CH:57]4)[CH3:58]>>[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:44]3[C@@H:42]([N:41]([CH2:40][CH3:39])[C:47]([CH2:46]3)=[O:48])[C:52]4=[CH:53][CH:54]=[C:55]([CH:56]=[CH:57]4)[CH3:58])=[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

"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!C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1<>C27H35BN2O5/c1-8-30-23(31)16-20(24(30)18-11-9-17(2)10-12-18)25(32)29-22-15-19(33-7)13-14-21(22)28-34-26(3,4)27(5,6)35-28/h9-15,20,24H,8,16H2,1-7H3,(H,29,32)/t20-,24+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-NGKNKSOOFHUJQF-YPMHNXCESA-N--DVXPWCMBCFJLEN-YKSBVNFPSA-N"

"Short-RInChIKey=SA-FUHFF-IWUNKGCXTJ-DVXPWCMBCF-UHFFFADPSC-NCIVH-NHTIV-NUHFF-ZZZ"

"Web-RInChIKey=YWSPFQVFZIYBJLCHA-NYNVHDYGFDGCCSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"EC3CEFD2C8C1CF41"

"CCN1[C@H]([C@@H](CC1=O)C(=O)O)C2=CC=C(C=C2)C"

ENAMINE2019Q4

"EN300-363928"

"InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1"

"InChIKey=NGKNKSOOFHUJQF-YPMHNXCESA-N"

0

"www.enaminestore.com/catalog/EN300-363928"

5,930

plus

9,434

"E3868BA98E01161E_03BEF010DFA0D77F_6038_UN"

"E3868BA98E01161E"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@]34CC[C@@H](C3(C)C)CC4=O)=O"

"C23H32BNO5"

413.3195

4

1

5

73.86

0.6522

719.1051

null

1

0 0

6

30

"2 2 0 0 0 0"

3

5

4

1

4

"InChI=1S/C23H32BNO5/c1-20(2)14-10-11-23(20,18(26)12-14)19(27)25-17-13-15(28-7)8-9-16(17)24-29-21(3,4)22(5,6)30-24/h8-9,13-14H,10-12H2,1-7H3,(H,25,27)/t14-,23+/m1/s1"

"InChIKey=ZFCJURKNBIPDJW-FATZIPQQSA-N"

"E3868BA98E01161E"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"8967CE878745F686"

"[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]3([CH3:41])[C@@H:42]4[CH2:44][CH2:45][C@@:46]3([C:47](=[O:48])O)[C:50](=[O:51])[CH2:52]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@@:46]34[CH2:45][CH2:44][C@@H:42]([C:40]3([CH3:39])[CH3:41])[CH2:52][C:50]4=[O:51])=[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

"RInChI=1.00.1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/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<>C23H32BNO5/c1-20(2)14-10-11-23(20,18(26)12-14)19(27)25-17-13-15(28-7)8-9-16(17)24-29-21(3,4)22(5,6)30-24/h8-9,13-14H,10-12H2,1-7H3,(H,25,27)/t14-,23+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDODWBQJVMBHCO-LDWIPMOCSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--ZFCJURKNBIPDJW-FATZIPQQSA-N"

"Short-RInChIKey=SA-FUHFF-LJLWMSLCDL-ZFCJURKNBI-UHFFFADPSC-NUAYA-NZAJX-NUHFF-ZZZ"

"Web-RInChIKey=GCSMBUPRLPLRGXCRS-NVHRBCWKPUOCTSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"3EFCC0D8C28C9149"

"CC1(C)[C@@H]2CC[C@@]1(C(=O)O)C(=O)C2"

ENAMINE2019Q4

"EN300-365565"

"InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1"

"InChIKey=WDODWBQJVMBHCO-LDWIPMOCSA-N"

0

"www.enaminestore.com/catalog/EN300-365565"

5,930

plus

9,435

"BBC418F3405A0D5F_94756FFCC259DD91_6038_UN"

"BBC418F3405A0D5F"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=COC(=C3)C#N"

"C19H21BN2O5"

368.1953

4

1

6

93.72

0.3684

600.4664

null

0.5

0 0

7

27

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C19H21BN2O5/c1-18(2)19(3,4)27-20(26-18)15-7-6-13(24-5)9-16(15)22-17(23)12-8-14(10-21)25-11-12/h6-9,11H,1-5H3,(H,22,23)"

"InChIKey=DMQTWDGAIGRTOU-UHFFFAOYSA-N"

"BBC418F3405A0D5F"

null

0

""

"0 0 0 0 1 0"

null

288

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 furan 50 non_allowed_atom_in_main_fragment 100"

"C7FABC3485DB8E5D"

"[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][O:44][C:45](=[CH:46]3)[C:47]#[N: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:40](=[O:41])[C:42]3=[CH:43][O:44][C:45](=[CH:46]3)[C:47]#[N: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

"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!C6H3NO3/c7-2-5-1-4(3-10-5)6(8)9/h1,3H,(H,8,9)<>C19H21BN2O5/c1-18(2)19(3,4)27-20(26-18)15-7-6-13(24-5)9-16(15)22-17(23)12-8-14(10-21)25-11-12/h6-9,11H,1-5H3,(H,22,23)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-RKXFYNYMNNRANV-UHFFFAOYSA-N--DMQTWDGAIGRTOU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DWHAMOYMBC-DMQTWDGAIG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=TUGMZBZDIXARSQWQR-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

"www.enaminestore.com/catalog/EN300-1654459"

"A9375F34DF759BA7"

"OC(=O)C1=COC(=C1)C#N"

ENAMINE2019Q4

"EN300-365645"

"InChI=1S/C6H3NO3/c7-2-5-1-4(3-10-5)6(8)9/h1,3H,(H,8,9)"

"InChIKey=RKXFYNYMNNRANV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365645"

5,930

plus

9,436

"B22472C4D1ECCCF3_2FA512778A5BCECB_6038_UN"

"B22472C4D1ECCCF3"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@H]4[C@@H](C3=NC=C[N]3C)N(C(CC4)=O)C5CC5)=O"

"C26H35BN4O5"

494.3963

6

1

6

94.92

0.5769

836.1912

null

0.5

1 0

7

36

"2 2 0 0 0 0"

5

2

3

"InChI=1S/C26H35BN4O5/c1-25(2)26(3,4)36-27(35-25)19-11-9-17(34-6)15-20(19)29-24(33)18-10-12-21(32)31(16-7-8-16)22(18)23-28-13-14-30(23)5/h9,11,13-16,18,22H,7-8,10,12H2,1-6H3,(H,29,33)/t18-,22-/m0/s1"

"InChIKey=PRTNBBFZFHEYGW-AVRDEDQJSA-N"

"A352BB2D886BC0E1"

null

0

""

"0 0 0 0 0 0"

null

298

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 73.3333 non_allowed_atom_in_main_fragment 100"

"97DBEFFC5304AE59"

"[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][N:40]3[CH:41]=[CH:42][N:43]=[C:44]3[C@@H:45]4[C@H:47]([CH2:49][CH2:50][C:51](=[O:52])[N:53]4[CH:54]5[CH2:55][CH2:56]5)[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@@H:47]4[C@@H:45]([C:44]3=[N:43][CH:42]=[CH:41][N:40]3[CH3:39])[N:53]([C:51]([CH2:50][CH2:49]4)=[O:52])[CH:54]5[CH2:55][CH2:56]5)=[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

"RInChI=1.00.1S/C13H17N3O3/c1-15-7-6-14-12(15)11-9(13(18)19)4-5-10(17)16(11)8-2-3-8/h6-9,11H,2-5H2,1H3,(H,18,19)/t9-,11-/m0/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<>C26H35BN4O5/c1-25(2)26(3,4)36-27(35-25)19-11-9-17(34-6)15-20(19)29-24(33)18-10-12-21(32)31(16-7-8-16)22(18)23-28-13-14-30(23)5/h9,11,13-16,18,22H,7-8,10,12H2,1-6H3,(H,29,33)/t18-,22-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-FSAQOVCTZRATGA-ONGXEEELSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--PRTNBBFZFHEYGW-AVRDEDQJSA-N"

"Short-RInChIKey=SA-FUHFF-CLLBSXLRLQ-PRTNBBFZFH-UHFFFADPSC-NMNFO-NCFWL-NUHFF-ZZZ"

"Web-RInChIKey=SPSVQMRWBMIWQWJJT-NVXZDEUWADNRASA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"12E722BF977788FD"

"C[N]1C=CN=C1[C@@H]2[C@H](CCC(=O)N2C3CC3)C(=O)O"

ENAMINE2019Q4

"EN300-298176"

"InChI=1S/C13H17N3O3/c1-15-7-6-14-12(15)11-9(13(18)19)4-5-10(17)16(11)8-2-3-8/h6-9,11H,2-5H2,1H3,(H,18,19)/t9-,11-/m0/s1"

"InChIKey=FSAQOVCTZRATGA-ONGXEEELSA-N"

0

"www.enaminestore.com/catalog/EN300-298176"

5,930

plus

9,437

"1611D219048824F6_3A6BB6DB240C2523_6038_UN"

"1611D219048824F6"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3(C)OCCC4=C3C=CC=C4)=O"

"C24H30BNO5"

423.3147

4

1

5

66.02

0.4583

654.3551

null

1

0 0

6

31

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C24H30BNO5/c1-22(2)23(3,4)31-25(30-22)19-12-11-17(28-6)15-20(19)26-21(27)24(5)18-10-8-7-9-16(18)13-14-29-24/h7-12,15H,13-14H2,1-6H3,(H,26,27)"

"InChIKey=JGULGEQXPBUCEG-UHFFFAOYSA-N"

"1611D219048824F6"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"2C9025D25A38D99E"

"[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]3([O:41][CH2:42][CH2:43][C:44]4=[C:45]3[CH:46]=[CH:47][CH:48]=[CH: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:40]3([CH3:39])[O:41][CH2:42][CH2:43][C:44]4=[C:45]3[CH:46]=[CH:47][CH:48]=[CH:49]4)=[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

"RInChI=1.00.1S/C11H12O3/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(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<>C24H30BNO5/c1-22(2)23(3,4)31-25(30-22)19-12-11-17(28-6)15-20(19)26-21(27)24(5)18-10-8-7-9-16(18)13-14-29-24/h7-12,15H,13-14H2,1-6H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-MZTBZOYHVWOFEG-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--JGULGEQXPBUCEG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BGKBDLXDYV-JGULGEQXPB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KULARMKQDMBCLRQIH-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

"www.enaminestore.com/catalog/EN300-1654459"

"0729861339206315"

"CC1(OCCC2=C1C=CC=C2)C(=O)O"

ENAMINE2019Q4

"EN300-57266"

"InChI=1S/C11H12O3/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(H,12,13)"

"InChIKey=MZTBZOYHVWOFEG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-57266"

5,930

plus

9,438

"671D1EED122C57A5_ADE60C8B4112E260_6038_UN"

"671D1EED122C57A5"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=NOC(=C3)CC)=O"

"C19H25BN2O5"

372.2269

5

1

6

82.82

0.4737

528.1931

null

0.5

1 0

7

27

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C19H25BN2O5/c1-7-12-10-16(22-25-12)17(23)21-15-11-13(24-6)8-9-14(15)20-26-18(2,3)19(4,5)27-20/h8-11H,7H2,1-6H3,(H,21,23)"

"InChIKey=IOWMKGFFYNGNSG-UHFFFAOYSA-N"

"671D1EED122C57A5"

null

0

""

"0 0 0 0 0 0"

null

238

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100"

"C7B862A2CA949A56"

"[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][C:41]3=[CH:42][C:43](=[N:44][O:45]3)[C:46](=[O:47])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:46]([C:43]3=[N:44][O:45][C:41](=[CH:42]3)[CH2:40][CH3:39])=[O:47]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)<>C19H25BN2O5/c1-7-12-10-16(22-25-12)17(23)21-15-11-13(24-6)8-9-14(15)20-26-18(2,3)19(4,5)27-20/h8-11H,7H2,1-6H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-TULZZUANLRGWPM-UHFFFAOYSA-N--IOWMKGFFYNGNSG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HXMTWJWQFK-IOWMKGFFYN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=AMSSMSLSUOCLTJNXB-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

"www.enaminestore.com/catalog/EN300-1654459"

"90A43C435C3EA456"

"CCC1=CC(=NO1)C(=O)O"

ENAMINE2019Q4

"EN300-68885"

"InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)"

"InChIKey=TULZZUANLRGWPM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68885"

5,930

plus

9,439

"8878A0CCDAB37566_A25708CB240CA51A_6038_UN"

"8878A0CCDAB37566"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3=C(N=C(CCCC)S3)C)=O"

"C23H33BN2O4S"

444.3947

8

1

6

97.92

0.5652

604.3839

null

0.5

1 0

7

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C23H33BN2O4S/c1-8-9-10-21-25-15(2)19(31-21)14-20(27)26-18-13-16(28-7)11-12-17(18)24-29-22(3,4)23(5,6)30-24/h11-13H,8-10,14H2,1-7H3,(H,26,27)"

"InChIKey=LPBYVVHZMYQJIH-UHFFFAOYSA-N"

"8878A0CCDAB37566"

null

0

""

"0 0 0 0 0 0"

null

275

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100 C4 10"

"654C92A522D49FAD"

"[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][CH2:41][CH2:42][C:43]3=[N:44][C:45](=[C:46]([CH2:47][C:48](=[O:49])O)[S:51]3)[CH3:52]>>[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][C:46]3=[C:45]([N:44]=[C:43]([CH2:42][CH2:41][CH2:40][CH3:39])[S:51]3)[CH3:52])=[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

"RInChI=1.00.1S/C10H15NO2S/c1-3-4-5-9-11-7(2)8(14-9)6-10(12)13/h3-6H2,1-2H3,(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<>C23H33BN2O4S/c1-8-9-10-21-25-15(2)19(31-21)14-20(27)26-18-13-16(28-7)11-12-17(18)24-29-22(3,4)23(5,6)30-24/h11-13H,8-10,14H2,1-7H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-BKFQAYYXBLAQIM-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--LPBYVVHZMYQJIH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RAOFOIPUPX-LPBYVVHZMY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UZYMHXCYEZJFTLYIV-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

"www.enaminestore.com/catalog/EN300-1654459"

"9F1538033920E32C"

"CCCCC1=NC(=C(CC(=O)O)S1)C"

ENAMINE2019Q4

"EN300-367014"

"InChI=1S/C10H15NO2S/c1-3-4-5-9-11-7(2)8(14-9)6-10(12)13/h3-6H2,1-2H3,(H,12,13)"

"InChIKey=BKFQAYYXBLAQIM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-367014"

5,930

plus

9,440

"4A559DDF20F0C01A_F722802C97EAA81E_6038_UN"

"4A559DDF20F0C01A"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=CSC(=N3)C4CC4"

"C21H27BN2O4S"

414.3253

6

1

6

97.92

0.5238

599.4885

null

0.5

1 0

7

29

"0 0 0 0 0 0"

4

2

"InChI=1S/C21H27BN2O4S/c1-20(2)21(3,4)28-22(27-20)16-9-8-15(26-5)11-17(16)24-18(25)10-14-12-29-19(23-14)13-6-7-13/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,25)"

"InChIKey=MUSMWGCQLXRSKD-UHFFFAOYSA-N"

"4A559DDF20F0C01A"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"C7137725AC165054"

"[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][S:45][C:46](=[N:47]3)[CH:48]4[CH2:49][CH2:50]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][S:45][C:46](=[N:47]3)[CH:48]4[CH2:49][CH2:50]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

"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!C8H9NO2S/c10-7(11)3-6-4-12-8(9-6)5-1-2-5/h4-5H,1-3H2,(H,10,11)<>C21H27BN2O4S/c1-20(2)21(3,4)28-22(27-20)16-9-8-15(26-5)11-17(16)24-18(25)10-14-12-29-19(23-14)13-6-7-13/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-IQEZNAHGWNRZSJ-UHFFFAOYSA-N--MUSMWGCQLXRSKD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZZTSNHMLYG-MUSMWGCQLX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VGCYQDDKESBNIENZA-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

"www.enaminestore.com/catalog/EN300-1654459"

"CA60B0E48AC6EE28"

"OC(=O)CC1=CSC(=N1)C2CC2"

ENAMINE2019Q4

"EN300-370255"

"InChI=1S/C8H9NO2S/c10-7(11)3-6-4-12-8(9-6)5-1-2-5/h4-5H,1-3H2,(H,10,11)"

"InChIKey=IQEZNAHGWNRZSJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-370255"

5,930

plus

9,441

"67309DA96739CC49_D6E7DC41BDBD9A3C_6038_UN"

"67309DA96739CC49"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=CC4=C(N=C3)C=C[NH]4"

"C21H24BN3O4"

393.2483

4

2

5

85.47

0.3333

600.7336

null

0.3333

1 0

7

29

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C21H24BN3O4/c1-20(2)21(3,4)29-22(28-20)15-7-6-14(27-5)11-17(15)25-19(26)13-10-18-16(24-12-13)8-9-23-18/h6-12,23H,1-5H3,(H,25,26)"

"InChIKey=HFBKCRXHRBDQMH-UHFFFAOYSA-N"

"67309DA96739CC49"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"310DCE26E79C055C"

"[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][C:44]4=[C:45]([N:46]=[CH:47]3)[CH:48]=[CH:49][NH:50]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][C:44]4=[C:45]([N:46]=[CH:47]3)[CH:48]=[CH:49][NH:50]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

"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!C8H6N2O2/c11-8(12)5-3-7-6(10-4-5)1-2-9-7/h1-4,9H,(H,11,12)<>C21H24BN3O4/c1-20(2)21(3,4)29-22(28-20)15-7-6-14(27-5)11-17(15)25-19(26)13-10-18-16(24-12-13)8-9-23-18/h6-12,23H,1-5H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-QLGJLBPWOCDQQM-UHFFFAOYSA-N--HFBKCRXHRBDQMH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PVYFCZCUYB-HFBKCRXHRB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KAOUCNBZMNUAJGBAE-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

"www.enaminestore.com/catalog/EN300-1654459"

"EBA5EC89A091DC0A"

"OC(=O)C1=CC2=C(N=C1)C=C[NH]2"

ENAMINE2019Q4

"EN300-244438"

"InChI=1S/C8H6N2O2/c11-8(12)5-3-7-6(10-4-5)1-2-9-7/h1-4,9H,(H,11,12)"

"InChIKey=QLGJLBPWOCDQQM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-244438"

5,930

plus

9,442

"CE7BC4652721A556_20FF6F615DA3A46B_6038_UN"

"CE7BC4652721A556"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)[C@H]3C[C@@H](F)CN3C(=O)OCC4=CC=CC=C4"

"C26H32BFN2O6"

498.357

7

1

7

86.33

0.4615

776.3961

null

1

0 0

8

36

"2 2 0 0 0 0"

4

2

"InChI=1S/C26H32BFN2O6/c1-25(2)26(3,4)36-27(35-25)20-12-11-19(33-5)14-21(20)29-23(31)22-13-18(28)15-30(22)24(32)34-16-17-9-7-6-8-10-17/h6-12,14,18,22H,13,15-16H2,1-5H3,(H,29,31)/t18-,22-/m1/s1"

"InChIKey=CNNRGAHYDQJJBF-XMSQKQJNSA-N"

"5A656A5C13F6E842"

null

0

""

"0 0 0 0 0 0"

null

298

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 73.3333 non_allowed_atom_in_main_fragment 100"

"7811CF5627C1DD8D"

"[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@H:42]3[CH2:44][C@@H:45]([F:47])[CH2:48][N:49]3[C:50](=[O:51])[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])[C@H:42]3[CH2:44][C@@H:45]([F:47])[CH2:48][N:49]3[C:50](=[O:51])[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

"RInChI=1.00.1S/C13H14FNO4/c14-10-6-11(12(16)17)15(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11-/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<>C26H32BFN2O6/c1-25(2)26(3,4)36-27(35-25)20-12-11-19(33-5)14-21(20)29-23(31)22-13-18(28)15-30(22)24(32)34-16-17-9-7-6-8-10-17/h6-12,14,18,22H,13,15-16H2,1-5H3,(H,29,31)/t18-,22-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-CORSVESTDJTBDT-GHMZBOCLSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--CNNRGAHYDQJJBF-XMSQKQJNSA-N"

"Short-RInChIKey=SA-FUHFF-FKWOJVZMND-CNNRGAHYDQ-UHFFFADPSC-NLQYW-NLAPI-NUHFF-ZZZ"

"Web-RInChIKey=RBEJZXCQPDEJIPCLM-NSSBICGPFKAVPSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"1DBD5FA9408FE25D"

"OC(=O)[C@H]1C[C@@H](F)CN1C(=O)OCC2=CC=CC=C2"

ENAMINE2019Q4

"EN300-263309"

"InChI=1S/C13H14FNO4/c14-10-6-11(12(16)17)15(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11-/m1/s1"

"InChIKey=CORSVESTDJTBDT-GHMZBOCLSA-N"

0

"www.enaminestore.com/catalog/EN300-263309"

5,930

plus

9,443

"50A4326F3A772BAD_C5559C355332FCE4_6038_UN"

"50A4326F3A772BAD"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C)C3=CC=C(C=C3)C#N)=O"

"C23H27BN2O4"

406.2873

5

1

5

80.58

0.3913

649.3594

null

1

0 0

6

30

"1 0 1 0 0 0"

3

2

1

"InChI=1S/C23H27BN2O4/c1-15(17-9-7-16(14-25)8-10-17)21(27)26-20-13-18(28-6)11-12-19(20)24-29-22(2,3)23(4,5)30-24/h7-13,15H,1-6H3,(H,26,27)"

"InChIKey=AVLDOVBPAAYFJC-UHFFFAOYSA-N"

"50A4326F3A772BAD"

null

0

""

"0 0 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"C83BF1D64FB9577C"

"[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]([C:41](=[O:42])O)[C:44]3=[CH:45][CH:46]=[C:47]([CH:48]=[CH:49]3)[C:50]#[N: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:41]([CH:40]([CH3:39])[C:44]3=[CH:45][CH:46]=[C:47]([CH:48]=[CH:49]3)[C:50]#[N:51])=[O:42]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

0

"RInChI=1.00.1S/C10H9NO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(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<>C23H27BN2O4/c1-15(17-9-7-16(14-25)8-10-17)21(27)26-20-13-18(28-6)11-12-19(20)24-29-22(2,3)23(4,5)30-24/h7-13,15H,1-6H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-YSVNGBYVEJEXGO-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--AVLDOVBPAAYFJC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZYXPSOJULM-AVLDOVBPAA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NWDLNSZWPDHMNGHAX-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

"www.enaminestore.com/catalog/EN300-1654459"

"F817ACFD4E1EBAD2"

"CC(C(=O)O)C1=CC=C(C=C1)C#N"

ENAMINE2019Q4

"EN300-316221"

"InChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)"

"InChIKey=YSVNGBYVEJEXGO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-316221"

5,930

plus

9,444

"6682836D6CBC9493_05B9D2AAAB75E069_6038_DP"

"6682836D6CBC9493"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC=CC(=C3)O)=O"

"C20H24BNO5"

369.2233

4

2

5

77.02

0.35

524.4651

null

1

0 0

6

27

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C20H24BNO5/c1-19(2)20(3,4)27-21(26-19)16-10-9-15(25-5)12-17(16)22-18(24)13-7-6-8-14(23)11-13/h6-12,23H,1-5H3,(H,22,24)"

"InChIKey=ZERKDBWFYFYQNX-UHFFFAOYSA-N"

"6682836D6CBC9493"

null

0

""

"0 0 0 0 0 0"

null

238

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 non_allowed_atom_in_main_fragment 100"

"2CF664A1D1E628A3"

"[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]3=[CH:45][C:46](=[CH:47][CH:48]=[CH:49]3)[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:46]3=[CH:47][CH:48]=[CH:49][C:44](=[CH:45]3)[O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[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

"RInChI=1.00.1S/C11H14O3/c1-11(2,3)14-9-6-4-5-8(7-9)10(12)13/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(2,3)29-18-11-9-10-16(14-18)21(27)26-20-15-17(28-8)12-13-19(20)25-30-23(4,5)24(6,7)31-25/h9-15H,1-8H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-IURSJORDCNZJFE-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--AMLFJMKZSBTZNY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OYJHGCPNFN-AMLFJMKZSB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CRGOTHYNFBCCSNWYJ-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

"www.enaminestore.com/catalog/EN300-1654459"

"38FBE262B659A65F"

"CC(C)(C)OC1=CC(=CC=C1)C(=O)O"

ENAMINE2019Q4

"EN300-365879"

"InChI=1S/C11H14O3/c1-11(2,3)14-9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)"

"InChIKey=IURSJORDCNZJFE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365879"

5,930

plus

9,445

"C44D6AEDBC29AAC4_27C54D5F4B8844A6_6038_UN"

"C44D6AEDBC29AAC4"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CCC3OCC(C)(C)C3)=O"

"C22H34BNO5"

403.3243

6

1

5

66.02

0.6818

577.7517

null

1

0 0

6

29

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C22H34BNO5/c1-20(2)13-16(27-14-20)9-11-19(25)24-18-12-15(26-7)8-10-17(18)23-28-21(3,4)22(5,6)29-23/h8,10,12,16H,9,11,13-14H2,1-7H3,(H,24,25)"

"InChIKey=DLMWFVAVWASEHF-UHFFFAOYSA-N"

"C44D6AEDBC29AAC4"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"5EBF310867B6225E"

"[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]3([CH3:41])[CH2:42][O:43][CH:44]([CH2:45][CH2:46][C:47](=[O:48])O)[CH2:50]3>>[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]([CH2:46][CH2:45][CH:44]3[O:43][CH2:42][C:40]([CH3:39])([CH3:41])[CH2:50]3)=[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

"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!C9H16O3/c1-9(2)5-7(12-6-9)3-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)<>C22H34BNO5/c1-20(2)13-16(27-14-20)9-11-19(25)24-18-12-15(26-7)8-10-17(18)23-28-21(3,4)22(5,6)29-23/h8,10,12,16H,9,11,13-14H2,1-7H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-QPJLDEFMRCZCEW-UHFFFAOYSA-N--DLMWFVAVWASEHF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YFDHKLGOAF-DLMWFVAVWA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IZQBLPGZUXRMFOKLK-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

"www.enaminestore.com/catalog/EN300-1654459"

"1A877D9756A40290"

"CC1(C)COC(CCC(=O)O)C1"

ENAMINE2019Q4

"EN300-374314"

"InChI=1S/C9H16O3/c1-9(2)5-7(12-6-9)3-4-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)"

"InChIKey=QPJLDEFMRCZCEW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-374314"

5,930

plus

9,446

"0D2802392F30D722_51441B6C4202B57F_6038_DP"

"0D2802392F30D722"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C4=C(C3CCCN3)[NH]N=N4)=O"

"C20H28BN5O4"

413.2823

5

3

7

110.39

0.55

620.3181

null

0.5

3 0

9

30

"1 0 1 0 0 0"

4

2

"InChI=1S/C20H28BN5O4/c1-19(2)20(3,4)30-21(29-19)13-9-8-12(28-5)11-15(13)23-18(27)17-16(24-26-25-17)14-7-6-10-22-14/h8-9,11,14,22H,6-7,10H2,1-5H3,(H,23,27)(H,24,25,26)"

"InChIKey=ZFNAOINGMIMUQF-UHFFFAOYSA-N"

"D06A977944F4452E"

null

0

""

"0 0 0 0 0 0"

null

358

"plus 100 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"8D1F29725BFE9041"

"[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][CH2:49][CH:50]3[C:51]4=[C:52]([N:53]=[N:54][NH:55]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:52]4=[C:51]([CH:50]3[CH2:49][CH2:48][CH2:47][N:46]3[C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[NH:55][N:54]=[N:53]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

"RInChI=1.00.1S/C12H18N4O4/c1-12(2,3)20-11(19)16-6-4-5-7(16)8-9(10(17)18)14-15-13-8/h7H,4-6H2,1-3H3,(H,17,18)(H,13,14,15)!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<>C25H36BN5O6/c1-23(2,3)35-22(33)31-13-9-10-18(31)19-20(29-30-28-19)21(32)27-17-14-15(34-8)11-12-16(17)26-36-24(4,5)25(6,7)37-26/h11-12,14,18H,9-10,13H2,1-8H3,(H,27,32)(H,28,29,30)/d+"

"Long-RInChIKey=SA-FUHFF-QHDCLZHHOOVMIS-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--IVZPHCXKPFDTGC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NQXDZHCYEJ-IVZPHCXKPF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VSJTUYCGMJUALRQDT-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

"www.enaminestore.com/catalog/EN300-1654459"

"6C062BA45F2EF349"

"CC(C)(C)OC(=O)N1CCCC1C2=C(N=N[NH]2)C(=O)O"

ENAMINE2019Q4

"EN300-374316"

"InChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)16-6-4-5-7(16)8-9(10(17)18)14-15-13-8/h7H,4-6H2,1-3H3,(H,17,18)(H,13,14,15)"

"InChIKey=QHDCLZHHOOVMIS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-374316"

5,930

plus

9,447

"4A58B6384DC14EC5_A629EB329D58DBA7_6038_UN"

"4A58B6384DC14EC5"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CCC5=CC=C(OCC3=C(C)OC(=N3)C4=CC=CC=C4)C=C5)=O"

"C33H37BN2O6"

568.4751

10

1

7

92.05

0.3333

858.6022

null

0.75

1 0

8

42

"0 0 0 0 0 0"

5

4

1

"InChI=1S/C33H37BN2O6/c1-22-29(36-31(40-22)24-10-8-7-9-11-24)21-39-25-15-12-23(13-16-25)14-19-30(37)35-28-20-26(38-6)17-18-27(28)34-41-32(2,3)33(4,5)42-34/h7-13,15-18,20H,14,19,21H2,1-6H3,(H,35,37)"

"InChIKey=IHOUAUZCTSGYBW-UHFFFAOYSA-N"

"4A58B6384DC14EC5"

null

0

""

"0 0 0 0 0 0"

null

438

"too_many_atoms 100 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 113.333 non_allowed_atom_in_main_fragment 100"

"65310E840DB48C5A"

"[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]3=[C:41]([N:42]=[C:43]([O:44]3)[C:45]4=[CH:46][CH:47]=[CH:48][CH:49]=[CH:50]4)[CH2:51][O:52][C:53]5=[CH:54][CH:55]=[C:56]([CH:57]=[CH:58]5)[CH2:59][CH2:60][C:61](=[O:62])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:61]([CH2:60][CH2:59][C:56]5=[CH:55][CH:54]=[C:53]([O:52][CH2:51][C:41]3=[C:40]([CH3:39])[O:44][C:43](=[N:42]3)[C:45]4=[CH:46][CH:47]=[CH:48][CH:49]=[CH:50]4)[CH:58]=[CH:57]5)=[O:62]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C20H19NO4/c1-14-18(21-20(25-14)16-5-3-2-4-6-16)13-24-17-10-7-15(8-11-17)9-12-19(22)23/h2-8,10-11H,9,12-13H2,1H3,(H,22,23)<>C33H37BN2O6/c1-22-29(36-31(40-22)24-10-8-7-9-11-24)21-39-25-15-12-23(13-16-25)14-19-30(37)35-28-20-26(38-6)17-18-27(28)34-41-32(2,3)33(4,5)42-34/h7-13,15-18,20H,14,19,21H2,1-6H3,(H,35,37)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-BVILYIQBHXIHEN-UHFFFAOYSA-N--IHOUAUZCTSGYBW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YAQMMAFAMO-IHOUAUZCTS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=AZVUEXGYWRVDCBGHK-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

"www.enaminestore.com/catalog/EN300-1654459"

"9B6BDBFA80749D91"

"CC1=C(N=C(O1)C2=CC=CC=C2)COC3=CC=C(C=C3)CCC(=O)O"

ENAMINE2019Q4

"EN300-374328"

"InChI=1S/C20H19NO4/c1-14-18(21-20(25-14)16-5-3-2-4-6-16)13-24-17-10-7-15(8-11-17)9-12-19(22)23/h2-8,10-11H,9,12-13H2,1H3,(H,22,23)"

"InChIKey=BVILYIQBHXIHEN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-374328"

5,930

plus

9,448

"A546DB44BFBE215C_A0F4ECA532238964_6038_UN"

"A546DB44BFBE215C"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C34CC(C(C)(C)C)(C3)C4)=O"

"C23H34BNO4"

399.3359

5

1

4

56.79

0.6957

647.0811

null

1

0 0

5

29

"0 0 0 0 0 0"

3

5

4

1

4

"InChI=1S/C23H34BNO4/c1-19(2,3)23-12-22(13-23,14-23)18(26)25-17-11-15(27-8)9-10-16(17)24-28-20(4,5)21(6,7)29-24/h9-11H,12-14H2,1-8H3,(H,25,26)"

"InChIKey=FWBLSHCHJWIYES-UHFFFAOYSA-N"

"A546DB44BFBE215C"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"D4F2B4589ABF97BB"

"[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])[C:43]34[CH2:44][C:45]([CH2:46]3)([C:47](=[O:48])O)[CH2:50]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:45]34[CH2:44][C:43]([C:40]([CH3:39])([CH3:41])[CH3:42])([CH2:46]3)[CH2:50]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

"RInChI=1.00.1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(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<>C23H34BNO4/c1-19(2,3)23-12-22(13-23,14-23)18(26)25-17-11-15(27-8)9-10-16(17)24-28-20(4,5)21(6,7)29-24/h9-11H,12-14H2,1-8H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-UUWIRUOYXBPCQC-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--FWBLSHCHJWIYES-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JDDNAUIOXO-FWBLSHCHJW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KZPJHZJNBDHRRYQYB-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

"www.enaminestore.com/catalog/EN300-1654459"

"9DB6DC6D2F0FCF52"

"CC(C)(C)C12CC(C1)(C(=O)O)C2"

ENAMINE2019Q4

"EN300-378122"

"InChI=1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(H,11,12)"

"InChIKey=UUWIRUOYXBPCQC-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-378122"

5,930

plus

9,449

"8227AA0D66EF6917_DE9D4863798EF771_6038_UN"

"8227AA0D66EF6917"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=C(C=CC=C3)N4CCCC4=O"

"C25H31BN2O5"

450.3403

6

1

5

77.1

0.44

713.5858

null

1

0 0

6

33

"0 0 0 0 0 0"

4

2

"InChI=1S/C25H31BN2O5/c1-24(2)25(3,4)33-26(32-24)19-13-12-18(31-5)16-20(19)27-22(29)15-17-9-6-7-10-21(17)28-14-8-11-23(28)30/h6-7,9-10,12-13,16H,8,11,14-15H2,1-5H3,(H,27,29)"

"InChIKey=MMBHKGRLBYHMDQ-UHFFFAOYSA-N"

"8227AA0D66EF6917"

null

0

""

"0 0 0 0 0 0"

null

278

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100"

"B5A438F368A04ABD"

"[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=[C:44]([CH:45]=[CH:46][CH:47]=[CH:48]3)[N:49]4[CH2:50][CH2:51][CH2:52][C:53]4=[O: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][C:43]3=[C:44]([CH:45]=[CH:46][CH:47]=[CH:48]3)[N:49]4[CH2:50][CH2:51][CH2:52][C:53]4=[O: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

"RInChI=1.00.1S/C12H13NO3/c14-11-6-3-7-13(11)10-5-2-1-4-9(10)8-12(15)16/h1-2,4-5H,3,6-8H2,(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<>C25H31BN2O5/c1-24(2)25(3,4)33-26(32-24)19-13-12-18(31-5)16-20(19)27-22(29)15-17-9-6-7-10-21(17)28-14-8-11-23(28)30/h6-7,9-10,12-13,16H,8,11,14-15H2,1-5H3,(H,27,29)/d+"

"Long-RInChIKey=SA-FUHFF-FCLBHKVFUDDYCD-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--MMBHKGRLBYHMDQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FNHVKYRVUM-MMBHKGRLBY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IJCIMZXGZJWYAYVLG-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

"www.enaminestore.com/catalog/EN300-1654459"

"E3DF78AB64A2B147"

"OC(=O)CC1=C(C=CC=C1)N2CCCC2=O"

ENAMINE2019Q4

"EN300-378181"

"InChI=1S/C12H13NO3/c14-11-6-3-7-13(11)10-5-2-1-4-9(10)8-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)"

"InChIKey=FCLBHKVFUDDYCD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-378181"

5,930

plus

9,450

"8D40661CD0063212_804C652FA7360FCC_6038_UN"

"8D40661CD0063212"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C=CC3=CC(=C(C=C3)Cl)Cl"

"C22H24BCl2NO4"

448.1519

5

1

4

56.79

0.3182

628.6271

null

1

0 0

5

30

"0 0 0 1 0 1"

3

2

1

"InChI=1S/C22H24BCl2NO4/c1-21(2)22(3,4)30-23(29-21)16-9-8-15(28-5)13-19(16)26-20(27)11-7-14-6-10-17(24)18(25)12-14/h6-13H,1-5H3,(H,26,27)/b11-7+"

"InChIKey=ONRLMVWTHIRNDU-YRNVUSSQSA-N"

"8D40661CD0063212"

null

0

""

"0 1 0 0 0 0"

null

258

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"3599522C0E74D7D1"

"[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][C:46](=[C:47]([CH:48]=[CH:49]3)[Cl:50])[Cl: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:40](=[O:41])[CH:42]=[CH:43][C:44]3=[CH:45][C:46](=[C:47]([CH:48]=[CH:49]3)[Cl:50])[Cl: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

"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!C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)<>C22H24BCl2NO4/c1-21(2)22(3,4)30-23(29-21)16-9-8-15(28-5)13-19(16)26-20(27)11-7-14-6-10-17(24)18(25)12-14/h6-13H,1-5H3,(H,26,27)/b11-7+/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-RRLUFPHCTSFKNR-UHFFFAOYSA-N--ONRLMVWTHIRNDU-YRNVUSSQSA-N"

"Short-RInChIKey=SA-FUHFF-XSURXWKPDH-ONRLMVWTHI-UHFFFADPSC-NUHFF-NHCNC-NUHFF-ZZZ"

"Web-RInChIKey=MBMWSVVYHZVCFGTUY-NQPBSWNJQTHNRSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"BD0E55E7BA1A49FA"

"OC(=O)C=CC1=CC(=C(C=C1)Cl)Cl"

ENAMINE2019Q4

"EN300-364792"

"InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)"

"InChIKey=RRLUFPHCTSFKNR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-364792"

5,930

plus

9,451

"5A3ED6FB80E5D471_A8605D5062E607EE_6038_UN"

"5A3ED6FB80E5D471"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3=C(C)N=C(S3)C4CCC4)=O"

"C23H31BN2O4S"

442.3789

6

1

6

97.92

0.5652

643.4877

null

0.5

1 0

7

31

"0 0 0 0 0 0"

4

2

"InChI=1S/C23H31BN2O4S/c1-14-19(31-21(25-14)15-8-7-9-15)13-20(27)26-18-12-16(28-6)10-11-17(18)24-29-22(2,3)23(4,5)30-24/h10-12,15H,7-9,13H2,1-6H3,(H,26,27)"

"InChIKey=WAJYIDMCZKRNIR-UHFFFAOYSA-N"

"5A3ED6FB80E5D471"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"383BE14EC65B5E1A"

"[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]3=[C:41]([S:42][C:43](=[N:44]3)[CH:45]4[CH2:46][CH2:47][CH2:48]4)[CH2:49][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]([CH2:49][C:41]3=[C:40]([CH3:39])[N:44]=[C:43]([S:42]3)[CH:45]4[CH2:46][CH2:47][CH2:48]4)=[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

"RInChI=1.00.1S/C10H13NO2S/c1-6-8(5-9(12)13)14-10(11-6)7-3-2-4-7/h7H,2-5H2,1H3,(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<>C23H31BN2O4S/c1-14-19(31-21(25-14)15-8-7-9-15)13-20(27)26-18-12-16(28-6)10-11-17(18)24-29-22(2,3)23(4,5)30-24/h10-12,15H,7-9,13H2,1-6H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-OVLIMIZSBAJETR-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--WAJYIDMCZKRNIR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OIBDDZFQWH-WAJYIDMCZK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZONGHYRCNKULQKUPL-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

"www.enaminestore.com/catalog/EN300-1654459"

"95226D987FCA41D8"

"CC1=C(SC(=N1)C2CCC2)CC(=O)O"

ENAMINE2019Q4

"EN300-365922"

"InChI=1S/C10H13NO2S/c1-6-8(5-9(12)13)14-10(11-6)7-3-2-4-7/h7H,2-5H2,1H3,(H,12,13)"

"InChIKey=OVLIMIZSBAJETR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365922"

5,930

plus

9,452

"C6A8800AC3CBB44B_71DB04E6060CD488_6038_UN"

"C6A8800AC3CBB44B"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=CSC(=N3)C4CC[S](=O)(=O)C4"

"C22H29BN2O6S2"

492.4109

6

1

8

140.44

0.5455

817.2329

null

0.5

1 0

9

33

"1 0 1 0 0 0"

4

2

"InChI=1S/C22H29BN2O6S2/c1-21(2)22(3,4)31-23(30-21)17-7-6-16(29-5)11-18(17)25-19(26)10-15-12-32-20(24-15)14-8-9-33(27,28)13-14/h6-7,11-12,14H,8-10,13H2,1-5H3,(H,25,26)"

"InChIKey=CTJCXLKLIUSTPO-UHFFFAOYSA-N"

"C6A8800AC3CBB44B"

null

0

""

"0 0 0 0 0 0"

null

278

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100"

"F91409E70337783C"

"[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][S:45][C:46](=[N:47]3)[CH:48]4[CH2:49][CH2:50][S:51](=[O:52])(=[O: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])[CH2:42][C:43]3=[CH:44][S:45][C:46](=[N:47]3)[CH:48]4[CH2:49][CH2:50][S:51](=[O:52])(=[O: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

"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!C9H11NO4S2/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)<>C22H29BN2O6S2/c1-21(2)22(3,4)31-23(30-21)17-7-6-16(29-5)11-18(17)25-19(26)10-15-12-32-20(24-15)14-8-9-33(27,28)13-14/h6-7,11-12,14H,8-10,13H2,1-5H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-MRFONOUDCDVXKN-UHFFFAOYSA-N--CTJCXLKLIUSTPO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XBBHSEAJAG-CTJCXLKLIU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LOVCHCGVNJZCBQZWE-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

"www.enaminestore.com/catalog/EN300-1654459"

"4C99342E1B2092BE"

"OC(=O)CC1=CSC(=N1)C2CC[S](=O)(=O)C2"

ENAMINE2019Q4

"EN300-365924"

"InChI=1S/C9H11NO4S2/c11-8(12)3-7-4-15-9(10-7)6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)"

"InChIKey=MRFONOUDCDVXKN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-365924"

5,930

plus

9,453

"A7CC79EB7FB27AF3_ADC01315E0F106C1_6038_UN"

"A7CC79EB7FB27AF3"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(C(OCC)=O)C(C)C)=O"

"C21H32BNO6"

405.2969

8

1

6

83.09

0.619

577.7204

null

1

0 0

7

29

"1 0 1 0 0 0"

2

1

"InChI=1S/C21H32BNO6/c1-9-27-19(25)17(13(2)3)18(24)23-16-12-14(26-8)10-11-15(16)22-28-20(4,5)21(6,7)29-22/h10-13,17H,9H2,1-8H3,(H,23,24)"

"InChIKey=MUDUGVRJTLBNSK-UHFFFAOYSA-N"

"A7CC79EB7FB27AF3"

null

0

""

"0 0 0 0 0 0"

null

287

"aniline_acyl_newd 25 ester 35 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"C4B1C1863F2BE64E"

"[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][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[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:44]([C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH:45]([CH3:46])[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

"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!C8H14O4/c1-4-12-8(11)6(5(2)3)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)<>C21H32BNO6/c1-9-27-19(25)17(13(2)3)18(24)23-16-12-14(26-8)10-11-15(16)22-28-20(4,5)21(6,7)29-22/h10-13,17H,9H2,1-8H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-HIAMVOUYSXARIQ-UHFFFAOYSA-N--MUDUGVRJTLBNSK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WTGLOXIIHZ-MUDUGVRJTL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QZMASTMMCTYTBUJHC-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

"www.enaminestore.com/catalog/EN300-1654459"

"908223DDFDDD40F7"

"CCOC(=O)C(C(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-140825"

"InChI=1S/C8H14O4/c1-4-12-8(11)6(5(2)3)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)"

"InChIKey=HIAMVOUYSXARIQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-140825"

5,930

plus

9,454

"380CD7B3EDA1225E_3A2415C373FE3F03_6038_UN"

"380CD7B3EDA1225E"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3=N[NH]C(=C3)C4=C[NH]C5=C4C=CC=C5"

"C25H27BN4O4"

458.3227

5

3

5

101.26

0.28

736.4273

null

0.5

1 0

8

34

"0 0 0 0 0 0"

4

5

4

1

"InChI=1S/C25H27BN4O4/c1-24(2)25(3,4)34-26(33-24)18-11-10-15(32-5)12-21(18)28-23(31)22-13-20(29-30-22)17-14-27-19-9-7-6-8-16(17)19/h6-14,27H,1-5H3,(H,28,31)(H,29,30)"

"InChIKey=MSRXQARHUULOJW-UHFFFAOYSA-N"

"9DFA3F508A58B306"

null

0

""

"0 0 0 0 0 0"

null

285

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 60 non_allowed_atom_in_main_fragment 100"

"947B75495178F77F"

"[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][NH:44][C:46](=[CH:47]3)[C:48]4=[CH:49][NH:50][C:52]5=[C:53]4[CH:54]=[CH:55][CH:56]=[CH:57]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=[N:43][NH:44][C:46](=[CH:47]3)[C:48]4=[CH:49][NH:50][C:52]5=[C:53]4[CH:54]=[CH:55][CH:56]=[CH:57]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

"RInChI=1.00.1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)!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<>C25H27BN4O4/c1-24(2)25(3,4)34-26(33-24)18-11-10-15(32-5)12-21(18)28-23(31)22-13-20(29-30-22)17-14-27-19-9-7-6-8-16(17)19/h6-14,27H,1-5H3,(H,28,31)(H,29,30)/d+"

"Long-RInChIKey=SA-FUHFF-LWCOJZLPIRKQIZ-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--MSRXQARHUULOJW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GYMCYDCTXN-MSRXQARHUU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DSOJBIRLFANUTBCIH-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

"www.enaminestore.com/catalog/EN300-1654459"

"0766250B6ED27935"

"OC(=O)C1=N[NH]C(=C1)C2=C[NH]C3=C2C=CC=C3"

ENAMINE2019Q4

"EN300-144641"

"InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)"

"InChIKey=LWCOJZLPIRKQIZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-144641"

5,930

plus

9,455

"B5175F1047F82098_4DCFB9F45BB842E9_6038_UN"

"B5175F1047F82098"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC(=C(C)C=N3)C)=O"

"C21H27BN2O4"

382.2653

4

1

5

69.68

0.4286

554.6088

null

0.5

1 0

6

28

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C21H27BN2O4/c1-13-10-18(23-12-14(13)2)19(25)24-17-11-15(26-7)8-9-16(17)22-27-20(3,4)21(5,6)28-22/h8-12H,1-7H3,(H,24,25)"

"InChIKey=FQLBASAKBGUADL-UHFFFAOYSA-N"

"B5175F1047F82098"

null

0

""

"0 0 0 0 0 0"

null

245

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100"

"4FC20FA9A89007B0"

"[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]3=[C:41]([CH:42]=[C:43]([N:44]=[CH:45]3)[C:46](=[O:47])O)[CH3:49]>>[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:46]([C:43]3=[CH:42][C:41](=[C:40]([CH3:39])[CH:45]=[N:44]3)[CH3:49])=[O:47]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C8H9NO2/c1-5-3-7(8(10)11)9-4-6(5)2/h3-4H,1-2H3,(H,10,11)<>C21H27BN2O4/c1-13-10-18(23-12-14(13)2)19(25)24-17-11-15(26-7)8-9-16(17)22-27-20(3,4)21(5,6)28-22/h8-12H,1-7H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-BWRKTZNPOWQFRQ-UHFFFAOYSA-N--FQLBASAKBGUADL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GKFQBUYGGG-FQLBASAKBG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XOPJITHPBBCHAWUUK-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

"www.enaminestore.com/catalog/EN300-1654459"

"708D893C469404DF"

"CC1=C(C=C(N=C1)C(=O)O)C"

ENAMINE2019Q4

"EN300-172830"

"InChI=1S/C8H9NO2/c1-5-3-7(8(10)11)9-4-6(5)2/h3-4H,1-2H3,(H,10,11)"

"InChIKey=BWRKTZNPOWQFRQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-172830"

5,930

plus

9,456

"EB173DA136BECDF2_72C154A498632B53_6038_UN"

"EB173DA136BECDF2"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C4CCC3CC3CC4"

"C22H32BNO4"

385.3091

4

1

4

56.79

0.6818

567.0858

null

1

0 0

5

28

"2 0 2 0 0 0"

3

4

1

3

"InChI=1S/C22H32BNO4/c1-21(2)22(3,4)28-23(27-21)18-11-10-17(26-5)13-19(18)24-20(25)14-6-8-15-12-16(15)9-7-14/h10-11,13-16H,6-9,12H2,1-5H3,(H,24,25)"

"InChIKey=UMXNQBWPIYFANW-UHFFFAOYSA-N"

"EB173DA136BECDF2"

null

0

""

"0 0 0 0 0 0"

null

345

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 c7ring 100 non_allowed_atom_in_main_fragment 100"

"49DE5FCDEA3D616C"

"[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][CH2:44][CH:45]3[CH2:46][CH:47]3[CH2:48][CH2:49]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][CH2:44][CH:45]3[CH2:46][CH:47]3[CH2:48][CH2:49]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

"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!C9H14O2/c10-9(11)6-1-3-7-5-8(7)4-2-6/h6-8H,1-5H2,(H,10,11)<>C22H32BNO4/c1-21(2)22(3,4)28-23(27-21)18-11-10-17(26-5)13-19(18)24-20(25)14-6-8-15-12-16(15)9-7-14/h10-11,13-16H,6-9,12H2,1-5H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-SYZCVZHKNRHROQ-UHFFFAOYSA-N--UMXNQBWPIYFANW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FWSHGQIPKV-UMXNQBWPIY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RMWMIPDTUGZBARWLS-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

"www.enaminestore.com/catalog/EN300-1654459"

"4F83646C854F6D65"

"OC(=O)C2CCC1CC1CC2"

ENAMINE2019Q4

"EN300-372914"

"InChI=1S/C9H14O2/c10-9(11)6-1-3-7-5-8(7)4-2-6/h6-8H,1-5H2,(H,10,11)"

"InChIKey=SYZCVZHKNRHROQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-372914"

5,930

plus

9,457

"3182A6FE83B4F783_459DC4D5E2A7073D_6038_UN"

"3182A6FE83B4F783"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=C(C)C=CC(=C3F)Br)=O"

"C21H24BBrFNO4"

464.1373

4

1

5

56.79

0.381

591.2302

null

1

0 0

6

29

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C21H24BBrFNO4/c1-12-7-10-15(23)18(24)17(12)19(26)25-16-11-13(27-6)8-9-14(16)22-28-20(2,3)21(4,5)29-22/h7-11H,1-6H3,(H,25,26)"

"InChIKey=HQIJQPRXVTUYKG-UHFFFAOYSA-N"

"3182A6FE83B4F783"

null

0

""

"0 0 0 0 0 0"

null

286

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 bromine 34 non_allowed_atom_in_main_fragment 100"

"4D311251CB9DD074"

"[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]3=[C:41]([C:42](=[C:43]([CH:44]=[CH:45]3)[Br:46])[F: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]([C:41]3=[C:40]([CH3:39])[CH:45]=[CH:44][C:43](=[C:42]3[F:47])[Br:46])=[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

"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!C8H6BrFO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3H,1H3,(H,11,12)<>C21H24BBrFNO4/c1-12-7-10-15(23)18(24)17(12)19(26)25-16-11-13(27-6)8-9-14(16)22-28-20(2,3)21(4,5)29-22/h7-11H,1-6H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-UWEYXKANOPMPLE-UHFFFAOYSA-N--HQIJQPRXVTUYKG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MXBOQAVDWA-HQIJQPRXVT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QJQAWPREZINXQIIMX-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

"www.enaminestore.com/catalog/EN300-1654459"

"78DFF41DFF8B410B"

"CC1=C(C(=C(C=C1)Br)F)C(=O)O"

ENAMINE2019Q4

"EN300-373000"

"InChI=1S/C8H6BrFO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3H,1H3,(H,11,12)"

"InChIKey=UWEYXKANOPMPLE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-373000"

5,930

plus

9,458

"06A45C9861E5B04E_9CA4B1079139C8A3_6038_UN"

"06A45C9861E5B04E"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C(CC)CC3=CC(=CC=C3)C)=O"

"C25H34BNO4"

423.3579

7

1

4

56.79

0.48

594.3294

null

1

0 0

5

31

"1 0 1 0 0 0"

3

2

1

"InChI=1S/C25H34BNO4/c1-8-19(15-18-11-9-10-17(2)14-18)23(28)27-22-16-20(29-7)12-13-21(22)26-30-24(3,4)25(5,6)31-26/h9-14,16,19H,8,15H2,1-7H3,(H,27,28)"

"InChIKey=CGFNIBDOWGRQNE-UHFFFAOYSA-N"

"06A45C9861E5B04E"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"23D8106EA5E5507D"

"[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][CH:41]([CH2:42][C:43]3=[CH:44][C:45](=[CH:46][CH:47]=[CH:48]3)[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]([CH:41]([CH2:40][CH3:39])[CH2:42][C:43]3=[CH:44][C:45](=[CH:46][CH:47]=[CH:48]3)[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

"RInChI=1.00.1S/C12H16O2/c1-3-11(12(13)14)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3,(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<>C25H34BNO4/c1-8-19(15-18-11-9-10-17(2)14-18)23(28)27-22-16-20(29-7)12-13-21(22)26-30-24(3,4)25(5,6)31-26/h9-14,16,19H,8,15H2,1-7H3,(H,27,28)/d+"

"Long-RInChIKey=SA-FUHFF-YSTKXRCHDCTBKP-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--CGFNIBDOWGRQNE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZWAJAXOAIQ-CGFNIBDOWG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QZWKJGACFOZCLSAYN-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

"www.enaminestore.com/catalog/EN300-1654459"

"A1E681CF8C158E95"

"CCC(CC1=CC(=CC=C1)C)C(=O)O"

ENAMINE2019Q4

"EN300-367270"

"InChI=1S/C12H16O2/c1-3-11(12(13)14)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3,(H,13,14)"

"InChIKey=YSTKXRCHDCTBKP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-367270"

5,930

plus

9,459

"13095C1C3BDB9950_6D9F01964D651E9D_6038_UN"

"13095C1C3BDB9950"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C4=C3C=C[NH]C3=CN=C4"

"C21H24BN3O4"

393.2483

4

2

5

85.47

0.3333

600.7336

null

0.3333

1 0

7

29

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C21H24BN3O4/c1-20(2)21(3,4)29-22(28-20)16-7-6-13(27-5)10-17(16)25-19(26)15-11-23-12-18-14(15)8-9-24-18/h6-12,24H,1-5H3,(H,25,26)"

"InChIKey=AJZXUGIBTMFHOV-UHFFFAOYSA-N"

"13095C1C3BDB9950"

null

0

""

"0 0 0 0 0 0"

null

252

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 26.6667 non_allowed_atom_in_main_fragment 100"

"971B735C75A45878"

"[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]4=[C:43]3[CH:44]=[CH:45][NH:46][C:48]3=[CH:49][N:50]=[CH:51]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]4=[C:43]3[CH:44]=[CH:45][NH:46][C:48]3=[CH:49][N:50]=[CH:51]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

"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!C8H6N2O2/c11-8(12)6-3-9-4-7-5(6)1-2-10-7/h1-4,10H,(H,11,12)<>C21H24BN3O4/c1-20(2)21(3,4)29-22(28-20)16-7-6-13(27-5)10-17(16)25-19(26)15-11-23-12-18-14(15)8-9-24-18/h6-12,24H,1-5H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-UMQBYDSAXRUHKA-UHFFFAOYSA-N--AJZXUGIBTMFHOV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MCTLVEQMIN-AJZXUGIBTM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PUSVCBIGWTYJAHCLM-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

"www.enaminestore.com/catalog/EN300-1654459"

"50DD315E504958AB"

"OC(=O)C2=C1C=C[NH]C1=CN=C2"

ENAMINE2019Q4

"EN300-311734"

"InChI=1S/C8H6N2O2/c11-8(12)6-3-9-4-7-5(6)1-2-10-7/h1-4,10H,(H,11,12)"

"InChIKey=UMQBYDSAXRUHKA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311734"

5,930

plus

9,460

"B974B2C4CCFD97C4_72768C326425A986_6038_UN"

"B974B2C4CCFD97C4"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCCC(=O)C3=CC=CC=C3"

"C24H30BNO5"

423.3147

8

1

5

73.86

0.4167

615.4592

null

1

0 0

6

31

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C24H30BNO5/c1-23(2)24(3,4)31-25(30-23)19-15-14-18(29-5)16-20(19)26-22(28)13-9-12-21(27)17-10-7-6-8-11-17/h6-8,10-11,14-16H,9,12-13H2,1-5H3,(H,26,28)"

"InChIKey=HLLOBCOOVMPNMI-UHFFFAOYSA-N"

"B974B2C4CCFD97C4"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"013FD377FBBD0C1C"

"[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][CH2:44][C:45](=[O:46])[C:47]3=[CH:48][CH:49]=[CH:50][CH:51]=[CH:52]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])[CH2:42][CH2:43][CH2:44][C:45](=[O:46])[C:47]3=[CH:48][CH:49]=[CH:50][CH:51]=[CH:52]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

"RInChI=1.00.1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(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<>C24H30BNO5/c1-23(2)24(3,4)31-25(30-23)19-15-14-18(29-5)16-20(19)26-22(28)13-9-12-21(27)17-10-7-6-8-11-17/h6-8,10-11,14-16H,9,12-13H2,1-5H3,(H,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-SHKWSBAVRQZYLE-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--HLLOBCOOVMPNMI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DLTFYNNLHQ-HLLOBCOOVM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HOYJLPDPWHAQHMCTI-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

"www.enaminestore.com/catalog/EN300-1654459"

"4F34BCFA7909EFB0"

"OC(=O)CCCC(=O)C1=CC=CC=C1"

ENAMINE2019Q4

"EN300-178724"

"InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)"

"InChIKey=SHKWSBAVRQZYLE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-178724"

5,930

plus

9,461

"3D5B4240DA630BFF_08819429DFD3FBE7_6038_UN"

"3D5B4240DA630BFF"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C3CCC=CCC3"

"C21H30BNO4"

371.2823

4

1

4

56.79

0.5714

536.3849

null

1

0 0

5

27

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)17-13-12-16(25-5)14-18(17)23-19(24)15-10-8-6-7-9-11-15/h6-7,12-15H,8-11H2,1-5H3,(H,23,24)"

"InChIKey=BFAPOJCECNKBHN-UHFFFAOYSA-N"

"A3525CA0F7A84A98"

null

0

""

"0 0 0 0 0 0"

null

338

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 13.3333 c7ring 100 non_allowed_atom_in_main_fragment 100"

"E46E2150D62BD832"

"[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][CH:45]=[CH:46][CH2:47][CH2:48]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]3[CH2:43][CH2:44][CH:45]=[CH:46][CH2:47][CH2:48]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

"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/c9-8(10)7-5-3-1-2-4-6-7/h1-2,7H,3-6H2,(H,9,10)<>C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)17-13-12-16(25-5)14-18(17)23-19(24)15-10-8-6-7-9-11-15/h6-7,12-15H,8-11H2,1-5H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-MVALBWJIVQGSGK-UHFFFAOYSA-N--BFAPOJCECNKBHN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HMHGKGDOSV-BFAPOJCECN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KDTMGFJKGVROBMLCY-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

"www.enaminestore.com/catalog/EN300-1654459"

"35C3A4E1C2FFBDD1"

"OC(=O)C1CCC=CCC1"

ENAMINE2019Q4

"EN300-44190"

"InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h1-2,7H,3-6H2,(H,9,10)"

"InChIKey=MVALBWJIVQGSGK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-44190"

5,930

plus

9,462

"96DB52961521839A_D1BEE2BD760EE2B1_6038_UN"

"96DB52961521839A"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCCCC3=CC=CC=C3"

"C24H32BNO4"

409.3311

8

1

4

56.79

0.4583

545.4092

null

1

0 0

5

30

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)20-16-15-19(28-5)17-21(20)26-22(27)14-10-9-13-18-11-7-6-8-12-18/h6-8,11-12,15-17H,9-10,13-14H2,1-5H3,(H,26,27)"

"InChIKey=ZWJXMYIMCKSBAW-UHFFFAOYSA-N"

"96DB52961521839A"

null

0

""

"0 0 0 0 0 0"

null

268

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100 C4 10"

"F8108F22B89BCB09"

"[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][CH2:44][CH2:45][C:46]3=[CH:47][CH:48]=[CH:49][CH:50]=[CH:51]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])[CH2:42][CH2:43][CH2:44][CH2:45][C:46]3=[CH:47][CH:48]=[CH:49][CH:50]=[CH:51]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

"RInChI=1.00.1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(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<>C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)20-16-15-19(28-5)17-21(20)26-22(27)14-10-9-13-18-11-7-6-8-12-18/h6-8,11-12,15-17H,9-10,13-14H2,1-5H3,(H,26,27)/d+"

"Long-RInChIKey=SA-FUHFF-BYHDDXPKOZIZRV-UHFFFAOYSA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--ZWJXMYIMCKSBAW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MUQJRGPFLV-ZWJXMYIMCK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SGFFTALFQSGBCLUVI-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

"www.enaminestore.com/catalog/EN300-1654459"

"ECFCD2756B22A487"

"OC(=O)CCCCC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-56329"

"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)"

"InChIKey=BYHDDXPKOZIZRV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-56329"

5,930

plus

9,463

"130F79D51A93CE0F_98E01675160CB498_6038_UN"

"130F79D51A93CE0F"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CC3=CC=C(S3)[S](=O)(=O)NCC=C"

"C22H29BN2O6S2"

492.4109

9

2

8

139.58

0.4091

800.1939

null

0.5

1 0

9

33

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C22H29BN2O6S2/c1-7-12-24-33(27,28)20-11-9-16(32-20)14-19(26)25-18-13-15(29-6)8-10-17(18)23-30-21(2,3)22(4,5)31-23/h7-11,13,24H,1,12,14H2,2-6H3,(H,25,26)"

"InChIKey=HIQMUZXSQFRQDY-UHFFFAOYSA-N"

"130F79D51A93CE0F"

null

0

""

"0 0 0 0 0 0"

null

278

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 53.3333 non_allowed_atom_in_main_fragment 100"

"7DFDCBBE4656510D"

"[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][CH:45]=[C:46]([S:47]3)[S:48](=[O:49])(=[O:50])[NH:51][CH2:52][CH:53]=[CH2:54])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][C:43]3=[CH:44][CH:45]=[C:46]([S:47]3)[S:48](=[O:49])(=[O:50])[NH:51][CH2:52][CH:53]=[CH2:54]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

0

"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!C9H11NO4S2/c1-2-5-10-16(13,14)9-4-3-7(15-9)6-8(11)12/h2-4,10H,1,5-6H2,(H,11,12)<>C22H29BN2O6S2/c1-7-12-24-33(27,28)20-11-9-16(32-20)14-19(26)25-18-13-15(29-6)8-10-17(18)23-30-21(2,3)22(4,5)31-23/h7-11,13,24H,1,12,14H2,2-6H3,(H,25,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-XJXBTVRDYPJRJL-UHFFFAOYSA-N--HIQMUZXSQFRQDY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RNCSFUMUIC-HIQMUZXSQF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KHQMOFNMWYRHNBSFR-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

"www.enaminestore.com/catalog/EN300-1654459"

"A5A226BD0B20F2AE"

"OC(=O)CC1=CC=C(S1)[S](=O)(=O)NCC=C"

ENAMINE2019Q4

"EN300-367495"

"InChI=1S/C9H11NO4S2/c1-2-5-10-16(13,14)9-4-3-7(15-9)6-8(11)12/h2-4,10H,1,5-6H2,(H,11,12)"

"InChIKey=XJXBTVRDYPJRJL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-367495"

5,930

plus

9,464

"3C78D62C329A30A7_B81078FA9C65662E_6038_DP"

"3C78D62C329A30A7"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC([C@@]3(CCCN3)C)=O"

"C19H29BN2O4"

360.2591

4

2

5

68.82

0.6316

525.6322

null

1

1 0

6

26

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C19H29BN2O4/c1-17(2)18(3,4)26-20(25-17)14-9-8-13(24-6)12-15(14)22-16(23)19(5)10-7-11-21-19/h8-9,12,21H,7,10-11H2,1-6H3,(H,22,23)/t19-/m0/s1"

"InChIKey=LGYJMQXGMNGQIL-IBGZPJMESA-N"

"3C78D62C329A30A7"

null

0

""

"0 0 0 0 0 0"

null

232

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 6.66667 non_allowed_atom_in_main_fragment 100"

"244E5DA2C5CA7A66"

"[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][CH2:49][C@@:50]3([CH3:51])[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]([C@@:50]3([CH2:49][CH2:48][CH2:47][N:46]3[C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])[CH3:51])=[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

"RInChI=1.00.1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m0/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<>C24H37BN2O6/c1-21(2,3)31-20(29)27-14-10-13-24(27,8)19(28)26-18-15-16(30-9)11-12-17(18)25-32-22(4,5)23(6,7)33-25/h11-12,15H,10,13-14H2,1-9H3,(H,26,28)/t24-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-YQXRKJHVAUKXRN-NSHDSACASA-N-AVWZIIGPVFTKIE-UHFFFAOYSA-N--YAOSSCHLVKQVGG-DEOSSOPVSA-N"

"Short-RInChIKey=SA-FUHFF-JATRPROUPI-YAOSSCHLVK-UHFFFADPSC-NUHGW-NISWW-NUHFF-ZZZ"

"Web-RInChIKey=QQZBSXFKPOCMOHIQR-NOSTDMLZRDAPJSA"

"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

"www.enaminestore.com/catalog/EN300-1654459"

"8552483281492018"

"CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)O"

ENAMINE2019Q4

"EN300-367497"

"InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1"

"InChIKey=YQXRKJHVAUKXRN-NSHDSACASA-N"

0

"www.enaminestore.com/catalog/EN300-367497"

5,930

plus

9,465

"4087854F25BD2033_5388BAE65E22E20B_6038_UN"

"4087854F25BD2033"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(CC3=C(N=C(SCC)S3)C)=O"

"C21H29BN2O4S2"

448.4011

7

1

7

123.22

0.5238

593.5554

null

0.5

1 0

8

30

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C21H29BN2O4S2/c1-8-29-19-23-13(2)17(30-19)12-18(25)24-16-11-14(26-7)9-10-15(16)22-27-20(3,4)21(5,6)28-22/h9-11H,8,12H2,1-7H3,(H,24,25)"

"InChIKey=KXVAZKPPWBLXCL-UHFFFAOYSA-N"

"4087854F25BD2033"

null

0

""

"0 0 0 0 0 0"

null

278

"alkylthio_N_aromatic 20 aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 33.3333 non_allowed_atom_in_main_fragment 100"

"A50F60F02AB144DB"

"[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][S:41][C:42]3=[N:43][C:44](=[C:45]([CH2:46][C:47](=[O:48])O)[S:50]3)[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:47]([CH2:46][C:45]3=[C:44]([N:43]=[C:42]([S:41][CH2:40][CH3:39])[S:50]3)[CH3:51])=[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

"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!C8H11NO2S2/c1-3-12-8-9-5(2)6(13-8)4-7(10)11/h3-4H2,1-2H3,(H,10,11)<>C21H29BN2O4S2/c1-8-29-19-23-13(2)17(30-19)12-18(25)24-16-11-14(26-7)9-10-15(16)22-27-20(3,4)21(5,6)28-22/h9-11H,8,12H2,1-7H3,(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-ZMFOTRMQXVYXKU-UHFFFAOYSA-N--KXVAZKPPWBLXCL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LJWFIVYUQB-KXVAZKPPWB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VFZJONIHIDKUNKOOX-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

"www.enaminestore.com/catalog/EN300-1654459"

"6ECA8A2E430EA43D"

"CCSC1=NC(=C(CC(=O)O)S1)C"

ENAMINE2019Q4

"EN300-371751"

"InChI=1S/C8H11NO2S2/c1-3-12-8-9-5(2)6(13-8)4-7(10)11/h3-4H2,1-2H3,(H,10,11)"

"InChIKey=ZMFOTRMQXVYXKU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-371751"

5,930

plus

9,466

"3E6A6D8B5243AA76_8B57512732A79FF9_6038_UN"

"3E6A6D8B5243AA76"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)C(F)C3CC3"

"C18H25BFNO4"

349.2082

5

1

5

56.79

0.6111

495.3045

null

1

0 0

6

25

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)13-9-8-12(23-5)10-14(13)21-16(22)15(20)11-6-7-11/h8-11,15H,6-7H2,1-5H3,(H,21,22)"

"InChIKey=UTEFAFAHKJVUOG-UHFFFAOYSA-N"

"3E6A6D8B5243AA76"

null

0

""

"0 0 0 0 0 0"

null

225

"aniline_acyl_newd 25 non_allowed_atom 100 non_allowed_atom_in_main_fragment 100"

"EF0714632C41962B"

"[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]([F:43])[CH:44]3[CH2:45][CH2:46]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]([F:43])[CH:44]3[CH2:45][CH2:46]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

"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!C5H7FO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2H2,(H,7,8)<>C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)13-9-8-12(23-5)10-14(13)21-16(22)15(20)11-6-7-11/h8-11,15H,6-7H2,1-5H3,(H,21,22)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-HEGZMVDTSMCYBM-UHFFFAOYSA-N--UTEFAFAHKJVUOG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DZCVZTTYBN-UTEFAFAHKJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OTNFOACSGLXXSDPSJ-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

"www.enaminestore.com/catalog/EN300-1654459"

"B61561EF2F8BD9CF"

"OC(=O)C(F)C1CC1"

ENAMINE2019Q4

"EN300-371752"

"InChI=1S/C5H7FO2/c6-4(5(7)8)3-1-2-3/h3-4H,1-2H2,(H,7,8)"

"InChIKey=HEGZMVDTSMCYBM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-371752"

5,930

plus

9,467

"ACB0F879B6A3C59F_58C58846FD0EC636_6038_DP"

"ACB0F879B6A3C59F"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(C3=CC(=NO3)C(O)=O)=O"

"C18H21BN2O7"

388.1831

5

2

8

120.12

0.3889

598.7415

null

0.5

1 1

9

28

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H21BN2O7/c1-17(2)18(3,4)28-19(27-17)11-7-6-10(25-5)8-12(11)20-15(22)14-9-13(16(23)24)21-26-14/h6-9H,1-5H3,(H,20,22)(H,23,24)"

"InChIKey=JFMJFJPLYHCRND-UHFFFAOYSA-N"

"ACB0F879B6A3C59F"

null

0

""

"0 0 0 0 0 0"

null

245

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 20 non_allowed_atom_in_main_fragment 100"

"356FC0D5277C7BDC"

"[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])[C:46]3=[N:47][O:48][C:49](=[CH:50]3)[C:51](=[O:52])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:51]([C:49]3=[CH:50][C:46](=[N:47][O:48]3)[C:44]([O:43][C:40]([CH3:39])([CH3:41])[CH3:42])=[O:45])=[O:52]"

Ester or Amide or Thiolester Formation

6,038

86

0

""

"{RNH2 AND DCCD AND ELECTROPHILIC} {RNH2 AND ELECTROPHILIC AND IN FRAGMENT*1 SOCl2}"

"{} {}"

""

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!C9H11NO5/c1-9(2,3)14-8(13)5-4-6(7(11)12)15-10-5/h4H,1-3H3,(H,11,12)<>C22H29BN2O7/c1-20(2,3)29-19(27)16-12-17(30-25-16)18(26)24-15-11-13(28-8)9-10-14(15)23-31-21(4,5)22(6,7)32-23/h9-12H,1-8H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-AVWZIIGPVFTKIE-UHFFFAOYSA-N-LQKSBDDJUVFLDA-UHFFFAOYSA-N--YJFZQGQFZKMVIE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZIQFGVJLIY-YJFZQGQFZK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZKZYJBKAYGNMHJWNY-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

"www.enaminestore.com/catalog/EN300-1654459"

"6587B88EE0228000"

"CC(C)(C)OC(=O)C1=NOC(=C1)C(=O)O"

ENAMINE2019Q4

"EN300-371863"

"InChI=1S/C9H11NO5/c1-9(2,3)14-8(13)5-4-6(7(11)12)15-10-5/h4H,1-3H3,(H,11,12)"

"InChIKey=LQKSBDDJUVFLDA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-371863"

5,930

plus

9,468

"41C2226A1CE1B22A_69E0E6F5489232F9_6038_UN"

"41C2226A1CE1B22A"

"COC1=CC(=C(C=C1)B2OC(C)(C)C(C)(C)O2)NC(=O)CCC3CCC4=C3C=CC=C4"

"C25H32BNO4"

421.3421

6

1

4

56.79

0.48

623.0115

null

1

0 0

5

31

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C25H32BNO4/c1-24(2)25(3,4)31-26(30-24)21-14-13-19(29-5)16-22(21)27-23(28)15-12-18-11-10-17-8-6-7-9-20(17)18/h6-9,13-14,16,18H,10-12,15H2,1-5H3,(H,27,28)"

"InChIKey=GTYHLDMLUWAMQA-UHFFFAOYSA-N"

"41C2226A1CE1B22A"

null

0

""

"0 0 0 0 0 0"

null

265

"aniline_acyl_newd 25 non_allowed_atom 100 unfavorable_heavy_atom_count 40 non_allowed_atom_in_main_fragment 100"

"D4C94442E2A2AD58"

"[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][CH:44]3[CH2:45][CH2:46][C:47]4=[C:48]3[CH:49]=[CH: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][CH2:43][CH:44]3[CH2:45][CH2:46][C:47]4=[C:48]3[CH:49]=[CH: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

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5,930

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