nampg/S68_Group · Datasets at Hugging Face

"6CC0E713FE2CE8D0_4BB2901BA4C7990F_6038_DP"

"6CC0E713FE2CE8D0"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@H]3CSCN3)=O"

"C14H18N2O3S"

294.3678

4

2

5

84.89

0.5

336.3807

0.8628

1

1 0

6

20

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C14H18N2O3S/c17-13(12-8-20-9-16-12)15-7-10-3-1-2-4-11(10)14-18-5-6-19-14/h1-4,12,14,16H,5-9H2,(H,15,17)/t12-/m1/s1"

"InChIKey=PNEVUPLHJFAJCC-GFCCVEGCSA-N"

"6CC0E713FE2CE8D0"

0

3

0

""

"0 0 0 0 0 0"

0.76

1.143

130

"acetal_both_in_ring 30 thioaminal_n_unsub_cyclic_2 100"

"FF9CFBA5A7FA3954"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][S:36][CH2:37][C@@H:38]3[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C@H:38]3[CH2:37][S:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H15NO4S/c1-9(2,3)14-8(13)10-5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1<>C19H26N2O5S/c1-19(2,3)26-18(23)21-12-27-11-15(21)16(22)20-10-13-6-4-5-7-14(13)17-24-8-9-25-17/h4-7,15,17H,8-12H2,1-3H3,(H,20,22)/t15-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-FJWNZTPXVSWUKF-ZCFIWIBFSA-N--BIJRJFMMQLPRLK-OAHLLOKOSA-N"

"Short-RInChIKey=SA-FUHFF-DNLRSXWRCZ-BIJRJFMMQL-UHFFFADPSC-NRHQF-NMLLH-NUHFF-ZZZ"

"Web-RInChIKey=QWZJZQZSKGDGRUQIF-NFGTUBOKIXJMHSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"60F6D71E423F3498"

"CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)O"

ENAMINE2019Q4

"EN300-30710"

"InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1"

"InChIKey=FJWNZTPXVSWUKF-ZCFIWIBFSA-N"

0

"www.enaminestore.com/catalog/EN300-30710"

6,139

plus

26,434

"F680562BB8D6E706_AC8D8FC82D940256_6038_DP"

"F680562BB8D6E706"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CNC)=O"

"C13H18N2O3"

250.2968

5

2

4

59.59

0.4615

266.962

0.7954

1

1 0

5

18

"0 0 0 0 0 0"

2

1

"InChI=1S/C13H18N2O3/c1-14-9-12(16)15-8-10-4-2-3-5-11(10)13-17-6-7-18-13/h2-5,13-14H,6-9H2,1H3,(H,15,16)"

"InChIKey=KLMJDNVELPOXEN-UHFFFAOYSA-N"

"F680562BB8D6E706"

0

2

0

""

"0 0 0 0 0 0"

0.254

0.747

30

"acetal_both_in_ring 30"

"4B3E460D866396E6"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][N:28]([CH2:29][C:30](=[O:31])O)[C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:30]([CH2:29][N:28]([CH3:27])[C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])=[O:31]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)<>C18H26N2O5/c1-18(2,3)25-17(22)20(4)12-15(21)19-11-13-7-5-6-8-14(13)16-23-9-10-24-16/h5-8,16H,9-12H2,1-4H3,(H,19,21)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YRXIMPFOTQVOHG-UHFFFAOYSA-N--LKFBMJOGOTWAFU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZHYJBLYVMD-LKFBMJOGOT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YBMXLLILRSMYKEZAR-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"87C9C8CDCB6CAFC1"

"CN(CC(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-30941"

"InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)"

"InChIKey=YRXIMPFOTQVOHG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-30941"

6,139

plus

27,229

"3B8C33869F819FFD_7A10AEC7F236AA0C_6038_DP"

"3B8C33869F819FFD"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CCNCC3)=O"

"C16H22N2O3"

290.3614

4

2

4

59.59

0.5625

338.4138

0.8624

1

1 0

5

21

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3/c19-15(12-5-7-17-8-6-12)18-11-13-3-1-2-4-14(13)16-20-9-10-21-16/h1-4,12,16-17H,5-11H2,(H,18,19)"

"InChIKey=WZJXPJWQHBPCOW-UHFFFAOYSA-N"

"3B8C33869F819FFD"

0

2

0

""

"0 0 0 0 0 0"

0.788

1.346

30

"acetal_both_in_ring 30"

"B82ED0E36EE7D674"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)<>C21H30N2O5/c1-21(2,3)28-20(25)23-10-8-15(9-11-23)18(24)22-14-16-6-4-5-7-17(16)19-26-12-13-27-19/h4-7,15,19H,8-14H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JWOHBPPVVDQMKB-UHFFFAOYSA-N--MWFNFHMQRDFXPW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VQNJPBQVMR-MWFNFHMQRD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IQCUKSZTOPVUMTPZJ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"5154E9C214CE079B"

"CC(C)(C)OC(=O)N1CCC(CC1)C(=O)O"

ENAMINE2019Q4

"EN300-13798"

"InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)"

"InChIKey=JWOHBPPVVDQMKB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13798"

6,139

plus

27,501

"E853504F72EF44A0_A3B264ED3155E108_6038_DP"

"E853504F72EF44A0"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]3CC4(CN3)CC4)=O"

"C17H22N2O3"

302.3724

4

2

4

59.59

0.5882

418.1271

0.8754

1

1 0

5

22

"1 1 0 0 0 0"

3

4

1

3

"InChI=1S/C17H22N2O3/c20-15(14-9-17(5-6-17)11-19-14)18-10-12-3-1-2-4-13(12)16-21-7-8-22-16/h1-4,14,16,19H,5-11H2,(H,18,20)/t14-/m0/s1"

"InChIKey=LEUPWCKHVKICJE-AWEZNQCLSA-N"

"E853504F72EF44A0"

0

3

0

""

"0 0 0 0 0 0"

1.215

1.391

30

"acetal_both_in_ring 30"

"48AC2559664E048A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][C:36]3([CH2:37][CH2:38]3)[CH2:39][C@H:40]4[C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([C@@H:40]3[CH2:39][C:36]4([CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:37][CH2:38]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19NO4/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1<>C22H30N2O5/c1-21(2,3)29-20(26)24-14-22(8-9-22)12-17(24)18(25)23-13-15-6-4-5-7-16(15)19-27-10-11-28-19/h4-7,17,19H,8-14H2,1-3H3,(H,23,25)/t17-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-VEIYKHIPSJIVRK-QMMMGPOBSA-N--BBPWLHASXQTXCO-KRWDZBQOSA-N"

"Short-RInChIKey=SA-FUHFF-CFPLSHUUYQ-BBPWLHASXQ-UHFFFADPSC-NLLKR-NNAMZ-NUHFF-ZZZ"

"Web-RInChIKey=QWUPEINDQNDISJDWD-NZXRWVSVLZZYGSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"88F623E8D7AD4C9F"

"CC(C)(C)OC(=O)N2CC1(CC1)C[C@H]2C(=O)O"

ENAMINE2019Q4

"EN300-39139"

"InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1"

"InChIKey=VEIYKHIPSJIVRK-QMMMGPOBSA-N"

0

"www.enaminestore.com/catalog/EN300-39139"

6,139

plus

27,772

"1FD7C1418EE39CD2_4A21CD06EC97DE28_6038_DP"

"1FD7C1418EE39CD2"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CCNC3)=O"

"C15H20N2O3"

276.3346

4

2

4

59.59

0.5333

331.0803

0.8437

1

1 0

5

20

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c18-14(12-5-6-16-9-12)17-10-11-3-1-2-4-13(11)15-19-7-8-20-15/h1-4,12,15-16H,5-10H2,(H,17,18)"

"InChIKey=PHWSPMNIZNSOBO-UHFFFAOYSA-N"

"1FD7C1418EE39CD2"

0

2

0

""

"0 0 0 0 0 0"

0.43

0.896

30

"acetal_both_in_ring 30"

"2E45334D3EC22BF3"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38]3)[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:38]3)=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O5/c1-20(2,3)27-19(24)22-9-8-15(13-22)17(23)21-12-14-6-4-5-7-16(14)18-25-10-11-26-18/h4-7,15,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HRMRQBJUFWFQLX-UHFFFAOYSA-N--CJWOEVRIGKVCQU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SEUXKCPXRR-CJWOEVRIGK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RPKINPBHURZQMKZTN-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"61658A030A6F73BF"

"CC(C)(C)OC(=O)N1CCC(C1)C(=O)O"

ENAMINE2019Q4

"EN300-66305"

"InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=HRMRQBJUFWFQLX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-66305"

6,139

plus

27,783

"FA558F31EC8714FA_55E0CFC331191A13_6038_DP"

"FA558F31EC8714FA"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCCNC)=O"

"C15H22N2O3"

278.3504

7

2

4

59.59

0.5333

292.8432

0.7069

1

1 0

5

20

"0 0 0 0 0 0"

2

1

"InChI=1S/C15H22N2O3/c1-16-8-4-7-14(18)17-11-12-5-2-3-6-13(12)15-19-9-10-20-15/h2-3,5-6,15-16H,4,7-11H2,1H3,(H,17,18)"

"InChIKey=NRSQUTDSZCNGOA-UHFFFAOYSA-N"

"FA558F31EC8714FA"

0

2

0

""

"0 0 0 0 0 0"

0.77

1.298

30

"acetal_both_in_ring 30"

"D1CB7023C3C7227F"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][N:28]([CH2:29][CH2:30][CH2:31][C:32](=[O:33])O)[C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:32]([CH2:31][CH2:30][CH2:29][N:28]([CH3:27])[C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])=[O:33]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H19NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-7H2,1-4H3,(H,12,13)<>C20H30N2O5/c1-20(2,3)27-19(24)22(4)11-7-10-17(23)21-14-15-8-5-6-9-16(15)18-25-12-13-26-18/h5-6,8-9,18H,7,10-14H2,1-4H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-PXAKQDWAISFHCM-UHFFFAOYSA-N--QAKADPYWCAKBHB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XNGMCIFSFX-QAKADPYWCA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VOSABWWVGKAJJSPNG-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7EA488C6D7E1B784"

"CN(CCCC(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-49664"

"InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-7H2,1-4H3,(H,12,13)"

"InChIKey=PXAKQDWAISFHCM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-49664"

6,139

plus

27,815

"65FF48E16C6389DB_739F43CBC7514E26_6038_DP"

"65FF48E16C6389DB"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4=CC3=C(NCC3)C=C4)=O"

"C19H20N2O3"

324.3786

4

2

4

59.59

0.3158

438.3278

0.8931

1

1 0

5

24

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C19H20N2O3/c22-18(14-5-6-17-13(11-14)7-8-20-17)21-12-15-3-1-2-4-16(15)19-23-9-10-24-19/h1-6,11,19-20H,7-10,12H2,(H,21,22)"

"InChIKey=GMROISMWFDMHLD-UHFFFAOYSA-N"

"65FF48E16C6389DB"

0

3

0

""

"0 0 0 0 0 0"

2.177

2.164

30

"acetal_both_in_ring 30"

"AC619B6E6186645E"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]4=[C:38]3[CH:39]=[CH:40][C:41](=[CH:42]4)[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C:41]4=[CH:42][C:37]3=[C:38]([N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:35][CH2:36]3)[CH:39]=[CH:40]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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H17NO4/c1-14(2,3)19-13(18)15-7-6-9-8-10(12(16)17)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3,(H,16,17)<>C24H28N2O5/c1-24(2,3)31-23(28)26-11-10-16-14-17(8-9-20(16)26)21(27)25-15-18-6-4-5-7-19(18)22-29-12-13-30-22/h4-9,14,22H,10-13,15H2,1-3H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HJBVPXJSMQGQLO-UHFFFAOYSA-N--LAEGEOSLHCLAOQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UUBCXLOOVW-LAEGEOSLHC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ABNZZUFVKCJNMOSFV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"58DB04CE21A9E3B1"

"CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)C(=O)O"

ENAMINE2019Q4

"EN300-37432"

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

"InChIKey=HJBVPXJSMQGQLO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-37432"

6,140

plus

14

"E40E1F246FAB8EE0_743E9815D6C958F3_6038_DP"

"E40E1F246FAB8EE0"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C34CC(CNC3)C4)=O"

"C17H22N2O3"

302.3724

4

2

4

59.59

0.5882

416.1271

0.8588

1

1 0

5

22

"0 0 0 0 0 0"

3

5

4

1

4

"InChI=1S/C17H22N2O3/c20-16(17-7-12(8-17)9-18-11-17)19-10-13-3-1-2-4-14(13)15-21-5-6-22-15/h1-4,12,15,18H,5-11H2,(H,19,20)"

"InChIKey=BBFOERHMZGKUKA-UHFFFAOYSA-N"

"E40E1F246FAB8EE0"

0

3

0

""

"0 0 0 0 0 0"

0.588

1.758

30

"acetal_both_in_ring 30"

"9CFCF747C22C01E9"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH:36]3[CH2:37][C:38]([CH2:39]3)([CH2:40]4)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:38]34[CH2:37][CH:36]([CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40]3)[CH2:39]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-12(5-8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)<>C22H30N2O5/c1-21(2,3)29-20(26)24-13-15-10-22(11-15,14-24)19(25)23-12-16-6-4-5-7-17(16)18-27-8-9-28-18/h4-7,15,18H,8-14H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-FCPFWYVZQPABSN-UHFFFAOYSA-N--XGQVBOCFVYUTLH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GSPQEJHEST-XGQVBOCFVY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MHHFWQCMYGVJETTYQ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"5F7ADF103031F564"

"CC(C)(C)OC(=O)N2CC1CC(C1)(C2)C(=O)O"

ENAMINE2019Q4

"EN300-37318"

"InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-12(5-8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)"

"InChIKey=FCPFWYVZQPABSN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-37318"

6,140

plus

26

"0F85F9CE7837FB20_ABB14229EE60831E_6038_DP"

"0F85F9CE7837FB20"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNCC3)OC4=CC=CC=C4)=O"

"C22H26N2O4"

382.4584

6

2

5

68.82

0.4091

496.7652

0.7944

1

1 0

6

28

"0 0 0 0 0 0"

4

2

"InChI=1S/C22H26N2O4/c25-21(22(10-12-23-13-11-22)28-18-7-2-1-3-8-18)24-16-17-6-4-5-9-19(17)20-26-14-15-27-20/h1-9,20,23H,10-16H2,(H,24,25)"

"InChIKey=UEASYQQMTOXCRZ-UHFFFAOYSA-N"

"0F85F9CE7837FB20"

0

4

0

""

"0 0 0 0 0 0"

2.277

2.808

50

"acetal_both_in_ring 30 unfavorable_heavy_atom_count 20"

"12C6A538A24AA1E1"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([CH2:38][CH2:39]3)([O:40][C:41]4=[CH:42][CH:43]=[CH:44][CH:45]=[CH:46]4)[C:47](=[O:48])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:47]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)[O:40][C:41]4=[CH:42][CH:43]=[CH:44][CH:45]=[CH:46]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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C17H23NO5/c1-16(2,3)23-15(21)18-11-9-17(10-12-18,14(19)20)22-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)<>C27H34N2O6/c1-26(2,3)35-25(31)29-15-13-27(14-16-29,34-21-10-5-4-6-11-21)24(30)28-19-20-9-7-8-12-22(20)23-32-17-18-33-23/h4-12,23H,13-19H2,1-3H3,(H,28,30)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HXFOWFRUWADNAQ-UHFFFAOYSA-N--YGUVNLBXSDITNM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PYQJKISYSC-YGUVNLBXSD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ASPJHIFQCFUMFWMWE-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"80F5052C08982E89"

"CC(C)(C)OC(=O)N1CCC(CC1)(OC2=CC=CC=C2)C(=O)O"

ENAMINE2019Q4

"EN300-51144"

"InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-11-9-17(10-12-18,14(19)20)22-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)"

"InChIKey=HXFOWFRUWADNAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-51144"

6,140

plus

47

"9C79FBE1CB33A739_AFD300335F16640F_6038_DP"

"9C79FBE1CB33A739"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCNC(C)C)=O"

"C16H24N2O3"

292.3772

7

2

4

59.59

0.5625

316.6439

0.7919

1

1 0

5

21

"0 0 0 0 0 0"

2

1

"InChI=1S/C16H24N2O3/c1-12(2)17-8-7-15(19)18-11-13-5-3-4-6-14(13)16-20-9-10-21-16/h3-6,12,16-17H,7-11H2,1-2H3,(H,18,19)"

"InChIKey=JGQNNUJHWXWUTQ-UHFFFAOYSA-N"

"9C79FBE1CB33A739"

0

2

0

""

"0 0 0 0 0 0"

1.295

2.364

130

"acetal_both_in_ring 30 reverse_michael 100"

"B14BA65EF2A69400"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH3:29])[N:30]([CH2:31][CH2:32][C:33](=[O:34])O)[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:33]([CH2:32][CH2:31][N:30]([CH:28]([CH3:27])[CH3:29])[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])=[O: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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H21NO4/c1-8(2)12(7-6-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)<>C21H32N2O5/c1-15(2)23(20(25)28-21(3,4)5)11-10-18(24)22-14-16-8-6-7-9-17(16)19-26-12-13-27-19/h6-9,15,19H,10-14H2,1-5H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KKIAMBQPKZBCIZ-UHFFFAOYSA-N--DUCPHPUIGLHTNL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QGRJYKVTIL-DUCPHPUIGL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZBTRQJOCQWSMDYMDU-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"84974736B9EEC998"

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

ENAMINE2019Q4

"EN300-49672"

"InChI=1S/C11H21NO4/c1-8(2)12(7-6-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)"

"InChIKey=KKIAMBQPKZBCIZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-49672"

6,140

plus

50

"E373E85FDC9B102D_B26CB34BEEA7A038_6038_DP"

"E373E85FDC9B102D"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CNC3CC3)=O"

"C15H20N2O3"

276.3346

6

2

4

59.59

0.5333

327.0803

0.8081

1

1 0

5

20

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c18-14(10-16-12-5-6-12)17-9-11-3-1-2-4-13(11)15-19-7-8-20-15/h1-4,12,15-16H,5-10H2,(H,17,18)"

"InChIKey=UYDWYFFLSGUQNU-UHFFFAOYSA-N"

"E373E85FDC9B102D"

0

2

0

""

"0 0 0 0 0 0"

0.797

1.319

30

"acetal_both_in_ring 30"

"907566A839511383"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]([CH2:35][C:36](=[O:37])O)[CH:39]3[CH2:40][CH2:41]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:36]([CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH:39]3[CH2:40][CH2:41]3)=[O:37]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-10(2,3)15-9(14)11(6-8(12)13)7-4-5-7/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O5/c1-20(2,3)27-19(24)22(15-8-9-15)13-17(23)21-12-14-6-4-5-7-16(14)18-25-10-11-26-18/h4-7,15,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-VPTQREPNFSXDEM-UHFFFAOYSA-N--NCSKPGJFQDFMEO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BQVSQCDCDP-NCSKPGJFQD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JEDIXPWKRNTEEARIW-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9928F44E085F0DAF"

"CC(C)(C)OC(=O)N(CC(=O)O)C1CC1"

ENAMINE2019Q4

"EN300-49662"

"InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(6-8(12)13)7-4-5-7/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=VPTQREPNFSXDEM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-49662"

6,140

plus

51

"78120BDFA57697F8_1846AEE3A5058DA7_6038_DP"

"78120BDFA57697F8"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CC34CCNCC4)=O"

"C18H24N2O3"

316.3992

4

2

4

59.59

0.6111

429.9826

0.8728

1

1 0

5

23

"1 0 1 0 0 0"

3

4

1

3

"InChI=1S/C18H24N2O3/c21-16(15-11-18(15)5-7-19-8-6-18)20-12-13-3-1-2-4-14(13)17-22-9-10-23-17/h1-4,15,17,19H,5-12H2,(H,20,21)"

"InChIKey=DYCPLTFFGWKGFD-UHFFFAOYSA-N"

"78120BDFA57697F8"

0

3

0

""

"0 0 0 0 0 0"

1.14

1.418

30

"acetal_both_in_ring 30"

"A213490C36A98BE6"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH2:36][C:37]3([CH2:38][CH:39]3[C:40](=[O:41])O)[CH2:43][CH2:44]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:39]3[CH2:38][C:37]34[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:44][CH2:43]4)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H21NO4/c1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)<>C23H32N2O5/c1-22(2,3)30-21(27)25-10-8-23(9-11-25)14-18(23)19(26)24-15-16-6-4-5-7-17(16)20-28-12-13-29-20/h4-7,18,20H,8-15H2,1-3H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZVMOSXHYOPBSRN-UHFFFAOYSA-N--CFVSPIIBHNDSIH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GFSYMDYMQQ-CFVSPIIBHN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IZIHNRCXQYZJSSOOF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"3302E9E643FD2030"

"CC(C)(C)OC(=O)N2CCC1(CC1C(=O)O)CC2"

ENAMINE2019Q4

"EN300-41916"

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

"InChIKey=ZVMOSXHYOPBSRN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-41916"

6,140

plus

141

"83E43B45EAC43905_542EF25D01F22B7B_6038_DP"

"83E43B45EAC43905"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CC4CNCC(C3)C4)=O"

"C19H26N2O3"

330.426

4

2

4

59.59

0.6316

426.3278

0.8724

1

1 0

5

24

"3 0 3 0 0 0"

3

5

4

1

4

"InChI=1S/C19H26N2O3/c22-18(16-8-13-7-14(9-16)11-20-10-13)21-12-15-3-1-2-4-17(15)19-23-5-6-24-19/h1-4,13-14,16,19-20H,5-12H2,(H,21,22)"

"InChIKey=XQBCRMXWSGMUNR-UHFFFAOYSA-N"

"83E43B45EAC43905"

0

3

0

""

"0 0 0 0 0 0"

1.4

1.99

30

"acetal_both_in_ring 30"

"BBAC498CAD8016AF"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH:36]3[CH2:37][CH:38]([CH2:39][CH:40]([CH2:41]3)[CH2:42]4)[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([CH:38]3[CH2:37][CH:36]4[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:42][CH:40]([CH2:39]3)[CH2:41]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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)<>C24H34N2O5/c1-24(2,3)31-23(28)26-14-16-10-17(15-26)12-19(11-16)21(27)25-13-18-6-4-5-7-20(18)22-29-8-9-30-22/h4-7,16-17,19,22H,8-15H2,1-3H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-IHFGMUIRMCCXCJ-UHFFFAOYSA-N--CKIRLYUMQVTAMP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GZAHKQLXIG-CKIRLYUMQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QWNGUMVYUMDVMNPQX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7F6AB558E70A86EC"

"CC(C)(C)OC(=O)N2CC1CC(CC(C1)C2)C(=O)O"

ENAMINE2019Q4

"EN300-55100"

"InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)"

"InChIKey=IHFGMUIRMCCXCJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-55100"

6,140

plus

179

"E8117C71B0E2F7B4_E36CCC72F997A8AB_6038_DP"

"E8117C71B0E2F7B4"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3C4=C(CCN3)C=CC=C4)=O"

"C20H22N2O3"

338.4054

4

2

4

59.59

0.35

452.2222

0.8808

1

1 0

5

25

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C20H22N2O3/c23-19(18-16-7-3-1-5-14(16)9-10-21-18)22-13-15-6-2-4-8-17(15)20-24-11-12-25-20/h1-8,18,20-21H,9-13H2,(H,22,23)"

"InChIKey=FFGZAIASRCBKLM-UHFFFAOYSA-N"

"E8117C71B0E2F7B4"

0

3

0

""

"0 0 0 0 0 0"

1.675

2.432

30

"acetal_both_in_ring 30"

"2F4561B84ABB3076"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH2:36][C:37]3=[C:38]([CH:39]=[CH:40][CH:41]=[CH:42]3)[CH:43]4[C:44](=[O:45])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:44]([CH:43]3[C:38]4=[C:37]([CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH:42]=[CH:41][CH:40]=[CH:39]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)<>C25H30N2O5/c1-25(2,3)32-24(29)27-13-12-17-8-4-6-10-19(17)21(27)22(28)26-16-18-9-5-7-11-20(18)23-30-14-15-31-23/h4-11,21,23H,12-16H2,1-3H3,(H,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KMTRFKAFNRHBCH-UHFFFAOYSA-N--NYIXGIYWPFSWRS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QZKYDKHYEH-NYIXGIYWPF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UKIXOEBVCGQMMLXSB-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"C8288B771F6F053C"

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

ENAMINE2019Q4

"EN300-56243"

"InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)"

"InChIKey=KMTRFKAFNRHBCH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-56243"

6,140

plus

228

"390744D8109F5C84_2F1D5FD7F0022F09_6038_DP"

"390744D8109F5C84"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3OCCNC3)=O"

"C15H20N2O4"

292.334

4

2

5

68.82

0.5333

346.5653

0.8316

1

1 0

6

21

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(13-10-16-5-6-19-13)17-9-11-3-1-2-4-12(11)15-20-7-8-21-15/h1-4,13,15-16H,5-10H2,(H,17,18)"

"InChIKey=UFVSVKMNGWZIGL-UHFFFAOYSA-N"

"390744D8109F5C84"

0

3

0

""

"0 0 0 0 0 0"

-0.043

0.312

30

"acetal_both_in_ring 30"

"E4BAC555FAB202D8"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][CH:38]([CH2:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:38]3[O:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O6/c1-20(2,3)28-19(24)22-8-9-25-16(13-22)17(23)21-12-14-6-4-5-7-15(14)18-26-10-11-27-18/h4-7,16,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LGWMTRPJZFEWCX-UHFFFAOYSA-N--SAMUZGQDYFIIBS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JRQACDJXOF-SAMUZGQDYF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FJXZRWPBCMJTAUKKG-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"045918D216FA829E"

"CC(C)(C)OC(=O)N1CCOC(C1)C(=O)O"

ENAMINE2019Q4

"EN300-56371"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=LGWMTRPJZFEWCX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-56371"

6,140

plus

318

"CF09837A50E6B4A4_F6B8AD6114A6B0E3_6038_DP"

"CF09837A50E6B4A4"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNCC3)C4=CC=CC=C4)=O"

"C22H26N2O3"

366.459

5

2

4

59.59

0.4091

479.9496

0.8426

1

1 0

5

27

"0 0 0 0 0 0"

4

2

"InChI=1S/C22H26N2O3/c25-21(22(10-12-23-13-11-22)18-7-2-1-3-8-18)24-16-17-6-4-5-9-19(17)20-26-14-15-27-20/h1-9,20,23H,10-16H2,(H,24,25)"

"InChIKey=OBKVLRBRTRQBOA-UHFFFAOYSA-N"

"CF09837A50E6B4A4"

0

4

0

""

"0 0 0 0 0 0"

2.695

3.598

43

"acetal_both_in_ring 30 unfavorable_heavy_atom_count 13.3333"

"6FD5D9B61FEAD936"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([CH2:38][CH2:39]3)([C:40](=[O:41])O)[C:43]4=[CH:44][CH:45]=[CH:46][CH:47]=[CH:48]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)[C:43]4=[CH:44][CH:45]=[CH:46][CH:47]=[CH:48]4)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C17H23NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)<>C27H34N2O5/c1-26(2,3)34-25(31)29-15-13-27(14-16-29,21-10-5-4-6-11-21)24(30)28-19-20-9-7-8-12-22(20)23-32-17-18-33-23/h4-12,23H,13-19H2,1-3H3,(H,28,30)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZDWOYDIXKYSZPX-UHFFFAOYSA-N--YBVKVKZKCZNEIH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZLBNOTIMXQ-YBVKVKZKCZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PKFQPLDVINTGFSVAM-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"DDFCEA64F25E1D74"

"CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)C2=CC=CC=C2"

ENAMINE2019Q4

"EN300-55220"

"InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)"

"InChIKey=ZDWOYDIXKYSZPX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-55220"

6,140

plus

348

"70F1B04F889EE8BD_03C7271F49CA9BFF_6038_DP"

"70F1B04F889EE8BD"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]3C[C@H](CC(OC)=O)CN3)=O"

"C18H24N2O5"

348.398

7

2

6

85.89

0.5556

466.3828

0.7612

1

1 0

7

25

"2 2 0 0 0 0"

3

1

2

"InChI=1S/C18H24N2O5/c1-23-16(21)9-12-8-15(19-10-12)17(22)20-11-13-4-2-3-5-14(13)18-24-6-7-25-18/h2-5,12,15,18-19H,6-11H2,1H3,(H,20,22)/t12-,15+/m1/s1"

"InChIKey=KZWQYHKUDTUFBA-DOMZBBRYSA-N"

"70F1B04F889EE8BD"

0

4

0

""

"0 0 0 0 0 0"

0.598

1.001

65

"acetal_both_in_ring 30 ester 35"

"7CAC07C6B7E21F6C"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][O:28][C:29](=[O:30])[CH2:31][C@H:32]3[CH2:34][C@H:35]([N:37]([CH2:38]3)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])[C:46](=[O:47])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:46]([C@@H:35]3[CH2:34][C@H:32]([CH2:31][C:29]([O:28][CH3:27])=[O:30])[CH2:38][N:37]3[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1<>C23H32N2O7/c1-23(2,3)32-22(28)25-14-15(12-19(26)29-4)11-18(25)20(27)24-13-16-7-5-6-8-17(16)21-30-9-10-31-21/h5-8,15,18,21H,9-14H2,1-4H3,(H,24,27)/t15-,18+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ISAGUNGNBDNNFN-BDAKNGLRSA-N--USGWRAYULAYACF-QAPCUYQASA-N"

"Short-RInChIKey=SA-FUHFF-JPKGSMKZSS-USGWRAYULA-UHFFFADPSC-NSIOU-NPWWD-NUHFF-ZZZ"

"Web-RInChIKey=USUNDPNOQHTLGWXHY-NPQWWHPGZSIVGSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"2883601AAF323668"

"COC(=O)C[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-87440"

"InChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1"

"InChIKey=ISAGUNGNBDNNFN-BDAKNGLRSA-N"

0

"www.enaminestore.com/catalog/EN300-87440"

6,140

plus

352

"DF0D1DA05D0380E6_5C8E5E6C0ACCB09B_6038_DP"

"DF0D1DA05D0380E6"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CNCC)=O"

"C14H20N2O3"

264.3236

6

2

4

59.59

0.5

279.8646

0.7959

1

1 0

5

19

"0 0 0 0 0 0"

2

1

"InChI=1S/C14H20N2O3/c1-2-15-10-13(17)16-9-11-5-3-4-6-12(11)14-18-7-8-19-14/h3-6,14-15H,2,7-10H2,1H3,(H,16,17)"

"InChIKey=IMRRKVATZWAHRM-UHFFFAOYSA-N"

"DF0D1DA05D0380E6"

0

2

0

""

"0 0 0 0 0 0"

0.677

1.16

30

"acetal_both_in_ring 30"

"6401331606698784"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH2:28][N:29]([CH2:30][C:31](=[O:32])O)[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:31]([CH2:30][N:29]([CH2:28][CH3:27])[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[O:32]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H17NO4/c1-5-10(6-7(11)12)8(13)14-9(2,3)4/h5-6H2,1-4H3,(H,11,12)<>C19H28N2O5/c1-5-21(18(23)26-19(2,3)4)13-16(22)20-12-14-8-6-7-9-15(14)17-24-10-11-25-17/h6-9,17H,5,10-13H2,1-4H3,(H,20,22)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-SPBIXXXFDSLALC-UHFFFAOYSA-N--WTURXNJALZDVDM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GVPKCFIRAA-WTURXNJALZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NLBAXFYGKLSHMXUKP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"77CA1969EC341D0C"

"CCN(CC(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-57264"

"InChI=1S/C9H17NO4/c1-5-10(6-7(11)12)8(13)14-9(2,3)4/h5-6H2,1-4H3,(H,11,12)"

"InChIKey=SPBIXXXFDSLALC-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-57264"

6,140

plus

358

"5A585B770664A446_03B54D9FFE134002_6038_DP"

"5A585B770664A446"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]3CCCCN3)=O"

"C16H22N2O3"

290.3614

4

2

4

59.59

0.5625

344.4138

0.8729

1

1 0

5

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3/c19-15(14-7-3-4-8-17-14)18-11-12-5-1-2-6-13(12)16-20-9-10-21-16/h1-2,5-6,14,16-17H,3-4,7-11H2,(H,18,19)/t14-/m0/s1"

"InChIKey=GPHUYPNRMHVGQN-AWEZNQCLSA-N"

"5A585B770664A446"

0

2

0

""

"0 0 0 0 0 0"

1.221

1.769

30

"acetal_both_in_ring 30"

"D13644F9CE634DC4"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH2:38][C@H:39]3[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C@@H:39]3[CH2:38][CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1<>C21H30N2O5/c1-21(2,3)28-20(25)23-11-7-6-10-17(23)18(24)22-14-15-8-4-5-9-16(15)19-26-12-13-27-19/h4-5,8-9,17,19H,6-7,10-14H2,1-3H3,(H,22,24)/t17-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JQAOHGMPAAWWQO-QMMMGPOBSA-N--JFIZRUDIYDXLEH-KRWDZBQOSA-N"

"Short-RInChIKey=SA-FUHFF-BZSWXNJVYH-JFIZRUDIYD-UHFFFADPSC-NLLKR-NNAMZ-NUHFF-ZZZ"

"Web-RInChIKey=XHJMNCFNJQSJHHKCS-NZXRWVSVLZZYGSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"28F10A9A18EBED95"

"CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O"

ENAMINE2019Q4

"EN300-71975"

"InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1"

"InChIKey=JQAOHGMPAAWWQO-QMMMGPOBSA-N"

0

"www.enaminestore.com/catalog/EN300-71975"

6,140

plus

371

"9F190C49CBCA22F1_0D31389CBA25BBE4_6038_DP"

"9F190C49CBCA22F1"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC=C[N]3C4CCNCC4)=O"

"C20H25N3O3"

355.4358

5

2

4

64.52

0.45

463.2178

0.8504

0.5

1 0

5

26

"0 0 0 0 0 0"

4

2

"InChI=1S/C20H25N3O3/c24-19(18-6-3-11-23(18)16-7-9-21-10-8-16)22-14-15-4-1-2-5-17(15)20-25-12-13-26-20/h1-6,11,16,20-21H,7-10,12-14H2,(H,22,24)"

"InChIKey=DUBPREXKTLQJES-UHFFFAOYSA-N"

"9F190C49CBCA22F1"

0

4

0

""

"0 0 0 0 0 0"

1.956

2.071

37

"acetal_both_in_ring 30 unfavorable_heavy_atom_count 6.66667"

"8EA8214ED1733D92"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[N:40]4[CH:41]=[CH:42][CH:43]=[C:44]4[C:45](=[O:46])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:45]([C:44]3=[CH:43][CH:42]=[CH:41][N:40]3[CH:37]4[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]4)=[O:46]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H22N2O4/c1-15(2,3)21-14(20)16-9-6-11(7-10-16)17-8-4-5-12(17)13(18)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,19)<>C25H33N3O5/c1-25(2,3)33-24(30)27-13-10-19(11-14-27)28-12-6-9-21(28)22(29)26-17-18-7-4-5-8-20(18)23-31-15-16-32-23/h4-9,12,19,23H,10-11,13-17H2,1-3H3,(H,26,29)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-RVYWWQANMITGFR-UHFFFAOYSA-N--AIHKPBUQKZTAMJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GPBOEBWCEQ-AIHKPBUQKZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PZHPBGSXZCLGELCGU-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"26757F995CDD1673"

"CC(C)(C)OC(=O)N1CCC(CC1)[N]2C=CC=C2C(=O)O"

ENAMINE2019Q4

"EN300-64408"

"InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)16-9-6-11(7-10-16)17-8-4-5-12(17)13(18)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,19)"

"InChIKey=RVYWWQANMITGFR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-64408"

6,140

plus

437

"13A23DF36C61E0CA_1BD9D303E552B755_6038_DP"

"13A23DF36C61E0CA"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=C(C)[N](N=N3)C4CCNCC4)=O"

"C19H25N5O3"

371.4382

5

2

6

90.3

0.5263

495.7368

0.8186

0.5

3 0

7

27

"0 0 0 0 0 0"

4

2

"InChI=1S/C19H25N5O3/c1-13-17(22-23-24(13)15-6-8-20-9-7-15)18(25)21-12-14-4-2-3-5-16(14)19-26-10-11-27-19/h2-5,15,19-20H,6-12H2,1H3,(H,21,25)"

"InChIKey=NNGOBHPNMPMORI-UHFFFAOYSA-N"

"13A23DF36C61E0CA"

0

4

0

""

"0 0 0 0 0 0"

0.968

1.225

143

"plus 100 acetal_both_in_ring 30 unfavorable_heavy_atom_count 13.3333"

"325CC36E9BC1C2E3"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]3=[C:29]([N:30]=[N:31][N:32]3[CH:33]4[CH2:34][CH2:35][N:36]([CH2:37][CH2:38]4)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])[C:46](=[O:47])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:46]([C:29]3=[C:28]([CH3:27])[N:32]([N:31]=[N:30]3)[CH:33]4[CH2:34][CH2:35][N:36]([CH2:37][CH2:38]4)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H22N4O4/c1-9-11(12(19)20)15-16-18(9)10-5-7-17(8-6-10)13(21)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,19,20)<>C24H33N5O5/c1-16-20(21(30)25-15-17-7-5-6-8-19(17)22-32-13-14-33-22)26-27-29(16)18-9-11-28(12-10-18)23(31)34-24(2,3)4/h5-8,18,22H,9-15H2,1-4H3,(H,25,30)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZJLZPWSCQSEPDE-UHFFFAOYSA-N--OCJMOSYDYKSPCL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LKHHAEDJTL-OCJMOSYDYK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DYMLULUAHMJZTMFZV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"309D940603AA1AC2"

"CC1=C(N=N[N]1C2CCN(CC2)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-64752"

"InChI=1S/C14H22N4O4/c1-9-11(12(19)20)15-16-18(9)10-5-7-17(8-6-10)13(21)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,19,20)"

"InChIKey=ZJLZPWSCQSEPDE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-64752"

6,140

plus

466

"3A080E6716403F2E_362E4E77718ECA67_6038_DP"

"3A080E6716403F2E"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNC3)C)=O"

"C16H22N2O3"

290.3614

4

2

4

59.59

0.5625

370.5336

0.8576

1

1 0

5

21

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3/c1-16(6-7-17-11-16)15(19)18-10-12-4-2-3-5-13(12)14-20-8-9-21-14/h2-5,14,17H,6-11H2,1H3,(H,18,19)"

"InChIKey=LOJRFVUVMSXJSE-UHFFFAOYSA-N"

"3A080E6716403F2E"

0

2

0

""

"0 0 0 0 0 0"

0.631

1.833

30

"acetal_both_in_ring 30"

"7C5A3546ED96C3EC"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([CH3:38])([CH2:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)[CH3:38])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4/c1-10(2,3)16-9(15)12-6-5-11(4,7-12)8(13)14/h5-7H2,1-4H3,(H,13,14)<>C21H30N2O5/c1-20(2,3)28-19(25)23-10-9-21(4,14-23)18(24)22-13-15-7-5-6-8-16(15)17-26-11-12-27-17/h5-8,17H,9-14H2,1-4H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-DTLBJDMWGRKALK-UHFFFAOYSA-N--WDNVCRAGOJCPOB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ITYLMLNSAL-WDNVCRAGOJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IGKLLYMXJAQYDRBRE-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"1D6A0972977667F0"

"CC(C)(C)OC(=O)N1CCC(C)(C1)C(=O)O"

ENAMINE2019Q4

"EN300-68608"

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

"InChIKey=DTLBJDMWGRKALK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68608"

6,140

plus

525

"225C1267B152117B_822BE777D3AC692D_6038_DP"

"225C1267B152117B"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4=C[N](C3CCNCC3)N=N4)=O"

"C18H23N5O3"

357.4114

5

2

6

90.3

0.5

467.7429

0.8271

0.5

3 0

7

26

"0 0 0 0 0 0"

4

2

"InChI=1S/C18H23N5O3/c24-17(16-12-23(22-21-16)14-5-7-19-8-6-14)20-11-13-3-1-2-4-15(13)18-25-9-10-26-18/h1-4,12,14,18-19H,5-11H2,(H,20,24)"

"InChIKey=DHBYJSOQLXJZGV-UHFFFAOYSA-N"

"225C1267B152117B"

0

4

0

""

"0 0 0 0 0 0"

0.732

0.907

137

"plus 100 acetal_both_in_ring 30 unfavorable_heavy_atom_count 6.66667"

"0ED4F408AC8DD9B3"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[N:40]4[CH:41]=[C:42]([N:43]=[N:44]4)[C:45](=[O:46])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:45]([C:42]4=[CH:41][N:40]([CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)[N:44]=[N:43]4)=[O:46]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-9(5-7-16)17-8-10(11(18)19)14-15-17/h8-9H,4-7H2,1-3H3,(H,18,19)<>C23H31N5O5/c1-23(2,3)33-22(30)27-10-8-17(9-11-27)28-15-19(25-26-28)20(29)24-14-16-6-4-5-7-18(16)21-31-12-13-32-21/h4-7,15,17,21H,8-14H2,1-3H3,(H,24,29)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-SFMQXOOIHUKDLZ-UHFFFAOYSA-N--YZYRGARIFQWCCR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HPKBLOWHDK-YZYRGARIFQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NCRPJNHYVHECGZHMI-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A96FA0723554C4BA"

"CC(C)(C)OC(=O)N1CCC(CC1)[N]2C=C(N=N2)C(=O)O"

ENAMINE2019Q4

"EN300-62361"

"InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-9(5-7-16)17-8-10(11(18)19)14-15-17/h8-9H,4-7H2,1-3H3,(H,18,19)"

"InChIKey=SFMQXOOIHUKDLZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-62361"

6,140

plus

542

"FF6EFD74C5CAAD09_5C0BC1155D4C2E57_6038_DP"

"FF6EFD74C5CAAD09"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=NN(C(C(O)=O)C3)C4=CC=CC=C4)=O"

"C21H21N3O5"

395.414

6

2

7

100.46

0.2857

627.8061

0.7739

1

1 1

8

29

"1 0 1 0 0 0"

4

2

"InChI=1S/C21H21N3O5/c25-19(22-13-14-6-4-5-9-16(14)21-28-10-11-29-21)17-12-18(20(26)27)24(23-17)15-7-2-1-3-8-15/h1-9,18,21H,10-13H2,(H,22,25)(H,26,27)"

"InChIKey=XDJMQFQWRKYNDP-UHFFFAOYSA-N"

"FF6EFD74C5CAAD09"

0

4

0

""

"0 0 0 0 0 0"

1.718

1.658

182

"acetal_both_in_ring 30 aniline_no_h_newd 25 unfavorable_heavy_atom_count 26.6667 keto_carbonyl 100"

"AC630BD0827C005F"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[CH:34]3[CH2:35][C:36](=[N:37][N:38]3[C:39]4=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]4)[C:45](=[O:46])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:45]([C:36]3=[N:37][N:38]([CH:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:35]3)[C:39]4=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]4)=[O:46]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H18N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,18,19)<>C25H29N3O5/c1-25(2,3)33-23(30)21-15-20(27-28(21)18-10-5-4-6-11-18)22(29)26-16-17-9-7-8-12-19(17)24-31-13-14-32-24/h4-12,21,24H,13-16H2,1-3H3,(H,26,29)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-FQSBMRZGNJYKRT-UHFFFAOYSA-N--UWTHDQSNRHKRSF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JSPFNRJXLJ-UWTHDQSNRH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PMCHFZAWFAVUSFANR-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"774F8610BBB483C0"

"CC(C)(C)OC(=O)C1CC(=NN1C2=CC=CC=C2)C(=O)O"

ENAMINE2019Q4

"EN300-63218"

"InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,18,19)"

"InChIKey=FQSBMRZGNJYKRT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-63218"

6,140

plus

578

"FC4BFE624355F592_076110C6FB378CDD_6038_DP"

"FC4BFE624355F592"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4C3CCC(N3)C4)=O"

"C17H22N2O3"

302.3724

4

2

4

59.59

0.5882

410.7082

0.8709

1

1 0

5

22

"3 0 3 0 0 0"

3

5

4

1

4

"InChI=1S/C17H22N2O3/c20-16(14-9-12-5-6-15(14)19-12)18-10-11-3-1-2-4-13(11)17-21-7-8-22-17/h1-4,12,14-15,17,19H,5-10H2,(H,18,20)"

"InChIKey=OAMASWIDJCAPRB-UHFFFAOYSA-N"

"FC4BFE624355F592"

0

3

0

""

"0 0 0 0 0 0"

1.01

1.558

30

"acetal_both_in_ring 30"

"BA71E45DBD6D7F90"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH:35]4[CH2:36][CH2:37][CH:38]3[CH:39]([CH2:40]4)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([CH:39]4[CH:38]3[CH2:37][CH2:36][CH:35]([N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)<>C22H30N2O5/c1-22(2,3)29-21(26)24-15-8-9-18(24)17(12-15)19(25)23-13-14-6-4-5-7-16(14)20-27-10-11-28-20/h4-7,15,17-18,20H,8-13H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-XRDRXGVDCVQVPV-UHFFFAOYSA-N--WNIGVEQPIOVYAI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FVIHKAOGPP-WNIGVEQPIO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LCAVMWPRWKXBJASHO-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"2C2557C31DCF214A"

"CC(C)(C)OC(=O)N1C2CCC1C(C2)C(=O)O"

ENAMINE2019Q4

"EN300-77234"

"InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)"

"InChIKey=XRDRXGVDCVQVPV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-77234"

6,140

plus

863

"FCDE191D21C70BB3_5539F9A632A31F47_6038_DP"

"FCDE191D21C70BB3"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CCN3)=O"

"C14H18N2O3"

262.3078

4

2

4

59.59

0.5

317.8129

0.8352

1

1 0

5

19

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C14H18N2O3/c17-13(12-5-6-15-12)16-9-10-3-1-2-4-11(10)14-18-7-8-19-14/h1-4,12,14-15H,5-9H2,(H,16,17)"

"InChIKey=HOTKPWUGKHHLGK-UHFFFAOYSA-N"

"FCDE191D21C70BB3"

0

2

0

""

"0 0 0 0 0 0"

0.505

0.869

30

"acetal_both_in_ring 30"

"09C59C191063695A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]3[C:38](=[O:39])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([CH:37]3[CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)<>C19H26N2O5/c1-19(2,3)26-18(23)21-9-8-15(21)16(22)20-12-13-6-4-5-7-14(13)17-24-10-11-25-17/h4-7,15,17H,8-12H2,1-3H3,(H,20,22)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JWJVSDZKYYXDDN-UHFFFAOYSA-N--QXGMVCYKHWNGQU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DLJPJXNJPD-QXGMVCYKHW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YGDPGNRVRKBWONSQT-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7E7DBEA3D45BB2D0"

"CC(C)(C)OC(=O)N1CCC1C(=O)O"

ENAMINE2019Q4

"EN300-74799"

"InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)"

"InChIKey=JWJVSDZKYYXDDN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-74799"

6,140

plus

870

"802AD92F9B8AD1E7_B25CA3F700DD3B01_6038_DP"

"802AD92F9B8AD1E7"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3COCCN3)=O"

"C15H20N2O4"

292.334

4

2

5

68.82

0.5333

346.5653

0.8316

1

1 0

6

21

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(13-10-19-6-5-16-13)17-9-11-3-1-2-4-12(11)15-20-7-8-21-15/h1-4,13,15-16H,5-10H2,(H,17,18)"

"InChIKey=YXUCIABGYIRTNK-UHFFFAOYSA-N"

"802AD92F9B8AD1E7"

0

3

0

""

"0 0 0 0 0 0"

-0.043

0.312

30

"acetal_both_in_ring 30"

"FD392AB3F7AAB8D9"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][CH2:38][CH:39]3[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:39]3[CH2:38][O:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O6/c1-20(2,3)28-19(24)22-8-9-25-13-16(22)17(23)21-12-14-6-4-5-7-15(14)18-26-10-11-27-18/h4-7,16,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KVXXEKIGMOEPSA-UHFFFAOYSA-N--ABMCXNDAGSDWNC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UQOVKYVYQP-ABMCXNDAGS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YQRKXRWPALZGGWURW-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9918E4F2E6259696"

"CC(C)(C)OC(=O)N1CCOCC1C(=O)O"

ENAMINE2019Q4

"EN300-91631"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=KVXXEKIGMOEPSA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-91631"

6,140

plus

890

"602373757FA75AD2_BE1FBEADF926CC99_6038_DP"

"602373757FA75AD2"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3NC(OC3C)(C)C)=O"

"C17H24N2O4"

320.3876

4

2

5

68.82

0.5882

422.8164

0.8772

1

1 0

6

23

"2 0 2 0 0 0"

3

1

2

"InChI=1S/C17H24N2O4/c1-11-14(19-17(2,3)23-11)15(20)18-10-12-6-4-5-7-13(12)16-21-8-9-22-16/h4-7,11,14,16,19H,8-10H2,1-3H3,(H,18,20)"

"InChIKey=YKHZYCASAIGHEY-UHFFFAOYSA-N"

"602373757FA75AD2"

0

4

0

""

"0 0 0 0 0 0"

1.431

2.167

30

"acetal_both_in_ring 30"

"EE702A5125B94622"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]3[O:29][C:30]([CH3:31])([CH3:32])[N:33]([CH:34]3[C:35](=[O:36])O)[C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:35]([CH:34]3[N:33]([C:30]([O:29][CH:28]3[CH3:27])([CH3:31])[CH3:32])[C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44])=[O:36]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)<>C22H32N2O6/c1-14-17(24(22(5,6)29-14)20(26)30-21(2,3)4)18(25)23-13-15-9-7-8-10-16(15)19-27-11-12-28-19/h7-10,14,17,19H,11-13H2,1-6H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZOAFMGLANQGVKH-UHFFFAOYSA-N--FCDUQINJFWWDRM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RGKAMKGINC-FCDUQINJFW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VRYVCWGSYOYLPUJQV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"955BF9A81FDE610E"

"CC1OC(C)(C)N(C1C(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-80991"

"InChI=1S/C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)"

"InChIKey=ZOAFMGLANQGVKH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-80991"

6,140

plus

920

"ECA470653BA9D671_36442080C08D1AC3_6038_DP"

"ECA470653BA9D671"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNCC3)F)=O"

"C16H21FN2O3"

308.3519

4

2

5

59.59

0.5625

381.5872

0.8665

1

1 0

6

22

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C16H21FN2O3/c17-16(5-7-18-8-6-16)15(20)19-11-12-3-1-2-4-13(12)14-21-9-10-22-14/h1-4,14,18H,5-11H2,(H,19,20)"

"InChIKey=MWFUDEIFFVXCSD-UHFFFAOYSA-N"

"ECA470653BA9D671"

0

3

0

""

"0 0 0 0 0 0"

0.836

1.333

30

"acetal_both_in_ring 30"

"EE1F17C2ACAF93AA"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([F:38])([CH2:39][CH2:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40][CH2:39]3)[F:38])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H18FNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)<>C21H29FN2O5/c1-20(2,3)29-19(26)24-10-8-21(22,9-11-24)18(25)23-14-15-6-4-5-7-16(15)17-27-12-13-28-17/h4-7,17H,8-14H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-NRQOTEPIFSRDMH-UHFFFAOYSA-N--APYAAOVYTCLRNF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WMTGHOLTSR-APYAAOVYTC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KYJBYCAVQSDNLKMQF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"1D0067852675B754"

"CC(C)(C)OC(=O)N1CCC(F)(CC1)C(=O)O"

ENAMINE2019Q4

"EN300-82590"

"InChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)"

"InChIKey=NRQOTEPIFSRDMH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-82590"

6,140

plus

923

"DC4C07147BB3C6D6_329AD4D14C04F9C7_6038_DP"

"DC4C07147BB3C6D6"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(N3CCNCC3)(C)C)=O"

"C18H27N3O3"

333.4296

5

2

5

62.83

0.6111

417.732

0.8304

1

2 0

6

24

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C18H27N3O3/c1-18(2,21-9-7-19-8-10-21)17(22)20-13-14-5-3-4-6-15(14)16-23-11-12-24-16/h3-6,16,19H,7-13H2,1-2H3,(H,20,22)"

"InChIKey=YGIIKEQZAKKGEL-UHFFFAOYSA-N"

"DC4C07147BB3C6D6"

0

4

0

""

"0 0 0 0 0 0"

0.533

1.123

80

"plus 50 acetal_both_in_ring 30"

"52F31A45C8FDF245"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][N:37]([CH2:38][CH2:39]3)[C:40]([CH3:41])([CH3:42])[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C:40]([N:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)([CH3:41])[CH3:42])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H24N2O4/c1-12(2,3)19-11(18)14-6-8-15(9-7-14)13(4,5)10(16)17/h6-9H2,1-5H3,(H,16,17)<>C23H35N3O5/c1-22(2,3)31-21(28)25-10-12-26(13-11-25)23(4,5)20(27)24-16-17-8-6-7-9-18(17)19-29-14-15-30-19/h6-9,19H,10-16H2,1-5H3,(H,24,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-SXMRPRGMUNAZJA-UHFFFAOYSA-N--COLSAQHJMZCGIJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GRJCCEJRKU-COLSAQHJMZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XOKYULZMPSLHLCKBP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"19DE93D4AAFC5450"

"CC(C)(C)OC(=O)N1CCN(CC1)C(C)(C)C(=O)O"

ENAMINE2019Q4

"EN300-77887"

"InChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)14-6-8-15(9-7-14)13(4,5)10(16)17/h6-9H2,1-5H3,(H,16,17)"

"InChIKey=SXMRPRGMUNAZJA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-77887"

6,140

plus

960

"C979CAC27043F59F_D8AAE0451CD07B86_6038_DP"

"C979CAC27043F59F"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNC3)F)=O"

"C15H19FN2O3"

294.3251

4

2

5

59.59

0.5333

375.9302

0.8537

1

1 0

6

21

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H19FN2O3/c16-15(5-6-17-10-15)14(19)18-9-11-3-1-2-4-12(11)13-20-7-8-21-13/h1-4,13,17H,5-10H2,(H,18,19)"

"InChIKey=QHKVZBLUXIRZSO-UHFFFAOYSA-N"

"C979CAC27043F59F"

0

2

0

""

"0 0 0 0 0 0"

0.478

0.883

30

"acetal_both_in_ring 30"

"F5AD8DAAEFDD1C51"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([F:38])([CH2:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)[F:38])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H16FNO4/c1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4-6H2,1-3H3,(H,13,14)<>C20H27FN2O5/c1-19(2,3)28-18(25)23-9-8-20(21,13-23)17(24)22-12-14-6-4-5-7-15(14)16-26-10-11-27-16/h4-7,16H,8-13H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YVMHYDQOUZWQQA-UHFFFAOYSA-N--INPXOMPUAMWUAF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RUVJTMYUKD-INPXOMPUAM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CEXGNMRYXZGQFJHGG-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"F3EEA740FA28D611"

"CC(C)(C)OC(=O)N1CCC(F)(C1)C(=O)O"

ENAMINE2019Q4

"EN300-89429"

"InChI=1S/C10H16FNO4/c1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4-6H2,1-3H3,(H,13,14)"

"InChIKey=YVMHYDQOUZWQQA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-89429"

6,140

plus

998

"AC226A68115251B0_916CA590085A268D_6038_DP"

"AC226A68115251B0"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC3CNC3)=O"

"C15H20N2O3"

276.3346

5

2

4

59.59

0.5333

327.0803

0.8251

1

1 0

5

20

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c18-14(7-11-8-16-9-11)17-10-12-3-1-2-4-13(12)15-19-5-6-20-15/h1-4,11,15-16H,5-10H2,(H,17,18)"

"InChIKey=JWCCOZOGFCHVRD-UHFFFAOYSA-N"

"AC226A68115251B0"

0

2

0

""

"0 0 0 0 0 0"

0.434

0.736

30

"acetal_both_in_ring 30"

"949AB4D5761F221E"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]([CH2:37][C:38](=[O:39])O)[CH2:41]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([CH2:37][CH:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:41]3)=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O5/c1-20(2,3)27-19(24)22-12-14(13-22)10-17(23)21-11-15-6-4-5-7-16(15)18-25-8-9-26-18/h4-7,14,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-VEFHUWJIRFTGRB-UHFFFAOYSA-N--RVTFJLYUOWMMCK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VNXQFIXNVF-RVTFJLYUOW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JUDGVRJROZSCBAXUQ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"BA28E295EEA28B1A"

"CC(C)(C)OC(=O)N1CC(CC(=O)O)C1"

ENAMINE2019Q4

"EN300-83201"

"InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=VEFHUWJIRFTGRB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-83201"

6,140

plus

1,050

"39467511138430A3_E90BDF0CF7D186EE_6038_DP"

"39467511138430A3"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CN3CCNCC3=O)=O"

"C16H21N3O4"

319.3596

5

2

5

79.9

0.5

425.5484

0.7831

1

1 0

6

23

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C16H21N3O4/c20-14(11-19-6-5-17-10-15(19)21)18-9-12-3-1-2-4-13(12)16-22-7-8-23-16/h1-4,16-17H,5-11H2,(H,18,20)"

"InChIKey=XIMVPVOKULRSRN-UHFFFAOYSA-N"

"39467511138430A3"

0

4

0

""

"0 0 0 0 0 0"

-0.642

-0.37

30

"acetal_both_in_ring 30"

"D2176AEC73B2F91A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][N:37]([CH2:38][C:39](=[O:40])O)[C:42](=[O:43])[CH2:44]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([CH2:38][N:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:44][C:42]3=[O:43])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12(7-9(15)16)8(14)6-13/h4-7H2,1-3H3,(H,15,16)<>C21H29N3O6/c1-21(2,3)30-20(27)24-9-8-23(18(26)14-24)13-17(25)22-12-15-6-4-5-7-16(15)19-28-10-11-29-19/h4-7,19H,8-14H2,1-3H3,(H,22,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-QHPTYSXSHRLTHM-UHFFFAOYSA-N--PLFNPGHXWJSKFI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NLKYONILBH-PLFNPGHXWJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BRTIROCWXZZUKRLCT-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"C24F980911292B79"

"CC(C)(C)OC(=O)N1CCN(CC(=O)O)C(=O)C1"

ENAMINE2019Q4

"EN300-82963"

"InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12(7-9(15)16)8(14)6-13/h4-7H2,1-3H3,(H,15,16)"

"InChIKey=QHPTYSXSHRLTHM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-82963"

6,140

plus

1,063

"0891DC96646C5513_736EE2F7D423E952_6038_DP"

"0891DC96646C5513"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CNC4CC34)=O"

"C16H20N2O3"

288.3456

4

2

4

59.59

0.5625

396.9833

0.8521

1

1 0

5

21

"3 0 3 0 0 0"

3

4

1

3

"InChI=1S/C16H20N2O3/c19-15(13-9-17-14-7-12(13)14)18-8-10-3-1-2-4-11(10)16-20-5-6-21-16/h1-4,12-14,16-17H,5-9H2,(H,18,19)"

"InChIKey=XMYIWRGIRQWKJQ-UHFFFAOYSA-N"

"0891DC96646C5513"

0

2

0

""

"0 0 0 0 0 0"

0.489

0.874

30

"acetal_both_in_ring 30"

"B343529D69063422"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]([CH:37]4[CH2:38][CH:39]34)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH:39]4[CH2:38][CH:37]34)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H17NO4/c1-11(2,3)16-10(15)12-5-7(9(13)14)6-4-8(6)12/h6-8H,4-5H2,1-3H3,(H,13,14)<>C21H28N2O5/c1-21(2,3)28-20(25)23-12-16(15-10-17(15)23)18(24)22-11-13-6-4-5-7-14(13)19-26-8-9-27-19/h4-7,15-17,19H,8-12H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-SDTQQTUDFXUEEX-UHFFFAOYSA-N--MTVGHBOEYBPOPU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZXRKLPMAHG-MTVGHBOEYB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DVZWMWRVADXKOWROP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"582AA5F232DB44C5"

"CC(C)(C)OC(=O)N1CC(C2CC12)C(=O)O"

ENAMINE2019Q4

"EN300-89709"

"InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-7(9(13)14)6-4-8(6)12/h6-8H,4-5H2,1-3H3,(H,13,14)"

"InChIKey=SDTQQTUDFXUEEX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-89709"

6,140

plus

1,074

"E0AEF9C0D2A7FAB7_EA88533D0F3D66B8_6038_DP"

"E0AEF9C0D2A7FAB7"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C34CCC(N3)CC4)=O"

"C17H22N2O3"

302.3724

4

2

4

59.59

0.5882

414.1271

0.8728

1

1 0

5

22

"0 0 0 0 0 0"

3

5

4

1

4

"InChI=1S/C17H22N2O3/c20-16(17-7-5-13(19-17)6-8-17)18-11-12-3-1-2-4-14(12)15-21-9-10-22-15/h1-4,13,15,19H,5-11H2,(H,18,20)"

"InChIKey=MOOAETSYTPMGLZ-UHFFFAOYSA-N"

"E0AEF9C0D2A7FAB7"

0

3

0

""

"0 0 0 0 0 0"

1.093

1.873

30

"acetal_both_in_ring 30"

"69730B923CC4FD6D"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH:35]4[CH2:36][CH2:37][C:38]3([CH2:39][CH2:40]4)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:38]34[CH2:37][CH2:36][CH:35]([N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40][CH2:39]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19NO4/c1-11(2,3)17-10(16)13-8-4-6-12(13,7-5-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)<>C22H30N2O5/c1-21(2,3)29-20(26)24-16-8-10-22(24,11-9-16)19(25)23-14-15-6-4-5-7-17(15)18-27-12-13-28-18/h4-7,16,18H,8-14H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-BJFKJHVXBIQTLW-UHFFFAOYSA-N--UUYBWCIKXBULJD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HWEINKAIJY-UUYBWCIKXB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KWAZYIIUEUTBGCVNS-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"C1CC1438E9C5CB2F"

"CC(C)(C)OC(=O)N1C2CCC1(CC2)C(=O)O"

ENAMINE2019Q4

"EN300-88452"

"InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-6-12(13,7-5-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)"

"InChIKey=BJFKJHVXBIQTLW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-88452"

6,140

plus

1,084

"7A5526F5000EABFD_DE569D9AECF98C7B_6038_DP"

"7A5526F5000EABFD"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC3CSCCN3)=O"

"C16H22N2O3S"

322.4214

5

2

5

84.89

0.5625

363.3001

0.8531

1

1 0

6

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3S/c19-15(9-13-11-22-8-5-17-13)18-10-12-3-1-2-4-14(12)16-20-6-7-21-16/h1-4,13,16-17H,5-11H2,(H,18,19)"

"InChIKey=VHGALWZUDXMFDG-UHFFFAOYSA-N"

"7A5526F5000EABFD"

0

4

0

""

"0 0 0 0 0 0"

1.21

1.687

30

"acetal_both_in_ring 30"

"9E8C40FEDC6B42D2"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][S:37][CH2:38][CH:39]3[CH2:40][C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([CH2:40][CH:39]3[CH2:38][S:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4S/c1-11(2,3)16-10(15)12-4-5-17-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)<>C21H30N2O5S/c1-21(2,3)28-20(25)23-8-11-29-14-16(23)12-18(24)22-13-15-6-4-5-7-17(15)19-26-9-10-27-19/h4-7,16,19H,8-14H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JQLPQAFGOHVEAM-UHFFFAOYSA-N--VRMZZTVCMGYTAH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YWYROTKGBT-VRMZZTVCMG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WSDPNDJXYVDVNEADB-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"F512DA9F0A0121EC"

"CC(C)(C)OC(=O)N1CCSCC1CC(=O)O"

ENAMINE2019Q4

"EN300-96451"

"InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-4-5-17-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)"

"InChIKey=JQLPQAFGOHVEAM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-96451"

6,140

plus

1,103

"19C688966B6E5824_7EABF83B4629D5DF_6038_DP"

"19C688966B6E5824"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC4CC3CCC(N3)C4)=O"

"C19H26N2O3"

330.426

5

2

4

59.59

0.6316

426.3278

0.8576

1

1 0

5

24

"3 0 3 0 0 0"

3

5

4

1

4

"InChI=1S/C19H26N2O3/c22-18(11-13-9-15-5-6-16(10-13)21-15)20-12-14-3-1-2-4-17(14)19-23-7-8-24-19/h1-4,13,15-16,19,21H,5-12H2,(H,20,22)"

"InChIKey=OBNWBRONYHZENN-UHFFFAOYSA-N"

"19C688966B6E5824"

0

3

0

""

"0 0 0 0 0 0"

1.73

2.298

130

"acetal_both_in_ring 30 c7ring 100"

"F42AD3B42E156046"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH:35]4[CH2:36][CH2:37][CH:38]3[CH2:39][CH:40]([CH2:41][C:42](=[O:43])O)[CH2:45]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][CH:40]4[CH2:39][CH:38]3[CH2:37][CH2:36][CH:35]([N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:45]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)<>C24H34N2O5/c1-24(2,3)31-23(28)26-18-8-9-19(26)13-16(12-18)14-21(27)25-15-17-6-4-5-7-20(17)22-29-10-11-30-22/h4-7,16,18-19,22H,8-15H2,1-3H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HMKCWYNKAMRVGY-UHFFFAOYSA-N--DOIPRDHHFKHSFY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VURKFSMPZI-DOIPRDHHFK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FGPXXDGNIPGCNVSVV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"55EFBF3EA0D17848"

"CC(C)(C)OC(=O)N1C2CCC1CC(CC(=O)O)C2"

ENAMINE2019Q4

"EN300-98488"

"InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)"

"InChIKey=HMKCWYNKAMRVGY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-98488"

6,140

plus

1,205

"073B4B9F05841829_4D905EBFFAA54EB1_6038_DP"

"073B4B9F05841829"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(C)CNC)=O"

"C15H22N2O3"

278.3504

6

2

4

59.59

0.5333

305.4938

0.8068

1

1 0

5

20

"1 0 1 0 0 0"

2

1

"InChI=1S/C15H22N2O3/c1-11(9-16-2)14(18)17-10-12-5-3-4-6-13(12)15-19-7-8-20-15/h3-6,11,15-16H,7-10H2,1-2H3,(H,17,18)"

"InChIKey=PQLZNSKCEONIPC-UHFFFAOYSA-N"

"073B4B9F05841829"

0

2

0

""

"0 0 0 0 0 0"

0.705

1.877

130

"acetal_both_in_ring 30 reverse_michael 100"

"7E608757F11B014E"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH2:29][N:30]([CH3:31])[C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([CH:28]([CH3:27])[CH2:29][N:30]([CH3:31])[C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H19NO4/c1-7(8(12)13)6-11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)<>C20H30N2O5/c1-14(13-22(5)19(24)27-20(2,3)4)17(23)21-12-15-8-6-7-9-16(15)18-25-10-11-26-18/h6-9,14,18H,10-13H2,1-5H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-CRADIPLTWJTMTH-UHFFFAOYSA-N--RLJLDGQGOZIWMY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LCDCYVNUYG-RLJLDGQGOZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=POOWQGXNADIWQCFDL-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"66D419BA1C5DE326"

"CC(CN(C)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-97536"

"InChI=1S/C10H19NO4/c1-7(8(12)13)6-11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)"

"InChIKey=CRADIPLTWJTMTH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-97536"

6,140

plus

1,222

"C2198E2AE80046E4_ADD2598EF95335AB_6038_DP"

"C2198E2AE80046E4"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC=C(O)C=C3)=O"

"C17H17NO4"

299.3256

4

2

4

67.79

0.2353

361.6704

0.897

1

0 0

5

22

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C17H17NO4/c19-14-7-5-12(6-8-14)16(20)18-11-13-3-1-2-4-15(13)17-21-9-10-22-17/h1-8,17,19H,9-11H2,(H,18,20)"

"InChIKey=MWDUVOVIRLEHOF-UHFFFAOYSA-N"

"C2198E2AE80046E4"

0

3

0

""

"0 0 0 0 0 0"

2.279

2.519

30

"acetal_both_in_ring 30"

"210E1F45EB5817E9"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32]3=[CH:33][CH:34]=[C:35]([CH:36]=[CH:37]3)[C:38](=[O:39])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([C:35]3=[CH:34][CH:33]=[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])[CH:37]=[CH:36]3)=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H14O3/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)<>C21H25NO4/c1-21(2,3)26-17-10-8-15(9-11-17)19(23)22-14-16-6-4-5-7-18(16)20-24-12-13-25-20/h4-11,20H,12-14H2,1-3H3,(H,22,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-WHTBQELRENWGTE-UHFFFAOYSA-N--ZFFSRMJVCKDEIL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LGQOYVNCQX-ZFFSRMJVCK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GKFCTNHUSSHJRVCBX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"86961E8B1FAB983C"

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

ENAMINE2019Q4

"EN300-98576"

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

"InChIKey=WHTBQELRENWGTE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-98576"

6,140

plus

1,253

"8384E52BB05E4B86_67DD434A51C30852_6038_DP"

"8384E52BB05E4B86"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CNCC(C)C)=O"

"C16H24N2O3"

292.3772

7

2

4

59.59

0.5625

316.6439

0.7925

1

1 0

5

21

"0 0 0 0 0 0"

2

1

"InChI=1S/C16H24N2O3/c1-12(2)9-17-11-15(19)18-10-13-5-3-4-6-14(13)16-20-7-8-21-16/h3-6,12,16-17H,7-11H2,1-2H3,(H,18,19)"

"InChIKey=XFTHSLPHIPYHFK-UHFFFAOYSA-N"

"8384E52BB05E4B86"

0

2

0

""

"0 0 0 0 0 0"

1.332

1.879

30

"acetal_both_in_ring 30"

"5B546A70D6850628"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH3:29])[CH2:30][N:31]([CH2:32][C:33](=[O:34])O)[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:33]([CH2:32][N:31]([CH2:30][CH:28]([CH3:27])[CH3:29])[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])=[O: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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H21NO4/c1-8(2)6-12(7-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)<>C21H32N2O5/c1-15(2)13-23(20(25)28-21(3,4)5)14-18(24)22-12-16-8-6-7-9-17(16)19-26-10-11-27-19/h6-9,15,19H,10-14H2,1-5H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HPDNHXHMUBENMG-UHFFFAOYSA-N--YWSQCCSRTIKGKY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QCTXVTQOQX-YWSQCCSRTI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZYAYCEPAPVJYONIXX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4C99044FB73BA5C5"

"CC(C)CN(CC(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-107855"

"InChI=1S/C11H21NO4/c1-8(2)6-12(7-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)"

"InChIKey=HPDNHXHMUBENMG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-107855"

6,140

plus

1,387

"02A93096696DA448_949BDA80FA0C18C5_6038_DP"

"02A93096696DA448"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC(C)C3CCNCC3)=O"

"C19H28N2O3"

332.4418

6

2

4

59.59

0.6316

392.0731

0.83

1

1 0

5

24

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C19H28N2O3/c1-14(15-6-8-20-9-7-15)12-18(22)21-13-16-4-2-3-5-17(16)19-23-10-11-24-19/h2-5,14-15,19-20H,6-13H2,1H3,(H,21,22)"

"InChIKey=VSLQCLUGHKLDNY-UHFFFAOYSA-N"

"02A93096696DA448"

0

3

0

""

"0 0 0 0 0 0"

2.016

2.355

30

"acetal_both_in_ring 30"

"74A8FF3AF377F91F"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH2:29][C:30](=[O:31])O)[CH:33]3[CH2:34][CH2:35][N:36]([CH2:37][CH2:38]3)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:30]([CH2:29][CH:28]([CH3:27])[CH:33]3[CH2:34][CH2:35][N:36]([CH2:37][CH2:38]3)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])=[O:31]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H25NO4/c1-10(9-12(16)17)11-5-7-15(8-6-11)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,17)<>C24H36N2O5/c1-17(18-9-11-26(12-10-18)23(28)31-24(2,3)4)15-21(27)25-16-19-7-5-6-8-20(19)22-29-13-14-30-22/h5-8,17-18,22H,9-16H2,1-4H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZVYWTYGEMCKQAA-UHFFFAOYSA-N--HZOWGQGBQQLAPB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JRMUYPVNTQ-HZOWGQGBQQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=AHZKYVDMLRSNJWDIX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"BFDF9D851CF4B552"

"CC(CC(=O)O)C1CCN(CC1)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-111435"

"InChI=1S/C14H25NO4/c1-10(9-12(16)17)11-5-7-15(8-6-11)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,17)"

"InChIKey=ZVYWTYGEMCKQAA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-111435"

6,140

plus

1,549

"2C4269C646AE2AFB_C96E83B0FD5DD9F5_6038_DP"

"2C4269C646AE2AFB"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC3OCCNC3)=O"

"C16H22N2O4"

306.3608

5

2

5

68.82

0.5625

360.055

0.8192

1

1 0

6

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C16H22N2O4/c19-15(9-13-11-17-5-6-20-13)18-10-12-3-1-2-4-14(12)16-21-7-8-22-16/h1-4,13,16-17H,5-11H2,(H,18,19)"

"InChIKey=GMBUHOFVEBWEHX-UHFFFAOYSA-N"

"2C4269C646AE2AFB"

0

4

0

""

"0 0 0 0 0 0"

0.049

1.013

30

"acetal_both_in_ring 30"

"F3BC08BEFC943348"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][CH:38]([CH2:39][C:40](=[O:41])O)[CH2:43]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][CH:38]3[O:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:43]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)<>C21H30N2O6/c1-21(2,3)29-20(25)23-8-9-26-16(14-23)12-18(24)22-13-15-6-4-5-7-17(15)19-27-10-11-28-19/h4-7,16,19H,8-14H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-BBSISPMRGFJLDI-UHFFFAOYSA-N--XQWYUDJHVCAVRM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RVVUJYLSDR-XQWYUDJHVC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BDLIDNQKULERGRDRK-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"E22AC4B51BA57462"

"CC(C)(C)OC(=O)N1CCOC(CC(=O)O)C1"

ENAMINE2019Q4

"EN300-96453"

"InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)"

"InChIKey=BBSISPMRGFJLDI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-96453"

6,140

plus

1,555

"AB7F42A5E1B27BCC_FC1C26ABEDF5C64A_6038_DP"

"AB7F42A5E1B27BCC"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC(C)C3CCCNC3)=O"

"C19H28N2O3"

332.4418

6

2

4

59.59

0.6316

398.0731

0.83

1

1 0

5

24

"2 0 2 0 0 0"

3

1

2

"InChI=1S/C19H28N2O3/c1-14(15-6-4-8-20-12-15)11-18(22)21-13-16-5-2-3-7-17(16)19-23-9-10-24-19/h2-3,5,7,14-15,19-20H,4,6,8-13H2,1H3,(H,21,22)"

"InChIKey=AOGZODWCVPWYRW-UHFFFAOYSA-N"

"AB7F42A5E1B27BCC"

0

3

0

""

"0 0 0 0 0 0"

2.016

2.355

30

"acetal_both_in_ring 30"

"295D7F1DB1D4AE8A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH2:29][C:30](=[O:31])O)[CH:33]3[CH2:34][CH2:35][CH2:36][N:37]([CH2:38]3)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:30]([CH2:29][CH:28]([CH3:27])[CH:33]3[CH2:34][CH2:35][CH2:36][N:37]([CH2:38]3)[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])=[O:31]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H25NO4/c1-10(8-12(16)17)11-6-5-7-15(9-11)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,17)<>C24H36N2O5/c1-17(19-9-7-11-26(16-19)23(28)31-24(2,3)4)14-21(27)25-15-18-8-5-6-10-20(18)22-29-12-13-30-22/h5-6,8,10,17,19,22H,7,9,11-16H2,1-4H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-IZEJZUPKBMBXQV-UHFFFAOYSA-N--AOLJBDDHVAHVPK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OZMQBMRRJL-AOLJBDDHVA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KSGXUQDZUYMLCLFXQ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"D75861AE0B0D6BDD"

"CC(CC(=O)O)C1CCCN(C1)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-109379"

"InChI=1S/C14H25NO4/c1-10(8-12(16)17)11-6-5-7-15(9-11)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,17)"

"InChIKey=IZEJZUPKBMBXQV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-109379"

6,140

plus

1,571

"D5D440247FA01B63_F06611264B512762_6038_DP"

"D5D440247FA01B63"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=C(N)SN=N3)=O"

"C13H14N4O3S"

306.3386

4

2

7

127.6

0.3077

367.3255

0.8176

0.5

3 0

8

21

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C13H14N4O3S/c14-11-10(16-17-21-11)12(18)15-7-8-3-1-2-4-9(8)13-19-5-6-20-13/h1-4,13H,5-7,14H2,(H,15,18)"

"InChIKey=ADTOFRBNVSINDT-UHFFFAOYSA-N"

"D5D440247FA01B63"

0

null

0

""

"0 0 0 0 0 0"

2.074

null

130

"plus 100 acetal_both_in_ring 30"

"8B051997137B1E3A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[NH:34][C:35]3=[C:36]([N:37]=[N:38][S:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:36]3=[C:35]([NH:34][C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[S:39][N:38]=[N:37]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C8H11N3O4S/c1-8(2,3)15-7(14)9-5-4(6(12)13)10-11-16-5/h1-3H3,(H,9,14)(H,12,13)<>C18H22N4O5S/c1-18(2,3)27-17(24)20-15-13(21-22-28-15)14(23)19-10-11-6-4-5-7-12(11)16-25-8-9-26-16/h4-7,16H,8-10H2,1-3H3,(H,19,23)(H,20,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-WYKTXOLUZGWCFQ-UHFFFAOYSA-N--RTPYOHRQWUNGNC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-APZYAOJDLD-RTPYOHRQWU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LCTXPNWGEICWOZZVP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"DB225623ADA98AF5"

"CC(C)(C)OC(=O)NC1=C(N=NS1)C(=O)O"

ENAMINE2019Q4

"EN300-104292"

"InChI=1S/C8H11N3O4S/c1-8(2,3)15-7(14)9-5-4(6(12)13)10-11-16-5/h1-3H3,(H,9,14)(H,12,13)"

"InChIKey=WYKTXOLUZGWCFQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-104292"

6,140

plus

1,580

"E71CE9E5B462E8B1_25BFFCC52ED2F130_6038_DP"

"E71CE9E5B462E8B1"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(OC)CCNCC3)=O"

"C17H24N2O4"

320.3876

5

2

5

68.82

0.5882

392.0546

0.8298

1

1 0

6

23

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O4/c1-21-17(6-8-18-9-7-17)16(20)19-12-13-4-2-3-5-14(13)15-22-10-11-23-15/h2-5,15,18H,6-12H2,1H3,(H,19,20)"

"InChIKey=SBDDKBHMJFLMJX-UHFFFAOYSA-N"

"E71CE9E5B462E8B1"

0

4

0

""

"0 0 0 0 0 0"

0.36

1.194

30

"acetal_both_in_ring 30"

"4A33629A1F6D2642"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][O:28][C:29]3([CH2:30][CH2:31][N:32]([CH2:33][CH2:34]3)[C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([C:29]3([O:28][CH3:27])[CH2:30][CH2:31][N:32]([CH2:33][CH2:34]3)[C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO5/c1-11(2,3)18-10(16)13-7-5-12(17-4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O6/c1-21(2,3)30-20(26)24-11-9-22(27-4,10-12-24)19(25)23-15-16-7-5-6-8-17(16)18-28-13-14-29-18/h5-8,18H,9-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JPZJLASWSZCENI-UHFFFAOYSA-N--RXJCMSAPOGGLKR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZQFFFBCULZ-RXJCMSAPOG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PFYQNJFNLCXEQZZEH-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"0EFBBBC0C82A5CA7"

"COC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-50174"

"InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-12(17-4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=JPZJLASWSZCENI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-50174"

6,140

plus

1,739

"99D18DC5942C2734_5BD111494407DCB7_6038_DP"

"99D18DC5942C2734"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@H]3CCCCN3)=O"

"C16H22N2O3"

290.3614

4

2

4

59.59

0.5625

344.4138

0.8729

1

1 0

5

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3/c19-15(14-7-3-4-8-17-14)18-11-12-5-1-2-6-13(12)16-20-9-10-21-16/h1-2,5-6,14,16-17H,3-4,7-11H2,(H,18,19)/t14-/m1/s1"

"InChIKey=GPHUYPNRMHVGQN-CQSZACIVSA-N"

"99D18DC5942C2734"

0

2

0

""

"0 0 0 0 0 0"

1.221

1.769

30

"acetal_both_in_ring 30"

"3570D856461A9EE6"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH2:38][C@@H:39]3[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C@H:39]3[CH2:38][CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1<>C21H30N2O5/c1-21(2,3)28-20(25)23-11-7-6-10-17(23)18(24)22-14-15-8-4-5-9-16(15)19-26-12-13-27-19/h4-5,8-9,17,19H,6-7,10-14H2,1-3H3,(H,22,24)/t17-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JQAOHGMPAAWWQO-MRVPVSSYSA-N--JFIZRUDIYDXLEH-QGZVFWFLSA-N"

"Short-RInChIKey=SA-FUHFF-BZSWXNJVYH-JFIZRUDIYD-UHFFFADPSC-NAKZS-NAMKU-NUHFF-ZZZ"

"Web-RInChIKey=XHJMNCFNJQSJHHKCS-NIWSJRMGBPRFFSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7095564CA2FF7120"

"CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O"

ENAMINE2019Q4

"EN300-71973"

"InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1"

"InChIKey=JQAOHGMPAAWWQO-MRVPVSSYSA-N"

0

"www.enaminestore.com/catalog/EN300-71973"

6,140

plus

1,973

"74B2424CAD0E4747_E435CD5DDBFE7329_6038_DP"

"74B2424CAD0E4747"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=N[N](C(=C3)C(O)=O)C4=CC=CC=C4)=O"

"C21H19N3O5"

393.3982

6

2

6

102.68

0.1905

576.6639

0.6665

0.6667

1 1

7

29

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C21H19N3O5/c25-19(22-13-14-6-4-5-9-16(14)21-28-10-11-29-21)17-12-18(20(26)27)24(23-17)15-7-2-1-3-8-15/h1-9,12,21H,10-11,13H2,(H,22,25)(H,26,27)"

"InChIKey=NEAOBJICXJMSHZ-UHFFFAOYSA-N"

"74B2424CAD0E4747"

0

4

0

""

"0 0 0 0 0 0"

0.206

2.887

57

"acetal_both_in_ring 30 unfavorable_heavy_atom_count 26.6667"

"49B5EE913BC13016"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[C:34]3=[CH:35][C:36](=[N:37][N:38]3[C:39]4=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]4)[C:45](=[O:46])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:45]([C:36]3=[N:37][N:38]([C:34](=[CH:35]3)[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[C:39]4=[CH:40][CH:41]=[CH:42][CH:43]=[CH:44]4)=[O:46]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H16N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,18,19)<>C25H27N3O5/c1-25(2,3)33-23(30)21-15-20(27-28(21)18-10-5-4-6-11-18)22(29)26-16-17-9-7-8-12-19(17)24-31-13-14-32-24/h4-12,15,24H,13-14,16H2,1-3H3,(H,26,29)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-QREINCAOUANJDX-UHFFFAOYSA-N--YPWVWTMDQNGHHM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-USXDCBKJGY-YPWVWTMDQN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GHRUGKIMHSCLSIZOR-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"CF718A583D06DEBE"

"CC(C)(C)OC(=O)C1=CC(=N[N]1C2=CC=CC=C2)C(=O)O"

ENAMINE2019Q4

"EN300-68791"

"InChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,18,19)"

"InChIKey=QREINCAOUANJDX-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68791"

6,140

plus

1,980

"074030EDC0FCC829_D8C45B2766B145B2_6038_DP"

"074030EDC0FCC829"

"N(CC1=C(C=CC=C1)C2OCCO2)C(COC3CCCNC3)=O"

"C17H24N2O4"

320.3876

6

2

5

68.82

0.5882

373.6049

0.8098

1

1 0

6

23

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O4/c20-16(12-23-14-5-3-7-18-11-14)19-10-13-4-1-2-6-15(13)17-21-8-9-22-17/h1-2,4,6,14,17-18H,3,5,7-12H2,(H,19,20)"

"InChIKey=DZCGJFNSWMQOPZ-UHFFFAOYSA-N"

"074030EDC0FCC829"

0

4

0

""

"0 0 0 0 0 0"

0.607

1.212

30

"acetal_both_in_ring 30"

"1D562AB46874A229"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH:38]([CH2:39]3)[O:40][CH2:41][C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][O:40][CH:38]3[CH2:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO5/c1-12(2,3)18-11(16)13-6-4-5-9(7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O6/c1-22(2,3)30-21(26)24-10-6-8-17(14-24)29-15-19(25)23-13-16-7-4-5-9-18(16)20-27-11-12-28-20/h4-5,7,9,17,20H,6,8,10-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YYLYNLCAWXUCDY-UHFFFAOYSA-N--VWSJIYRFFHMNOS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RMVOECFHED-VWSJIYRFFH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JFNCCHNGGLUGSKBZN-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"F3801C228049E825"

"CC(C)(C)OC(=O)N1CCCC(C1)OCC(=O)O"

ENAMINE2019Q4

"EN300-61329"

"InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-5-9(7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)"

"InChIKey=YYLYNLCAWXUCDY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-61329"

6,140

plus

1,996

"EBEDB2EA0DCAB011_3BB61C0951A9AB9B_6038_DP"

"EBEDB2EA0DCAB011"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCNCC3)C)=O"

"C17H24N2O3"

304.3882

4

2

4

59.59

0.5882

376.1003

0.8705

1

1 0

5

22

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-17(6-8-18-9-7-17)16(20)19-12-13-4-2-3-5-14(13)15-21-10-11-22-15/h2-5,15,18H,6-12H2,1H3,(H,19,20)"

"InChIKey=SPRGSXLMLILQNW-UHFFFAOYSA-N"

"EBEDB2EA0DCAB011"

0

3

0

""

"0 0 0 0 0 0"

0.989

2.283

30

"acetal_both_in_ring 30"

"ECFAB13E9664DE66"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C:37]([CH3:38])([CH2:39][CH2:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40][CH2:39]3)[CH3:38])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-21(2,3)29-20(26)24-11-9-22(4,10-12-24)19(25)23-15-16-7-5-6-8-17(16)18-27-13-14-28-18/h5-8,18H,9-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-OKBNEDPOUYRYNP-UHFFFAOYSA-N--DGGYIIBHPNGMEU-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RUSFNNXSIS-DGGYIIBHPN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WSTIEAOZMVAFLLQHT-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"10F25B0CB751060C"

"CC(C)(C)OC(=O)N1CCC(C)(CC1)C(=O)O"

ENAMINE2019Q4

"EN300-68586"

"InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=OKBNEDPOUYRYNP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68586"

6,140

plus

2,111

"6C452A8802330D9D_6C27FEB08663E435_6038_DP"

"6C452A8802330D9D"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCCNC3)C)=O"

"C17H24N2O3"

304.3882

4

2

4

59.59

0.5882

384.1003

0.8705

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-17(7-4-8-18-12-17)16(20)19-11-13-5-2-3-6-14(13)15-21-9-10-22-15/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)"

"InChIKey=UUKXXNPVYPKEEF-UHFFFAOYSA-N"

"6C452A8802330D9D"

0

3

0

""

"0 0 0 0 0 0"

0.989

2.283

30

"acetal_both_in_ring 30"

"84736D362F725AB3"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][C:38]([CH3:39])([CH2:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:38]3([CH2:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40]3)[CH3:39])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-11(2,3)17-10(16)13-7-5-6-12(4,8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-21(2,3)29-20(26)24-11-7-10-22(4,15-24)19(25)23-14-16-8-5-6-9-17(16)18-27-12-13-28-18/h5-6,8-9,18H,7,10-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LNQIKLOOSITZGB-UHFFFAOYSA-N--GOTNLYZUFNBWPS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IULIZYODOR-GOTNLYZUFN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IWGLGMLOSIJUHGNTK-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4763B9B5609B49A2"

"CC(C)(C)OC(=O)N1CCCC(C)(C1)C(=O)O"

ENAMINE2019Q4

"EN300-68602"

"InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-6-12(4,8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=LNQIKLOOSITZGB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68602"

6,140

plus

2,112

"65DF44C418D6CA7C_06559906873CAADD_6038_DP"

"65DF44C418D6CA7C"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CC)CCNC3)=O"

"C17H24N2O3"

304.3882

5

2

4

59.59

0.5882

384.1003

0.8558

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-2-17(7-8-18-12-17)16(20)19-11-13-5-3-4-6-14(13)15-21-9-10-22-15/h3-6,15,18H,2,7-12H2,1H3,(H,19,20)"

"InChIKey=DWODPKOHMGTWKW-UHFFFAOYSA-N"

"65DF44C418D6CA7C"

0

3

0

""

"0 0 0 0 0 0"

1.2

2.283

30

"acetal_both_in_ring 30"

"5D18E927053A4C62"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH2:28][C:29]3([CH2:30][CH2:31][N:32]([CH2:33]3)[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:29]3([CH2:28][CH3:27])[CH2:30][CH2:31][N:32]([CH2:33]3)[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-5-22(10-11-24(15-22)20(26)29-21(2,3)4)19(25)23-14-16-8-6-7-9-17(16)18-27-12-13-28-18/h6-9,18H,5,10-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-PZMPMVBJNRCKRV-UHFFFAOYSA-N--QEJSCZXUNRUREB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NYRNTEOBNU-QEJSCZXUNR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OBOXIQHMABFLOHRWF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"2D11DE0361C4074A"

"CCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-68609"

"InChI=1S/C12H21NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=PZMPMVBJNRCKRV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-68609"

6,140

plus

2,113

"1B519F28943D5948_8A5125A0E5EC3DBC_6038_DP"

"1B519F28943D5948"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]4C[C@H]3C[C@H]3N4)=O"

"C16H20N2O3"

288.3456

4

2

4

59.59

0.5625

396.9833

0.8653

1

1 0

5

21

"3 3 0 0 0 0"

3

4

1

3

"InChI=1S/C16H20N2O3/c19-15(14-8-11-7-13(11)18-14)17-9-10-3-1-2-4-12(10)16-20-5-6-21-16/h1-4,11,13-14,16,18H,5-9H2,(H,17,19)/t11-,13-,14+/m1/s1"

"InChIKey=KOUOTTMBPMOQLV-BNOWGMLFSA-N"

"1B519F28943D5948"

0

2

0

""

"0 0 0 0 0 0"

0.922

1.297

30

"acetal_both_in_ring 30"

"B59883EF267B7EFB"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[C@@H:35]3[CH2:37][C@@H:38]3[CH2:40][C@H:41]4[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C@@H:41]4[CH2:40][C@H:38]3[CH2:37][C@H:35]3[N:34]4[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m1/s1<>C21H28N2O5/c1-21(2,3)28-20(25)23-16-10-14(16)11-17(23)18(24)22-12-13-6-4-5-7-15(13)19-26-8-9-27-19/h4-7,14,16-17,19H,8-12H2,1-3H3,(H,22,24)/t14-,16-,17+/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-VXIIZQXOIDYWBS-PRJMDXOYSA-N--VQXCURFTMSTNAC-OIISXLGYSA-N"

"Short-RInChIKey=SA-FUHFF-RWOWWDVZUG-VQXCURFTMS-UHFFFADPSC-NKSDU-NBBXB-NUHFF-ZZZ"

"Web-RInChIKey=IBWLFCGCRYIIAYZUE-NUVFNXMPYQUIJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A11562A50314902B"

"CC(C)(C)OC(=O)N2[C@@H]1C[C@@H]1C[C@H]2C(=O)O"

ENAMINE2019Q4

"EN300-29937"

"InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m1/s1"

"InChIKey=VXIIZQXOIDYWBS-PRJMDXOYSA-N"

0

"www.enaminestore.com/catalog/EN300-29937"

6,140

plus

2,224

"38FA36F09FA02F30_5795CF5D1473F032_6038_DP"

"38FA36F09FA02F30"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C34CC(CN3)C4)=O"

"C16H20N2O3"

288.3456

4

2

4

59.59

0.5625

402.3263

0.855

1

1 0

5

21

"0 0 0 0 0 0"

3

5

4

1

4

"InChI=1S/C16H20N2O3/c19-15(16-7-11(8-16)9-18-16)17-10-12-3-1-2-4-13(12)14-20-5-6-21-14/h1-4,11,14,18H,5-10H2,(H,17,19)"

"InChIKey=DSQJBPKPQYFLBD-UHFFFAOYSA-N"

"38FA36F09FA02F30"

0

2

0

""

"0 0 0 0 0 0"

0.572

1.189

30

"acetal_both_in_ring 30"

"7059B3B26637B87F"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]4[CH2:37][C:38]3([CH2:39]4)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:38]34[CH2:37][CH:36]([CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]4)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H17NO4/c1-10(2,3)16-9(15)12-6-7-4-11(12,5-7)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)<>C21H28N2O5/c1-20(2,3)28-19(25)23-13-14-10-21(23,11-14)18(24)22-12-15-6-4-5-7-16(15)17-26-8-9-27-17/h4-7,14,17H,8-13H2,1-3H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZCFGFDBKCBPYHR-UHFFFAOYSA-N--IXAJKJKSAVOBBP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BOTVXQMIBO-IXAJKJKSAV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZSJWDCPTWMQIIDAKA-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7CD18858F28B5DA5"

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

ENAMINE2019Q4

"EN300-27230"

"InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-6-7-4-11(12,5-7)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)"

"InChIKey=ZCFGFDBKCBPYHR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-27230"

6,140

plus

2,414

"29F8A89F63088D7B_07A1C4CC92ECA799_6038_DP"

"29F8A89F63088D7B"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC3CCNCC3)=O"

"C17H24N2O3"

304.3882

5

2

4

59.59

0.5882

351.8132

0.8548

1

1 0

5

22

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c20-16(11-13-5-7-18-8-6-13)19-12-14-3-1-2-4-15(14)17-21-9-10-22-17/h1-4,13,17-18H,5-12H2,(H,19,20)"

"InChIKey=KTEBPMYSFQVRSU-UHFFFAOYSA-N"

"29F8A89F63088D7B"

0

3

0

""

"0 0 0 0 0 0"

1.15

1.636

30

"acetal_both_in_ring 30"

"54D7A61A1E41C911"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][C:39](=[O:40])O)[CH2:42][CH2:43]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([CH2:38][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:43][CH2:42]3)=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O5/c1-22(2,3)29-21(26)24-10-8-16(9-11-24)14-19(25)23-15-17-6-4-5-7-18(17)20-27-12-13-28-20/h4-7,16,20H,8-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZXFLMSIMHISJFV-UHFFFAOYSA-N--ZCCNKQKZLBBJLR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WLKFFUCEIS-ZCCNKQKZLB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JQZQMKJWHVTLSWOGJ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"2CE583C974140A0E"

"CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1"

ENAMINE2019Q4

"EN300-51936"

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

"InChIKey=ZXFLMSIMHISJFV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-51936"

6,140

plus

2,429

"50AF8C4B8DB06878_66EE5D1B45116DA9_6038_DP"

"50AF8C4B8DB06878"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CNCCOC)=O"

"C15H22N2O4"

294.3498

8

2

5

68.82

0.5333

308.0487

0.6588

1

1 0

6

21

"0 0 0 0 0 0"

2

1

"InChI=1S/C15H22N2O4/c1-19-7-6-16-11-14(18)17-10-12-4-2-3-5-13(12)15-20-8-9-21-15/h2-5,15-16H,6-11H2,1H3,(H,17,18)"

"InChIKey=CHHJSWKKKNHFCI-UHFFFAOYSA-N"

"50AF8C4B8DB06878"

0

3

0

""

"0 0 0 0 0 0"

0.064

0.64

30

"acetal_both_in_ring 30"

"587EDFB25491F9A0"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][O:28][CH2:29][CH2:30][N:31]([CH2:32][C:33](=[O:34])O)[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:33]([CH2:32][N:31]([CH2:30][CH2:29][O:28][CH3:27])[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])=[O: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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H19NO5/c1-10(2,3)16-9(14)11(5-6-15-4)7-8(12)13/h5-7H2,1-4H3,(H,12,13)<>C20H30N2O6/c1-20(2,3)28-19(24)22(9-10-25-4)14-17(23)21-13-15-7-5-6-8-16(15)18-26-11-12-27-18/h5-8,18H,9-14H2,1-4H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-DZQSFFPNXSRALH-UHFFFAOYSA-N--ONUMVTMUPYKGGP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MCJQCTKUFK-ONUMVTMUPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XJAOYFZBTDZONAIOV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4DAA1A1EA3E9C03E"

"COCCN(CC(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-77561"

"InChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11(5-6-15-4)7-8(12)13/h5-7H2,1-4H3,(H,12,13)"

"InChIKey=DZQSFFPNXSRALH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-77561"

6,140

plus

2,510

"BD657CC08651CF42_64B2BF7FBF55DA8F_6038_DP"

"BD657CC08651CF42"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]3COCCN3)=O"

"C15H20N2O4"

292.334

4

2

5

68.82

0.5333

346.5653

0.8316

1

1 0

6

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(13-10-19-6-5-16-13)17-9-11-3-1-2-4-12(11)15-20-7-8-21-15/h1-4,13,15-16H,5-10H2,(H,17,18)/t13-/m0/s1"

"InChIKey=YXUCIABGYIRTNK-ZDUSSCGKSA-N"

"BD657CC08651CF42"

0

3

0

""

"0 0 0 0 0 0"

-0.043

0.312

30

"acetal_both_in_ring 30"

"AE26F6C6611CBF4A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][CH2:38][C@H:39]3[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C@@H:39]3[CH2:38][O:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1<>C20H28N2O6/c1-20(2,3)28-19(24)22-8-9-25-13-16(22)17(23)21-12-14-6-4-5-7-15(14)18-26-10-11-27-18/h4-7,16,18H,8-13H2,1-3H3,(H,21,23)/t16-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KVXXEKIGMOEPSA-ZETCQYMHSA-N--ABMCXNDAGSDWNC-INIZCTEOSA-N"

"Short-RInChIKey=SA-FUHFF-UQOVKYVYQP-ABMCXNDAGS-UHFFFADPSC-NYAUV-NMCQX-NUHFF-ZZZ"

"Web-RInChIKey=YQRKXRWPALZGGWURW-NLMGPJHSFZDQOSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4FF6F87A59AD7718"

"CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O"

ENAMINE2019Q4

"EN300-89592"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1"

"InChIKey=KVXXEKIGMOEPSA-ZETCQYMHSA-N"

0

"www.enaminestore.com/catalog/EN300-89592"

6,140

plus

2,589

"719E5C798BA2A023_9F713DD924916D27_6038_DP"

"719E5C798BA2A023"

"N(CC1=C(C=CC=C1)C2OCCO2)C(COC3CCNCC3)=O"

"C17H24N2O4"

320.3876

6

2

5

68.82

0.5882

367.6049

0.8098

1

1 0

6

23

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O4/c20-16(12-23-14-5-7-18-8-6-14)19-11-13-3-1-2-4-15(13)17-21-9-10-22-17/h1-4,14,17-18H,5-12H2,(H,19,20)"

"InChIKey=YHMGSLWHJGPAAC-UHFFFAOYSA-N"

"719E5C798BA2A023"

0

4

0

""

"0 0 0 0 0 0"

0.607

1.212

30

"acetal_both_in_ring 30"

"BF0665B5A6B9DEEB"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[O:40][CH2:41][C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][O:40][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO5/c1-12(2,3)18-11(16)13-6-4-9(5-7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O6/c1-22(2,3)30-21(26)24-10-8-17(9-11-24)29-15-19(25)23-14-16-6-4-5-7-18(16)20-27-12-13-28-20/h4-7,17,20H,8-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YHUAHIMRWSVXCN-UHFFFAOYSA-N--STPANGHZWBRVIE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-COKHUGNIEC-STPANGHZWB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CHSOHEDXXJKSFCIVU-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"B4357ADCC269C0B0"

"CC(C)(C)OC(=O)N1CCC(CC1)OCC(=O)O"

ENAMINE2019Q4

"EN300-45232"

"InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-9(5-7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)"

"InChIKey=YHUAHIMRWSVXCN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-45232"

6,140

plus

2,655

"A4A0F1B3AD1F8A60_F81823816E86A01F_6038_DP"

"A4A0F1B3AD1F8A60"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCOC)CCNC3)=O"

"C18H26N2O4"

334.4144

7

2

5

68.82

0.6111

413.8229

0.763

1

1 0

6

24

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C18H26N2O4/c1-22-9-7-18(6-8-19-13-18)17(21)20-12-14-4-2-3-5-15(14)16-23-10-11-24-16/h2-5,16,19H,6-13H2,1H3,(H,20,21)"

"InChIKey=BNVDSAPNPABHQI-UHFFFAOYSA-N"

"A4A0F1B3AD1F8A60"

0

4

0

""

"0 0 0 0 0 0"

0.376

1.763

30

"acetal_both_in_ring 30"

"4533BAAF29CE8DF4"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][O:28][CH2:29][CH2:30][C:31]3([CH2:32][CH2:33][N:34]([CH2:35]3)[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C:31]3([CH2:30][CH2:29][O:28][CH3:27])[CH2:32][CH2:33][N:34]([CH2:35]3)[C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H23NO5/c1-12(2,3)19-11(17)14-7-5-13(9-14,10(15)16)6-8-18-4/h5-9H2,1-4H3,(H,15,16)<>C23H34N2O6/c1-22(2,3)31-21(27)25-11-9-23(16-25,10-12-28-4)20(26)24-15-17-7-5-6-8-18(17)19-29-13-14-30-19/h5-8,19H,9-16H2,1-4H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-DYIZKQLXHNPXOR-UHFFFAOYSA-N--QMGPTYGJYXXEAD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LCQQYQKAPB-QMGPTYGJYX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YVUYIIUKAQYUGFOSO-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"D35C6484887E0D88"

"COCCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-101809"

"InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-5-13(9-14,10(15)16)6-8-18-4/h5-9H2,1-4H3,(H,15,16)"

"InChIKey=DYIZKQLXHNPXOR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-101809"

6,140

plus

2,679

"85FEDA0359736B04_0F1A73C4EDF8E620_6038_DP"

"85FEDA0359736B04"

"N(CC1=C(C=CC=C1)C2OCCO2)C(COC3CNC3)=O"

"C15H20N2O4"

292.334

6

2

5

68.82

0.5333

342.5653

0.7825

1

1 0

6

21

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(10-21-12-8-16-9-12)17-7-11-3-1-2-4-13(11)15-19-5-6-20-15/h1-4,12,15-16H,5-10H2,(H,17,18)"

"InChIKey=CEEBABAOBJJCJE-UHFFFAOYSA-N"

"85FEDA0359736B04"

0

3

0

""

"0 0 0 0 0 0"

-0.109

0.312

30

"acetal_both_in_ring 30"

"A6A551352400509C"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]([CH2:37]3)[O:38][CH2:39][C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][O:38][CH:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:37]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-7(5-11)15-6-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O6/c1-20(2,3)28-19(24)22-11-15(12-22)27-13-17(23)21-10-14-6-4-5-7-16(14)18-25-8-9-26-18/h4-7,15,18H,8-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ASFSRFQPUZSIQT-UHFFFAOYSA-N--MVAPWWUXSTZHRM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NBWKOQIJLG-MVAPWWUXST-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SADSEFNDJBDNFJPBQ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"245E34C10B004BB7"

"CC(C)(C)OC(=O)N1CC(C1)OCC(=O)O"

ENAMINE2019Q4

"EN300-98890"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(5-11)15-6-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=ASFSRFQPUZSIQT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-98890"

6,140

plus

2,684

"90020586FDE98E20_B614709AC925E064_6038_DP"

"90020586FDE98E20"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCC3=CC=CC(=N3)O)=O"

"C18H20N2O4"

328.367

6

2

5

80.68

0.3333

400.48

0.8391

0.5

1 0

6

24

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H20N2O4/c21-16(9-8-14-5-3-7-17(22)20-14)19-12-13-4-1-2-6-15(13)18-23-10-11-24-18/h1-7,18H,8-12H2,(H,19,21)(H,20,22)"

"InChIKey=RRHWUJMURJJHJR-UHFFFAOYSA-N"

"90020586FDE98E20"

0

4

0

""

"0 0 0 0 0 0"

1.825

1.731

30

"acetal_both_in_ring 30"

"F585363802097153"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32]3=[N:33][C:34](=[CH:35][CH:36]=[CH:37]3)[CH2:38][CH2:39][C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][CH2:38][C:34]3=[CH:35][CH:36]=[CH:37][C:32](=[N:33]3)[O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H17NO3/c1-12(2,3)16-10-6-4-5-9(13-10)7-8-11(14)15/h4-6H,7-8H2,1-3H3,(H,14,15)<>C22H28N2O4/c1-22(2,3)28-20-10-6-8-17(24-20)11-12-19(25)23-15-16-7-4-5-9-18(16)21-26-13-14-27-21/h4-10,21H,11-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JFFLRQXJXLZTIB-UHFFFAOYSA-N--YJOHRBNMSYZBAJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LEVRWEOBAI-YJOHRBNMSY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FQLDPTSUIAOFMEPCF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9D50379F2FDD4DF3"

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

ENAMINE2019Q4

"EN300-106749"

"InChI=1S/C12H17NO3/c1-12(2,3)16-10-6-4-5-9(13-10)7-8-11(14)15/h4-6H,7-8H2,1-3H3,(H,14,15)"

"InChIKey=JFFLRQXJXLZTIB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-106749"

6,140

plus

2,793

"B1D255F91F842077_EC81D1A513F4A82C_6038_DP"

"B1D255F91F842077"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(C3CCCNC3)(C)C)=O"

"C19H28N2O3"

332.4418

5

2

4

59.59

0.6316

420.835

0.8555

1

1 0

5

24

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C19H28N2O3/c1-19(2,15-7-5-9-20-13-15)18(22)21-12-14-6-3-4-8-16(14)17-23-10-11-24-17/h3-4,6,8,15,17,20H,5,7,9-13H2,1-2H3,(H,21,22)"

"InChIKey=GXXBQWDNNLEWNM-UHFFFAOYSA-N"

"B1D255F91F842077"

0

4

0

""

"0 0 0 0 0 0"

1.644

3.002

30

"acetal_both_in_ring 30"

"74DAD9EF7EBDAE6A"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH:38]([CH2:39]3)[C:40]([CH3:41])([CH3:42])[C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C:40]([CH:38]3[CH2:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)([CH3:41])[CH3:42])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H25NO4/c1-13(2,3)19-12(18)15-8-6-7-10(9-15)14(4,5)11(16)17/h10H,6-9H2,1-5H3,(H,16,17)<>C24H36N2O5/c1-23(2,3)31-22(28)26-12-8-10-18(16-26)24(4,5)21(27)25-15-17-9-6-7-11-19(17)20-29-13-14-30-20/h6-7,9,11,18,20H,8,10,12-16H2,1-5H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LKRVASLNAPOKQB-UHFFFAOYSA-N--OKBJFAIEMRIHOC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LNNMOTZBTN-OKBJFAIEMR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GDAJWUNEZSMWPUHLV-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"C7C596A0F50C05BB"

"CC(C)(C)OC(=O)N1CCCC(C1)C(C)(C)C(=O)O"

ENAMINE2019Q4

"EN300-123903"

"InChI=1S/C14H25NO4/c1-13(2,3)19-12(18)15-8-6-7-10(9-15)14(4,5)11(16)17/h10H,6-9H2,1-5H3,(H,16,17)"

"InChIKey=LKRVASLNAPOKQB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-123903"

6,140

plus

2,838

"7A875859246DF3B4_8EDF6A64E7DCCE6F_6038_DP"

"7A875859246DF3B4"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC=CC(=C3)C(O)=O)=O"

"C18H17NO5"

327.336

5

2

5

84.86

0.2222

448.6901

0.8728

1

0 1

6

24

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H17NO5/c20-16(12-5-3-6-13(10-12)17(21)22)19-11-14-4-1-2-7-15(14)18-23-8-9-24-18/h1-7,10,18H,8-9,11H2,(H,19,20)(H,21,22)"

"InChIKey=RSLAIVJUWIJHOB-UHFFFAOYSA-N"

"7A875859246DF3B4"

0

4

0

""

"0 0 0 0 0 0"

2.3

2.465

30

"acetal_both_in_ring 30"

"59C4C6F094EA8FA6"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[C:34]3=[CH:35][C:36](=[CH:37][CH:38]=[CH:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:36]3=[CH:37][CH:38]=[CH:39][C:34](=[CH:35]3)[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)<>C22H25NO5/c1-22(2,3)28-20(25)16-9-6-8-15(13-16)19(24)23-14-17-7-4-5-10-18(17)21-26-11-12-27-21/h4-10,13,21H,11-12,14H2,1-3H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-OFILKMBFUQQLSU-UHFFFAOYSA-N--YCIHLKRIELWDSJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CGIFRFFUTF-YCIHLKRIEL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QIJUKAQWMMDYPGOEN-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A59B2D61012463F8"

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

ENAMINE2019Q4

"EN300-124636"

"InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)"

"InChIKey=OFILKMBFUQQLSU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-124636"

6,140

plus

2,842

"987A64D259C89FF4_2C657F3B6F365A52_6038_DP"

"987A64D259C89FF4"

"N(CC1=C(C=CC=C1)C2OCCO2)C(COCC3CCCNC3)=O"

"C18H26N2O4"

334.4144

7

2

5

68.82

0.6111

387.2151

0.7757

1

1 0

6

24

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C18H26N2O4/c21-17(13-22-12-14-4-3-7-19-10-14)20-11-15-5-1-2-6-16(15)18-23-8-9-24-18/h1-2,5-6,14,18-19H,3-4,7-13H2,(H,20,21)"

"InChIKey=MZPISSLLHNBAQW-UHFFFAOYSA-N"

"987A64D259C89FF4"

0

4

0

""

"0 0 0 0 0 0"

0.802

1.428

30

"acetal_both_in_ring 30"

"AB34515CC9CE74DA"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH:38]([CH2:39][O:40][CH2:41][C:42](=[O:43])O)[CH2:45]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][O:40][CH2:39][CH:38]3[CH2:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:45]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H23NO5/c1-13(2,3)19-12(17)14-6-4-5-10(7-14)8-18-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)<>C23H34N2O6/c1-23(2,3)31-22(27)25-10-6-7-17(14-25)15-28-16-20(26)24-13-18-8-4-5-9-19(18)21-29-11-12-30-21/h4-5,8-9,17,21H,6-7,10-16H2,1-3H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-GLJFUACWSFBDNA-UHFFFAOYSA-N--SPFZXDABCZKICO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-PRCMMISGJO-SPFZXDABCZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WERCTSMSKRBOSAXND-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"0721383E89CEF7C5"

"CC(C)(C)OC(=O)N1CCCC(COCC(=O)O)C1"

ENAMINE2019Q4

"EN300-125720"

"InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-6-4-5-10(7-14)8-18-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)"

"InChIKey=GLJFUACWSFBDNA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-125720"

6,140

plus

2,848

"4993D1C40D01B7F5_999A221066A1BC68_6038_DP"

"4993D1C40D01B7F5"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CC)CCCN3)=O"

"C17H24N2O3"

304.3882

5

2

4

59.59

0.5882

384.1003

0.8582

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-2-17(8-5-9-19-17)16(20)18-12-13-6-3-4-7-14(13)15-21-10-11-22-15/h3-4,6-7,15,19H,2,5,8-12H2,1H3,(H,18,20)"

"InChIKey=FZZMKIILMJJLTD-UHFFFAOYSA-N"

"4993D1C40D01B7F5"

0

3

0

""

"0 0 0 0 0 0"

1.331

2.164

30

"acetal_both_in_ring 30"

"D9CE0EBDFF9B95FB"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH2:28][C:29]3([CH2:30][CH2:31][CH2:32][N:33]3[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:29]3([CH2:28][CH3:27])[CH2:30][CH2:31][CH2:32][N:33]3[C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-5-12(9(14)15)7-6-8-13(12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-5-22(11-8-12-24(22)20(26)29-21(2,3)4)19(25)23-15-16-9-6-7-10-17(16)18-27-13-14-28-18/h6-7,9-10,18H,5,8,11-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KMOZPCFILJMJNU-UHFFFAOYSA-N--OWWILPXVZAGZPR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KNEHSVRRGB-OWWILPXVZA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SYJQDXNFILGDCXPLU-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"B2DE6515805911FF"

"CCC1(CCCN1C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-124882"

"InChI=1S/C12H21NO4/c1-5-12(9(14)15)7-6-8-13(12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=KMOZPCFILJMJNU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-124882"

6,140

plus

2,849

"FE9115F095C28736_A59F8734D4D983E2_6038_DP"

"FE9115F095C28736"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CCCN3)=O"

"C15H20N2O3"

276.3346

4

2

4

59.59

0.5333

331.0803

0.8574

1

1 0

5

20

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c18-14(13-6-3-7-16-13)17-10-11-4-1-2-5-12(11)15-19-8-9-20-15/h1-2,4-5,13,15-16H,3,6-10H2,(H,17,18)"

"InChIKey=WTIDLIDUBAFHEG-UHFFFAOYSA-N"

"FE9115F095C28736"

0

2

0

""

"0 0 0 0 0 0"

0.863

1.319

30

"acetal_both_in_ring 30"

"F2E8C3B91CBCE516"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH:38]3[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([CH:38]3[CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)<>C20H28N2O5/c1-20(2,3)27-19(24)22-10-6-9-16(22)17(23)21-13-14-7-4-5-8-15(14)18-25-11-12-26-18/h4-5,7-8,16,18H,6,9-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZQEBQGAAWMOMAI-UHFFFAOYSA-N--HCEXRLUATIIHRW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-POXBLICRBA-HCEXRLUATI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NZBYDQXECMUTSIMVF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"8EDBC03132212E75"

"CC(C)(C)OC(=O)N1CCCC1C(=O)O"

ENAMINE2019Q4

"EN300-18190"

"InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)"

"InChIKey=ZQEBQGAAWMOMAI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-18190"

6,140

plus

2,850

"A1129387ACCF2276_3554AFEF88CF0BB9_6038_DP"

"A1129387ACCF2276"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCC3CCNCC3)=O"

"C18H26N2O3"

318.415

6

2

4

59.59

0.6111

365.2782

0.8302

1

1 0

5

23

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C18H26N2O3/c21-17(6-5-14-7-9-19-10-8-14)20-13-15-3-1-2-4-16(15)18-22-11-12-23-18/h1-4,14,18-19H,5-13H2,(H,20,21)"

"InChIKey=VTHKIKLGAYBXOA-UHFFFAOYSA-N"

"A1129387ACCF2276"

0

3

0

""

"0 0 0 0 0 0"

1.508

2.086

30

"acetal_both_in_ring 30"

"F2D4D33E652D46BE"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39][C:40](=[O:41])O)[CH2:43][CH2:44]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][CH2:38][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:44][CH2:43]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H23NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)<>C23H34N2O5/c1-23(2,3)30-22(27)25-12-10-17(11-13-25)8-9-20(26)24-16-18-6-4-5-7-19(18)21-28-14-15-29-21/h4-7,17,21H,8-16H2,1-3H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-XWZDPNBLQJCKNC-UHFFFAOYSA-N--ZHSOVILQUPJHAK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HIZBSFNVRU-ZHSOVILQUP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HZCZQCMJCABIIPGAG-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"1E10E8EA6E37A62E"

"CC(C)(C)OC(=O)N1CCC(CCC(=O)O)CC1"

ENAMINE2019Q4

"EN300-61317"

"InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)"

"InChIKey=XWZDPNBLQJCKNC-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-61317"

6,140

plus

2,867

"45CE937B21BEF006_DD6A3188DE39E2E8_6038_DP"

"45CE937B21BEF006"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC=C(C(O)=O)C=C3)=O"

"C18H17NO5"

327.336

5

2

5

84.86

0.2222

440.6901

0.8728

1

0 1

6

24

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H17NO5/c20-16(12-5-7-13(8-6-12)17(21)22)19-11-14-3-1-2-4-15(14)18-23-9-10-24-18/h1-8,18H,9-11H2,(H,19,20)(H,21,22)"

"InChIKey=TXZKOBUYJJXYJY-UHFFFAOYSA-N"

"45CE937B21BEF006"

0

4

0

""

"0 0 0 0 0 0"

2.3

2.465

30

"acetal_both_in_ring 30"

"DB9DE577C7523992"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[C:34]3=[CH:35][CH:36]=[C:37]([CH:38]=[CH:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:37]3=[CH:36][CH:35]=[C:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH:39]=[CH:38]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)<>C22H25NO5/c1-22(2,3)28-20(25)16-10-8-15(9-11-16)19(24)23-14-17-6-4-5-7-18(17)21-26-12-13-27-21/h4-11,21H,12-14H2,1-3H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ILBDCOLCHNVWNS-UHFFFAOYSA-N--XZJVEWPILWTXPH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HHQIWBMYQP-XZJVEWPILW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VIHKFIDOUQZIDSLEC-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"F62E768D38C14F7F"

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

ENAMINE2019Q4

"EN300-124635"

"InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)"

"InChIKey=ILBDCOLCHNVWNS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-124635"

6,140

plus

2,888

"A59C62AF4423E004_098C9E5C8816EBFA_6038_DP"

"A59C62AF4423E004"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CNNC(C3)=O)=O"

"C15H19N3O4"

305.3328

4

3

5

88.69

0.4667

411.5917

0.7386

1

1 0

7

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C15H19N3O4/c19-13-7-11(9-17-18-13)14(20)16-8-10-3-1-2-4-12(10)15-21-5-6-22-15/h1-4,11,15,17H,5-9H2,(H,16,20)(H,18,19)"

"InChIKey=FHXVZASAKYLHJA-UHFFFAOYSA-N"

"A59C62AF4423E004"

0

4

0

""

"0 0 0 0 0 0"

-0.007

-0.208

50

"hydrazide_cyclic 20 acetal_both_in_ring 30"

"237A279016B2F5AE"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]([CH2:37][C:38](=[O:39])[NH:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([CH:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[NH:40][C:38]([CH2:37]3)=[O:39])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H16N2O5/c1-10(2,3)17-9(16)12-5-6(8(14)15)4-7(13)11-12/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)<>C20H27N3O6/c1-20(2,3)29-19(26)23-12-14(10-16(24)22-23)17(25)21-11-13-6-4-5-7-15(13)18-27-8-9-28-18/h4-7,14,18H,8-12H2,1-3H3,(H,21,25)(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LNQFXNNGMAYOBL-UHFFFAOYSA-N--MUQDOSANNNSHKV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ANWDWNSCCH-MUQDOSANNN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XAAJWQGAPJTPCHDPI-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"22C8D9596EEE466D"

"CC(C)(C)OC(=O)N1CC(CC(=O)N1)C(=O)O"

ENAMINE2019Q4

"EN300-123578"

"InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-5-6(8(14)15)4-7(13)11-12/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)"

"InChIKey=LNQFXNNGMAYOBL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-123578"

6,140

plus

2,906

"7D593A28245B9A6A_192F1E21BE238AFF_6038_DP"

"7D593A28245B9A6A"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCOC3CCNCC3)=O"

"C18H26N2O4"

334.4144

7

2

5

68.82

0.6111

381.2151

0.7747

1

1 0

6

24

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C18H26N2O4/c21-17(7-10-22-15-5-8-19-9-6-15)20-13-14-3-1-2-4-16(14)18-23-11-12-24-18/h1-4,15,18-19H,5-13H2,(H,20,21)"

"InChIKey=GINQTSZJYRNPNJ-UHFFFAOYSA-N"

"7D593A28245B9A6A"

0

4

0

""

"0 0 0 0 0 0"

0.765

1.913

30

"acetal_both_in_ring 30"

"CCC47A2333C1D922"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[O:40][CH2:41][CH2:42][C:43](=[O:44])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([CH2:42][CH2:41][O:40][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H23NO5/c1-13(2,3)19-12(17)14-7-4-10(5-8-14)18-9-6-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)<>C23H34N2O6/c1-23(2,3)31-22(27)25-11-8-18(9-12-25)28-13-10-20(26)24-16-17-6-4-5-7-19(17)21-29-14-15-30-21/h4-7,18,21H,8-16H2,1-3H3,(H,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YMGADXXOTWPYBL-UHFFFAOYSA-N--NTJRRCOGKYWQOZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SHSMRONQGK-NTJRRCOGKY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BNKFLQZQOBJIPLVEX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"326B592458DB2768"

"CC(C)(C)OC(=O)N1CCC(CC1)OCCC(=O)O"

ENAMINE2019Q4

"EN300-73991"

"InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-4-10(5-8-14)18-9-6-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)"

"InChIKey=YMGADXXOTWPYBL-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-73991"

6,140

plus

2,916

"C0154E5870F613CF_8CE71DBB2AFC0C97_6038_DP"

"C0154E5870F613CF"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CO)=O"

"C12H15NO4"

237.2548

4

2

4

67.79

0.4167

252.8902

0.7838

1

0 0

5

17

"0 0 0 0 0 0"

2

1

"InChI=1S/C12H15NO4/c14-8-11(15)13-7-9-3-1-2-4-10(9)12-16-5-6-17-12/h1-4,12,14H,5-8H2,(H,13,15)"

"InChIKey=YXJHBAGKOPSTBX-UHFFFAOYSA-N"

"C0154E5870F613CF"

0

3

0

""

"0 0 0 0 0 0"

-0.069

0.351

30

"acetal_both_in_ring 30"

"9EA1BCA6C9462FB2"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][CH2:32][C:33](=[O:34])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:33]([CH2:32][O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O: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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)<>C16H23NO4/c1-16(2,3)21-11-14(18)17-10-12-6-4-5-7-13(12)15-19-8-9-20-15/h4-7,15H,8-11H2,1-3H3,(H,17,18)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HQLILHPGWSURBT-UHFFFAOYSA-N--VWFDQVGJVYTJPL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-AAGPJUAEOU-VWFDQVGJVY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BZVGDFXRZSJTRYNKF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A7A35ABECC04A100"

"CC(C)(C)OCC(=O)O"

ENAMINE2019Q4

"EN300-104666"

"InChI=1S/C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)"

"InChIKey=HQLILHPGWSURBT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-104666"

6,140

plus

2,958

"FBFE7A3B99CEBF57_27DA4E5F3E6343AF_6038_DP"

"FBFE7A3B99CEBF57"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC(=NC=C3)O)=O"

"C16H16N2O4"

300.3134

4

2

5

80.68

0.25

373.1573

0.8928

0.5

1 0

6

22

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C16H16N2O4/c19-14-9-11(5-6-17-14)15(20)18-10-12-3-1-2-4-13(12)16-21-7-8-22-16/h1-6,9,16H,7-8,10H2,(H,17,19)(H,18,20)"

"InChIKey=BRIIHNHIJXWCGJ-UHFFFAOYSA-N"

"FBFE7A3B99CEBF57"

0

4

0

""

"0 0 0 0 0 0"

1.755

1.613

30

"acetal_both_in_ring 30"

"8A2689637D37FAB1"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32]3=[N:33][CH:34]=[CH:35][C:36](=[CH:37]3)[C:38](=[O:39])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([C:36]3=[CH:37][C:32](=[N:33][CH:34]=[CH:35]3)[O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H13NO3/c1-10(2,3)14-8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)<>C20H24N2O4/c1-20(2,3)26-17-12-14(8-9-21-17)18(23)22-13-15-6-4-5-7-16(15)19-24-10-11-25-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-UHYLPLBJEKZQHO-UHFFFAOYSA-N--ZNMZYGFAUIMBCB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DPMDVMFIKS-ZNMZYGFAUI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VCYZMNOAPLGDMVUQP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"0C9E095AD89BEE38"

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

ENAMINE2019Q4

"EN300-123882"

"InChI=1S/C10H13NO3/c1-10(2,3)14-8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)"

"InChIKey=UHYLPLBJEKZQHO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-123882"

6,140

plus

3,010

"E0A20FB705554488_8C804E1E5B47BC15_6038_DP"

"E0A20FB705554488"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(O)C3=CC=CC=C3)=O"

"C18H19NO4"

313.3524

5

2

4

67.79

0.2778

377.2179

0.8695

1

0 0

5

23

"1 0 1 0 0 0"

3

2

1

"InChI=1S/C18H19NO4/c20-16(13-6-2-1-3-7-13)17(21)19-12-14-8-4-5-9-15(14)18-22-10-11-23-18/h1-9,16,18,20H,10-12H2,(H,19,21)"

"InChIKey=JRHIIEGKUDVKMK-UHFFFAOYSA-N"

"E0A20FB705554488"

0

4

0

""

"0 0 0 0 0 0"

1.506

2.169

30

"acetal_both_in_ring 30"

"CB99F4EB39641AEF"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][CH:32]([C:33](=[O:34])O)[C:36]3=[CH:37][CH:38]=[CH:39][CH:40]=[CH:41]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:33]([CH:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])[C:36]3=[CH:37][CH:38]=[CH:39][CH:40]=[CH:41]3)=[O: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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H16O3/c1-12(2,3)15-10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)<>C22H27NO4/c1-22(2,3)27-19(16-9-5-4-6-10-16)20(24)23-15-17-11-7-8-12-18(17)21-25-13-14-26-21/h4-12,19,21H,13-15H2,1-3H3,(H,23,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YPCKHPPKPKEHMI-UHFFFAOYSA-N--XVECLVDKYLSMBT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BALNDECNSJ-XVECLVDKYL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NWRWOJDZRCQEPCWBJ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A7C4091BBDBF1182"

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

ENAMINE2019Q4

"EN300-117108"

"InChI=1S/C12H16O3/c1-12(2,3)15-10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)"

"InChIKey=YPCKHPPKPKEHMI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-117108"

6,140

plus

3,034

"91A06247C26F5469_147EB4D5D8C0ECD3_6038_DP"

"91A06247C26F5469"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CC[C@@H]3CCCN3)=O"

"C17H24N2O3"

304.3882

6

2

4

59.59

0.5882

357.8132

0.8287

1

1 0

5

22

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c20-16(8-7-14-5-3-9-18-14)19-12-13-4-1-2-6-15(13)17-21-10-11-22-17/h1-2,4,6,14,17-18H,3,5,7-12H2,(H,19,20)/t14-/m0/s1"

"InChIKey=JMLTVZRHROCUHQ-AWEZNQCLSA-N"

"91A06247C26F5469"

0

3

0

""

"0 0 0 0 0 0"

1.313

1.87

30

"acetal_both_in_ring 30"

"CB9BE686ABBE0BFF"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][C@H:38]3[CH2:40][CH2:41][C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][CH2:40][C@@H:38]3[CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1<>C22H32N2O5/c1-22(2,3)29-21(26)24-12-6-8-17(24)10-11-19(25)23-15-16-7-4-5-9-18(16)20-27-13-14-28-20/h4-5,7,9,17,20H,6,8,10-15H2,1-3H3,(H,23,25)/t17-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-YERVFXLPVTWCHS-VIFPVBQESA-N--MYPBAKJSEOMGCK-KRWDZBQOSA-N"

"Short-RInChIKey=SA-FUHFF-CVKIOCFNLQ-MYPBAKJSEO-UHFFFADPSC-NXISR-NNAMZ-NUHFF-ZZZ"

"Web-RInChIKey=FOXBKAXVEAFPJABKA-NSGLFEOOKNTXHSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"3F3AF3D03E384144"

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

ENAMINE2019Q4

"EN300-119147"

"InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1"

"InChIKey=YERVFXLPVTWCHS-VIFPVBQESA-N"

0

"www.enaminestore.com/catalog/EN300-119147"

6,140

plus

3,098

"9F8F8C44F5EE504F_822C69AA74358222_6038_DP"

"9F8F8C44F5EE504F"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CCC3CCNC3)=O"

"C17H24N2O3"

304.3882

6

2

4

59.59

0.5882

357.8132

0.8257

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c20-16(6-5-13-7-8-18-11-13)19-12-14-3-1-2-4-15(14)17-21-9-10-22-17/h1-4,13,17-18H,5-12H2,(H,19,20)"

"InChIKey=JJWMAHRGQXLIDN-UHFFFAOYSA-N"

"9F8F8C44F5EE504F"

0

3

0

""

"0 0 0 0 0 0"

1.15

1.636

30

"acetal_both_in_ring 30"

"27332620F8FA16D3"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39][C:40](=[O:41])O)[CH2:43]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][CH2:38][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:43]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-12(2,3)17-11(16)13-7-6-9(8-13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O5/c1-22(2,3)29-21(26)24-11-10-16(15-24)8-9-19(25)23-14-17-6-4-5-7-18(17)20-27-12-13-28-20/h4-7,16,20H,8-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-MBHLTXJJVQMUHJ-UHFFFAOYSA-N--CFOLIVCJLICYKN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UMKDJAAIUV-CFOLIVCJLI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QNBQLGIEDVSQDWNGG-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"A9682EAF92CD2FB5"

"CC(C)(C)OC(=O)N1CCC(CCC(=O)O)C1"

ENAMINE2019Q4

"EN300-114316"

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

"InChIKey=MBHLTXJJVQMUHJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-114316"

6,140

plus

3,111

"DED7C05FB709BF7A_BD3FA9472F3F5D70_6038_DP"

"DED7C05FB709BF7A"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C=C3CNC3)=O"

"C15H18N2O3"

274.3188

4

2

4

59.59

0.4

371.3149

0.7593

1

1 0

5

20

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C15H18N2O3/c18-14(7-11-8-16-9-11)17-10-12-3-1-2-4-13(12)15-19-5-6-20-15/h1-4,7,15-16H,5-6,8-10H2,(H,17,18)"

"InChIKey=SDXVSUPPXMUKMU-UHFFFAOYSA-N"

"DED7C05FB709BF7A"

0

2

0

""

"0 1 0 0 0 0"

0.172

0.918

30

"acetal_both_in_ring 30"

"6DC0A3F2C88A6E1F"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][C:36](=[CH:37][C:38](=[O:39])O)[CH2:41]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([CH:37]=[C:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:41]3)=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H15NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h4H,5-6H2,1-3H3,(H,12,13)<>C20H26N2O5/c1-20(2,3)27-19(24)22-12-14(13-22)10-17(23)21-11-15-6-4-5-7-16(15)18-25-8-9-26-18/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-WUQWIJLITMLESN-UHFFFAOYSA-N--IHBFFOAUYBXODK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IUUOLJBXOB-IHBFFOAUYB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SPVVAJGBMYMYSQGAZ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"967BEE42C9C7F0E7"

"CC(C)(C)OC(=O)N1CC(=CC(=O)O)C1"

ENAMINE2019Q4

"EN300-119784"

"InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-5-7(6-11)4-8(12)13/h4H,5-6H2,1-3H3,(H,12,13)"

"InChIKey=WUQWIJLITMLESN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-119784"

6,140

plus

3,120

"512EA8668AD636E6_B1A25FBDB7EC31C9_6038_DP"

"512EA8668AD636E6"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CCCCN3)C)=O"

"C17H24N2O3"

304.3882

4

2

4

59.59

0.5882

384.1003

0.8777

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-17(8-4-5-9-19-17)16(20)18-12-13-6-2-3-7-14(13)15-21-10-11-22-15/h2-3,6-7,15,19H,4-5,8-12H2,1H3,(H,18,20)"

"InChIKey=ZRYCLYVHKDTUJC-UHFFFAOYSA-N"

"512EA8668AD636E6"

0

3

0

""

"0 0 0 0 0 0"

1.331

2.164

30

"acetal_both_in_ring 30"

"35FA5E76B44DE84C"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH2:38][C:39]3([CH3:40])[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:39]3([CH2:38][CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH3:40])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-11(2,3)17-10(16)13-8-6-5-7-12(13,4)9(14)15/h5-8H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-21(2,3)29-20(26)24-12-8-7-11-22(24,4)19(25)23-15-16-9-5-6-10-17(16)18-27-13-14-28-18/h5-6,9-10,18H,7-8,11-15H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-BDAXXVZMKUJADB-UHFFFAOYSA-N--WKQGSEAKKMHONZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GVMCODUQFB-WKQGSEAKKM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MLCIEBYOIGPBLMAOF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9AE618B851149C5E"

"CC(C)(C)OC(=O)N1CCCCC1(C)C(=O)O"

ENAMINE2019Q4

"EN300-129692"

"InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-5-7-12(13,4)9(14)15/h5-8H2,1-4H3,(H,14,15)"

"InChIKey=BDAXXVZMKUJADB-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-129692"

6,140

plus

3,325

"BFE7A62197D2E7DC_A31B4C2348100354_6038_DP"

"BFE7A62197D2E7DC"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(CC(O)=O)(C)C#N)=O"

"C16H18N2O5"

318.3286

6

2

6

108.65

0.4375

493.9442

0.8185

1

0 1

7

23

"1 0 1 0 0 0"

2

1

"InChI=1S/C16H18N2O5/c1-16(10-17,8-13(19)20)15(21)18-9-11-4-2-3-5-12(11)14-22-6-7-23-14/h2-5,14H,6-9H2,1H3,(H,18,21)(H,19,20)"

"InChIKey=WLIFPRTXVYCPGK-UHFFFAOYSA-N"

"BFE7A62197D2E7DC"

0

4

0

""

"0 0 0 0 0 0"

0.901

1.843

30

"acetal_both_in_ring 30"

"3D37868B461A9F87"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[CH2:34][C:35]([CH3:36])([C:37]#[N:38])[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([C:35]([CH2:34][C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])([CH3:36])[C:37]#[N:38])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H15NO4/c1-9(2,3)15-7(12)5-10(4,6-11)8(13)14/h5H2,1-4H3,(H,13,14)<>C20H26N2O5/c1-19(2,3)27-16(23)11-20(4,13-21)18(24)22-12-14-7-5-6-8-15(14)17-25-9-10-26-17/h5-8,17H,9-12H2,1-4H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-MIRBMHHZLRQLQM-UHFFFAOYSA-N--XPZBRBXGFZXVBJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KTSFWSNOKX-XPZBRBXGFZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZHSICFMNLURYLWRWP-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"885F0B26AEE8AEC3"

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

ENAMINE2019Q4

"EN300-127112"

"InChI=1S/C10H15NO4/c1-9(2,3)15-7(12)5-10(4,6-11)8(13)14/h5H2,1-4H3,(H,13,14)"

"InChIKey=MIRBMHHZLRQLQM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-127112"

6,140

plus

3,329

"C20516CB9FDC79AD_3092A34ACB0507B9_6038_DP"

"C20516CB9FDC79AD"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(C)CC(=O)O)=O"

"C15H19NO5"

293.3188

6

2

5

84.86

0.4667

367.0755

0.8109

1

0 1

6

21

"1 0 1 0 0 0"

2

1

"InChI=1S/C15H19NO5/c1-10(8-13(17)18)14(19)16-9-11-4-2-3-5-12(11)15-20-6-7-21-15/h2-5,10,15H,6-9H2,1H3,(H,16,19)(H,17,18)"

"InChIKey=YMVJAMQQYYXMED-UHFFFAOYSA-N"

"C20516CB9FDC79AD"

0

3

0

""

"0 0 0 0 0 0"

0.631

1.184

30

"acetal_both_in_ring 30"

"B9FF4D7F3D7E583E"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]([CH2:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[C:37](=[O:38])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:37]([CH:28]([CH3:27])[CH2:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:38]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H16O4/c1-6(8(11)12)5-7(10)13-9(2,3)4/h6H,5H2,1-4H3,(H,11,12)<>C19H27NO5/c1-13(11-16(21)25-19(2,3)4)17(22)20-12-14-7-5-6-8-15(14)18-23-9-10-24-18/h5-8,13,18H,9-12H2,1-4H3,(H,20,22)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-RSLMNCHJSYDERN-UHFFFAOYSA-N--IIFDQXRZKRIUJY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DGYRCTXQNX-IIFDQXRZKR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=DDLPASVFZDONJMWBK-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"1BD6E44F2DFDAA2E"

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

ENAMINE2019Q4

"EN300-135006"

"InChI=1S/C9H16O4/c1-6(8(11)12)5-7(10)13-9(2,3)4/h6H,5H2,1-4H3,(H,11,12)"

"InChIKey=RSLMNCHJSYDERN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-135006"

6,140

plus

3,340

"151F92755C178755_AA93D36C0F729B6E_6038_DP"

"151F92755C178755"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4=NOC3(CCNCC3)C4)=O"

"C18H23N3O4"

345.3974

4

2

6

81.18

0.5556

512.4506

0.8588

1

1 0

7

25

"0 0 0 0 0 0"

3

4

1

3

"InChI=1S/C18H23N3O4/c22-16(15-11-18(25-21-15)5-7-19-8-6-18)20-12-13-3-1-2-4-14(13)17-23-9-10-24-17/h1-4,17,19H,5-12H2,(H,20,22)"

"InChIKey=HKNDRAVDPAMFBF-UHFFFAOYSA-N"

"151F92755C178755"

0

4

0

""

"0 0 0 0 0 0"

1.194

0.93

130

"acetal_both_in_ring 30 keto_carbonyl 100"

"7F159D2366A27DDD"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH2:36][C:37]3([CH2:38][C:39](=[N:40][O:41]3)[C:42](=[O:43])O)[CH2:45][CH2:46]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([C:39]4=[N:40][O:41][C:37]3([CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:46][CH2:45]3)[CH2:38]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C13H20N2O5/c1-12(2,3)19-11(18)15-6-4-13(5-7-15)8-9(10(16)17)14-20-13/h4-8H2,1-3H3,(H,16,17)<>C23H31N3O6/c1-22(2,3)31-21(28)26-10-8-23(9-11-26)14-18(25-32-23)19(27)24-15-16-6-4-5-7-17(16)20-29-12-13-30-20/h4-7,20H,8-15H2,1-3H3,(H,24,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-PEQZOGMNNBDAMT-UHFFFAOYSA-N--USAMITUJBAFNTD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BHFSZMKAHI-USAMITUJBA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PCPNGPPBIJJOJHIOY-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"81D79469E98A36F9"

"CC(C)(C)OC(=O)N2CCC1(CC(=NO1)C(=O)O)CC2"

ENAMINE2019Q4

"EN300-136555"

"InChI=1S/C13H20N2O5/c1-12(2,3)19-11(18)15-6-4-13(5-7-15)8-9(10(16)17)14-20-13/h4-8H2,1-3H3,(H,16,17)"

"InChIKey=PEQZOGMNNBDAMT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-136555"

6,140

plus

3,371

"C9474301DEB8A70F_669BD6A0E3C031CD_6038_DP"

"C9474301DEB8A70F"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4=C[N](C3CCCNC3)N=C4)=O"

"C19H24N4O3"

356.4236

5

2

5

77.41

0.4737

471.7006

0.8417

0.5

2 0

6

26

"1 0 1 0 0 0"

4

2

"InChI=1S/C19H24N4O3/c24-18(15-11-22-23(13-15)16-5-3-7-20-12-16)21-10-14-4-1-2-6-17(14)19-25-8-9-26-19/h1-2,4,6,11,13,16,19-20H,3,5,7-10,12H2,(H,21,24)"

"InChIKey=YGNOVCQUQWAKIE-UHFFFAOYSA-N"

"C9474301DEB8A70F"

0

4

0

""

"0 0 0 0 0 0"

1.335

1.769

87

"plus 50 acetal_both_in_ring 30 unfavorable_heavy_atom_count 6.66667"

"D189FBD251519703"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH:38]([CH2:39]3)[N:40]4[CH:41]=[C:42]([CH:43]=[N:44]4)[C:45](=[O:46])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:45]([C:42]4=[CH:41][N:40]([CH:38]3[CH2:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)[N:44]=[CH:43]4)=[O:46]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H21N3O4/c1-14(2,3)21-13(20)16-6-4-5-11(9-16)17-8-10(7-15-17)12(18)19/h7-8,11H,4-6,9H2,1-3H3,(H,18,19)<>C24H32N4O5/c1-24(2,3)33-23(30)27-10-6-8-19(16-27)28-15-18(14-26-28)21(29)25-13-17-7-4-5-9-20(17)22-31-11-12-32-22/h4-5,7,9,14-15,19,22H,6,8,10-13,16H2,1-3H3,(H,25,29)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZTQAPANOXVJNDD-UHFFFAOYSA-N--YHLHIDNPABAJPG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-REYVLMSUYZ-YHLHIDNPAB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UAVZBPCPKASJNVKRX-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4DDF91A505389C5A"

"CC(C)(C)OC(=O)N1CCCC(C1)[N]2C=C(C=N2)C(=O)O"

ENAMINE2019Q4

"EN300-132579"

"InChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)16-6-4-5-11(9-16)17-8-10(7-15-17)12(18)19/h7-8,11H,4-6,9H2,1-3H3,(H,18,19)"

"InChIKey=ZTQAPANOXVJNDD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-132579"

6,140

plus

3,379

"17D1A9AA96084B04_B93F63C2BE297053_6038_DP"

"17D1A9AA96084B04"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CN=C(N)C=N3)=O"

"C15H16N4O3"

300.3164

4

2

6

99.36

0.2667

375.7991

0.8702

0.5

3 0

7

22

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C15H16N4O3/c16-13-9-17-12(8-18-13)14(20)19-7-10-3-1-2-4-11(10)15-21-5-6-22-15/h1-4,8-9,15H,5-7H2,(H2,16,18)(H,19,20)"

"InChIKey=JFDYBIGJMDYVJG-UHFFFAOYSA-N"

"17D1A9AA96084B04"

0

4

0

""

"0 0 0 0 0 0"

0.666

-0.154

130

"plus 100 acetal_both_in_ring 30"

"92152942829C506D"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[NH:34][C:35]3=[N:36][CH:37]=[C:38]([N:39]=[CH:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:38]3=[CH:37][N:36]=[C:35]([NH:34][C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH:40]=[N:39]3)=[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/C10H13N3O4/c1-10(2,3)17-9(16)13-7-5-11-6(4-12-7)8(14)15/h4-5H,1-3H3,(H,14,15)(H,12,13,16)!C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2<>C20H24N4O5/c1-20(2,3)29-19(26)24-16-12-21-15(11-22-16)17(25)23-10-13-6-4-5-7-14(13)18-27-8-9-28-18/h4-7,11-12,18H,8-10H2,1-3H3,(H,23,25)(H,22,24,26)/d+"

"Long-RInChIKey=SA-FUHFF-MOLNWRVQKCBISZ-UHFFFAOYSA-N-WDBJRROZZBOMAQ-UHFFFAOYSA-N--WUGALRMIINPLIJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YWMOMQQFNC-WUGALRMIIN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WSLNEBFMQDQQKQGOH-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"927B24C758D1DDC4"

"CC(C)(C)OC(=O)NC1=NC=C(N=C1)C(=O)O"

ENAMINE2019Q4

"EN300-131587"

"InChI=1S/C10H13N3O4/c1-10(2,3)17-9(16)13-7-5-11-6(4-12-7)8(14)15/h4-5H,1-3H3,(H,14,15)(H,12,13,16)"

"InChIKey=MOLNWRVQKCBISZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-131587"

6,140

plus

3,459

"7725655FBC970818_D54EC0774D53E0E2_6038_DP"

"7725655FBC970818"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=C(C)N=C(S3)N)=O"

"C15H17N3O3S"

319.3776

4

2

6

114.71

0.3333

392.229

0.7898

0.5

2 0

7

22

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C15H17N3O3S/c1-9-12(22-15(16)18-9)13(19)17-8-10-4-2-3-5-11(10)14-20-6-7-21-14/h2-5,14H,6-8H2,1H3,(H2,16,18)(H,17,19)"

"InChIKey=LARDERLLUAJCCM-UHFFFAOYSA-N"

"7725655FBC970818"

0

null

0

""

"0 0 0 0 0 0"

0.578

null

80

"plus 50 acetal_both_in_ring 30"

"00AAEDA8F3280C05"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]3=[C:29]([S:30][C:31](=[N:32]3)[NH:33][C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C:29]3=[C:28]([CH3:27])[N:32]=[C:31]([S:30]3)[NH:33][C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H14N2O4S/c1-5-6(7(13)14)17-8(11-5)12-9(15)16-10(2,3)4/h1-4H3,(H,13,14)(H,11,12,15)<>C20H25N3O5S/c1-12-15(29-18(22-12)23-19(25)28-20(2,3)4)16(24)21-11-13-7-5-6-8-14(13)17-26-9-10-27-17/h5-8,17H,9-11H2,1-4H3,(H,21,24)(H,22,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-FHNRXEYKJBDNKP-UHFFFAOYSA-N--AFFZFIGKVRPPAN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-UHHVEQILPD-AFFZFIGKVR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XZFUKYWICVIWGHORW-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"FE0A8772ABAB4D75"

"CC1=C(SC(=N1)NC(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-131207"

"InChI=1S/C10H14N2O4S/c1-5-6(7(13)14)17-8(11-5)12-9(15)16-10(2,3)4/h1-4H3,(H,13,14)(H,11,12,15)"

"InChIKey=FHNRXEYKJBDNKP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-131207"

6,140

plus

3,506

"03D8B53CBD2493B0_B98241B2E3146D7C_6038_DP"

"03D8B53CBD2493B0"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C4=CC3=C(CNC3)C=C4)=O"

"C19H20N2O3"

324.3786

4

2

4

59.59

0.3158

438.3278

0.8908

1

1 0

5

24

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C19H20N2O3/c22-18(13-5-6-14-10-20-11-16(14)9-13)21-12-15-3-1-2-4-17(15)19-23-7-8-24-19/h1-6,9,19-20H,7-8,10-12H2,(H,21,22)"

"InChIKey=BRYZNYRCZJDOEX-UHFFFAOYSA-N"

"03D8B53CBD2493B0"

0

3

0

""

"0 0 0 0 0 0"

1.885

2.017

30

"acetal_both_in_ring 30"

"32D525F973F32B47"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][C:36]3=[C:37]([CH:38]=[C:39]([CH:40]=[CH:41]3)[C:42](=[O:43])O)[CH2:45]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([C:39]4=[CH:38][C:37]3=[C:36]([CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:45]3)[CH:41]=[CH:40]4)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H17NO4/c1-14(2,3)19-13(18)15-7-10-5-4-9(12(16)17)6-11(10)8-15/h4-6H,7-8H2,1-3H3,(H,16,17)<>C24H28N2O5/c1-24(2,3)31-23(28)26-14-18-9-8-16(12-19(18)15-26)21(27)25-13-17-6-4-5-7-20(17)22-29-10-11-30-22/h4-9,12,22H,10-11,13-15H2,1-3H3,(H,25,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-WUVSWGUHNFPCCI-UHFFFAOYSA-N--CKNCIIFJKGHWKY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BOSRGGPIOB-CKNCIIFJKG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PZALOQIQCUMUQVZZF-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"92C606B705ECC0EB"

"CC(C)(C)OC(=O)N2CC1=C(C=C(C=C1)C(=O)O)C2"

ENAMINE2019Q4

"EN300-130440"

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

"InChIKey=WUVSWGUHNFPCCI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-130440"

6,140

plus

3,536

"FFC5824CE5A561FF_6561782EF7E03FD9_6038_DP"

"FFC5824CE5A561FF"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CC4CNCC(C3)C4=O)=O"

"C19H24N2O4"

344.4096

4

2

5

76.66

0.5789

489.6526

0.8187

1

1 0

6

25

"2 0 2 0 0 0"

3

5

4

1

4

"InChI=1S/C19H24N2O4/c22-17-14-7-13(8-15(17)10-20-9-14)18(23)21-11-12-3-1-2-4-16(12)19-24-5-6-25-19/h1-4,13-15,19-20H,5-11H2,(H,21,23)"

"InChIKey=BUYHKTVIRPPSAM-UHFFFAOYSA-N"

"FFC5824CE5A561FF"

0

4

0

""

"0 0 0 0 0 0"

-0.047

0.742

30

"acetal_both_in_ring 30"

"E8E2E9ABBF22235B"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH:36]4[CH2:37][CH:38]([CH2:39][CH:40]([CH2:41]3)[C:42]4=[O:43])[C:44](=[O:45])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:44]([CH:38]3[CH2:37][CH:36]4[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:41][CH:40]([CH2:39]3)[C:42]4=[O:43])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C14H21NO5/c1-14(2,3)20-13(19)15-6-9-4-8(12(17)18)5-10(7-15)11(9)16/h8-10H,4-7H2,1-3H3,(H,17,18)<>C24H32N2O6/c1-24(2,3)32-23(29)26-13-17-10-16(11-18(14-26)20(17)27)21(28)25-12-15-6-4-5-7-19(15)22-30-8-9-31-22/h4-7,16-18,22H,8-14H2,1-3H3,(H,25,28)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HSEIFGFVCUJCPO-UHFFFAOYSA-N--KVPOMACEBRONPZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OFHNSWJQKJ-KVPOMACEBR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XIYNQEZDRRHHTNDCZ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"4E253F2B1118924E"

"CC(C)(C)OC(=O)N1CC2CC(CC(C1)C2=O)C(=O)O"

ENAMINE2019Q4

"EN300-134328"

"InChI=1S/C14H21NO5/c1-14(2,3)20-13(19)15-6-9-4-8(12(17)18)5-10(7-15)11(9)16/h8-10H,4-7H2,1-3H3,(H,17,18)"

"InChIKey=HSEIFGFVCUJCPO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-134328"

6,140

plus

3,538

"3D902ED678D56B60_B945F95CD42B45D8_6038_DP"

"3D902ED678D56B60"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=CC=CC4=C3CCCN4)=O"

"C20H22N2O3"

338.4054

4

2

4

59.59

0.35

452.2222

0.8871

1

1 0

5

25

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C20H22N2O3/c23-19(17-7-3-9-18-16(17)8-4-10-21-18)22-13-14-5-1-2-6-15(14)20-24-11-12-25-20/h1-3,5-7,9,20-21H,4,8,10-13H2,(H,22,23)"

"InChIKey=XZCRARAKVORRFQ-UHFFFAOYSA-N"

"3D902ED678D56B60"

0

4

0

""

"0 0 0 0 0 0"

2.535

3.005

30

"acetal_both_in_ring 30"

"F2A9E0F8AE1F8F07"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][C:38]4=[C:39]3[CH:40]=[CH:41][CH:42]=[C:43]4[C:44](=[O:45])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:44]([C:43]3=[CH:42][CH:41]=[CH:40][C:39]4=[C:38]3[CH2:37][CH2:36][CH2:35][N:34]4[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H19NO4/c1-15(2,3)20-14(19)16-9-5-7-10-11(13(17)18)6-4-8-12(10)16/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)<>C25H30N2O5/c1-25(2,3)32-24(29)27-13-7-11-19-20(10-6-12-21(19)27)22(28)26-16-17-8-4-5-9-18(17)23-30-14-15-31-23/h4-6,8-10,12,23H,7,11,13-16H2,1-3H3,(H,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ZBAUJKDHNXTZOO-UHFFFAOYSA-N--RDAXKCVCNSGUPP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IPBIJDJWJS-RDAXKCVCNS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VMPBVQXOOAEKRVQDJ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9201BE5932D3E84F"

"CC(C)(C)OC(=O)N1CCCC2=C1C=CC=C2C(=O)O"

ENAMINE2019Q4

"EN300-94905"

"InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-5-7-10-11(13(17)18)6-4-8-12(10)16/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)"

"InChIKey=ZBAUJKDHNXTZOO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-94905"

6,140

plus

3,581

"3569C2080B907C50_C1A9B1C6FE98E49D_6038_DP"

"3569C2080B907C50"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CNCC4=C3C=CC=C4)=O"

"C20H22N2O3"

338.4054

4

2

4

59.59

0.35

452.2222

0.8797

1

1 0

5

25

"1 0 1 0 0 0"

3

4

2

"InChI=1S/C20H22N2O3/c23-19(18-13-21-11-14-5-1-3-7-16(14)18)22-12-15-6-2-4-8-17(15)20-24-9-10-25-20/h1-8,18,20-21H,9-13H2,(H,22,23)"

"InChIKey=PWNGORRCEMPBRG-UHFFFAOYSA-N"

"3569C2080B907C50"

0

3

0

""

"0 0 0 0 0 0"

1.59

2.358

30

"acetal_both_in_ring 30"

"58911CFF09BD5E45"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH:36]([C:37](=[O:38])O)[C:40]3=[C:41]([CH:42]=[CH:43][CH:44]=[CH:45]3)[CH2:46]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:37]([CH:36]3[CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:46][C:41]4=[C:40]3[CH:45]=[CH:44][CH:43]=[CH:42]4)=[O:38]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C15H19NO4/c1-15(2,3)20-14(19)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)<>C25H30N2O5/c1-25(2,3)32-24(29)27-15-18-9-5-6-10-19(18)21(16-27)22(28)26-14-17-8-4-7-11-20(17)23-30-12-13-31-23/h4-11,21,23H,12-16H2,1-3H3,(H,26,28)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-WMNIWMKVBYZQNH-UHFFFAOYSA-N--WQRNPXSYKRCTQZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FBGVLOKWJH-WQRNPXSYKR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FYWLEODBVCTQDYRLS-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"EAEDF6C31860490A"

"CC(C)(C)OC(=O)N2CC(C(=O)O)C1=C(C=CC=C1)C2"

ENAMINE2019Q4

"EN300-86833"

"InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)"

"InChIKey=WMNIWMKVBYZQNH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-86833"

6,140

plus

3,584

"51714DFCB0676F67_DDEC77A43B2946C0_6038_DP"

"51714DFCB0676F67"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(NC)C3=C[N](N=C3)C)=O"

"C17H22N4O3"

330.3858

6

2

5

77.41

0.4118

416.6398

0.8047

0.5

2 0

6

24

"1 0 1 0 0 0"

3

2

1

"InChI=1S/C17H22N4O3/c1-18-15(13-10-20-21(2)11-13)16(22)19-9-12-5-3-4-6-14(12)17-23-7-8-24-17/h3-6,10-11,15,17-18H,7-9H2,1-2H3,(H,19,22)"

"InChIKey=RUMHISJBUFPJQC-UHFFFAOYSA-N"

"51714DFCB0676F67"

0

4

0

""

"0 0 0 0 0 0"

0.322

1.287

80

"plus 50 acetal_both_in_ring 30"

"2BA58987191B876C"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][N:28]([CH:29]([C:30](=[O:31])O)[C:33]3=[CH:34][N:35]([N:36]=[CH:37]3)[CH3:38])[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:30]([CH:29]([N:28]([CH3:27])[C:39](=[O:40])[O:41][C:42]([CH3:43])([CH3:44])[CH3:45])[C:33]3=[CH:34][N:35]([N:36]=[CH:37]3)[CH3:38])=[O:31]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19N3O4/c1-12(2,3)19-11(18)15(5)9(10(16)17)8-6-13-14(4)7-8/h6-7,9H,1-5H3,(H,16,17)<>C22H30N4O5/c1-22(2,3)31-21(28)26(5)18(16-13-24-25(4)14-16)19(27)23-12-15-8-6-7-9-17(15)20-29-10-11-30-20/h6-9,13-14,18,20H,10-12H2,1-5H3,(H,23,27)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-ADZDAULHSOBYRE-UHFFFAOYSA-N--DDLRIXHIDUKQKZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-CYSDGSZKWL-DDLRIXHIDU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QPJPXSYVJAKYLGFTB-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"F6A830A1DDD1EB57"

"CN(C(C(=O)O)C1=C[N](N=C1)C)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-138827"

"InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)15(5)9(10(16)17)8-6-13-14(4)7-8/h6-7,9H,1-5H3,(H,16,17)"

"InChIKey=ADZDAULHSOBYRE-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-138827"

6,140

plus

3,598

"03A605AC8C6C10DA_CA56AB2253092E6C_6038_DP"

"03A605AC8C6C10DA"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C(C)=C3CNC3)=O"

"C16H20N2O3"

288.3456

4

2

4

59.59

0.4375

409.7452

0.7715

1

1 0

5

21

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C16H20N2O3/c1-11(13-8-17-9-13)15(19)18-10-12-4-2-3-5-14(12)16-20-6-7-21-16/h2-5,16-17H,6-10H2,1H3,(H,18,19)"

"InChIKey=NWVWPTROMMAQAU-UHFFFAOYSA-N"

"03A605AC8C6C10DA"

0

2

0

""

"0 1 0 0 0 0"

0.316

1.04

30

"acetal_both_in_ring 30"

"1B3280C5B1233D48"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28](=[C:29]3[CH2:30][N:31]([CH2:32]3)[C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C:28]([CH3:27])=[C:29]3[CH2:30][N:31]([CH2:32]3)[C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H17NO4/c1-7(9(13)14)8-5-12(6-8)10(15)16-11(2,3)4/h5-6H2,1-4H3,(H,13,14)<>C21H28N2O5/c1-14(16-12-23(13-16)20(25)28-21(2,3)4)18(24)22-11-15-7-5-6-8-17(15)19-26-9-10-27-19/h5-8,19H,9-13H2,1-4H3,(H,22,24)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-CRYJHDDREVCUTG-UHFFFAOYSA-N--WDGGIONKCHERGL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SAUUKBLOMR-WDGGIONKCH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ROPFCLAKSMUWLJCLZ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"E112EC27B5F183FB"

"CC(=C1CN(C1)C(=O)OC(C)(C)C)C(=O)O"

ENAMINE2019Q4

"EN300-141703"

"InChI=1S/C11H17NO4/c1-7(9(13)14)8-5-12(6-8)10(15)16-11(2,3)4/h5-6H2,1-4H3,(H,13,14)"

"InChIKey=CRYJHDDREVCUTG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-141703"

6,140

plus

3,617

"91C4863353203D24_174421AEFD1419AC_6038_DP"

"91C4863353203D24"

"N(CC1=C(C=CC=C1)C2OCCO2)C(CSC3CCNCC3)=O"

"C17H24N2O3S"

336.4482

6

2

5

84.89

0.5882

370.85

0.8208

1

1 0

6

23

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3S/c20-16(12-23-14-5-7-18-8-6-14)19-11-13-3-1-2-4-15(13)17-21-9-10-22-17/h1-4,14,17-18H,5-12H2,(H,19,20)"

"InChIKey=RQRRCAKLBLDRGT-UHFFFAOYSA-N"

"91C4863353203D24"

0

4

0

""

"0 0 0 0 0 0"

1.405

1.886

30

"acetal_both_in_ring 30"

"5147C5DB19FFF80C"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH:37]([CH2:38][CH2:39]3)[S:40][CH2:41][C:42](=[O:43])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:42]([CH2:41][S:40][CH:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39][CH2:38]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O5S/c1-22(2,3)29-21(26)24-10-8-17(9-11-24)30-15-19(25)23-14-16-6-4-5-7-18(16)20-27-12-13-28-20/h4-7,17,20H,8-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LXJMMJOCIYELSR-UHFFFAOYSA-N--NRNPQBGRIGVNRI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OYKBDARGTZ-NRNPQBGRIG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JOSLTZUDYGAOISDWA-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"3C0066AB1BECB43B"

"CC(C)(C)OC(=O)N1CCC(CC1)SCC(=O)O"

ENAMINE2019Q4

"EN300-150771"

"InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)18-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)"

"InChIKey=LXJMMJOCIYELSR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-150771"

6,140

plus

3,630

"B97F8F0B84E55920_38C67B0D7D660BCA_6038_DP"

"B97F8F0B84E55920"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=NOC(=C3)CO)=O"

"C15H16N2O5"

304.3018

5

2

6

93.82

0.3333

374.9443

0.8466

0.5

1 0

7

22

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C15H16N2O5/c18-9-11-7-13(17-22-11)14(19)16-8-10-3-1-2-4-12(10)15-20-5-6-21-15/h1-4,7,15,18H,5-6,8-9H2,(H,16,19)"

"InChIKey=QCWAKMQLFDCNIZ-UHFFFAOYSA-N"

"B97F8F0B84E55920"

0

null

0

""

"0 0 0 0 0 0"

0.524

null

30

"acetal_both_in_ring 30"

"FD136654FA34B228"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][CH2:32][C:33]3=[CH:34][C:35](=[N:36][O:37]3)[C:38](=[O:39])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:38]([C:35]3=[N:36][O:37][C:33](=[CH:34]3)[CH2:32][O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:39]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H13NO4/c1-9(2,3)13-5-6-4-7(8(11)12)10-14-6/h4H,5H2,1-3H3,(H,11,12)<>C19H24N2O5/c1-19(2,3)25-12-14-10-16(21-26-14)17(22)20-11-13-6-4-5-7-15(13)18-23-8-9-24-18/h4-7,10,18H,8-9,11-12H2,1-3H3,(H,20,22)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-QFGJEOMHKLFVDN-UHFFFAOYSA-N--FAUKZIDDNTXEQS-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-AIYLERQYUD-FAUKZIDDNT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IKWYERJOHWEIDLPLW-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"13823C089B9EA65D"

"CC(C)(C)OCC1=CC(=NO1)C(=O)O"

ENAMINE2019Q4

"EN300-140840"

"InChI=1S/C9H13NO4/c1-9(2,3)13-5-6-4-7(8(11)12)10-14-6/h4H,5H2,1-3H3,(H,11,12)"

"InChIKey=QFGJEOMHKLFVDN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-140840"

6,140

plus

3,632

"069851D0209BC99A_B756C15DC8D4D4E0_6038_DP"

"069851D0209BC99A"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3=N[NH]C4=C3CNCC4)=O"

"C17H20N4O3"

328.37

4

3

5

88.27

0.4118

443.5516

0.7648

0.5

2 0

7

24

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C17H20N4O3/c22-16(15-13-10-18-6-5-14(13)20-21-15)19-9-11-3-1-2-4-12(11)17-23-7-8-24-17/h1-4,17-18H,5-10H2,(H,19,22)(H,20,21)"

"InChIKey=JHPLYNKBBYUJRH-UHFFFAOYSA-N"

"5892334999788990"

0

4

0

""

"0 0 0 0 0 0"

0.659

1.03

80

"plus 50 acetal_both_in_ring 30"

"245A993835E4B73E"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH2:36][C:37]3=[C:38]([C:39](=[N:40][NH:41]3)[C:43](=[O:44])O)[CH2:46]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:43]([C:39]3=[N:40][NH:41][C:37]4=[C:38]3[CH2:46][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:35][CH2:36]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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17)<>C22H28N4O5/c1-22(2,3)31-21(28)26-9-8-17-16(13-26)18(25-24-17)19(27)23-12-14-6-4-5-7-15(14)20-29-10-11-30-20/h4-7,20H,8-13H2,1-3H3,(H,23,27)(H,24,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-TXBGWGXWHAVLKK-UHFFFAOYSA-N--ZEDRXIVIGSVTTN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IEXVZYBEAH-ZEDRXIVIGS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YZKABQCCGAMOJQQAA-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"9C1286582E2C7977"

"CC(C)(C)OC(=O)N2CCC1=C(C(=N[NH]1)C(=O)O)C2"

ENAMINE2019Q4

"EN300-138706"

"InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17)"

"InChIKey=TXBGWGXWHAVLKK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-138706"

6,140

plus

3,654

"AED63E3C71826E89_86485563E8E8B25E_6038_DP"

"AED63E3C71826E89"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CCCCCN3)=O"

"C17H24N2O3"

304.3882

4

2

4

59.59

0.5882

357.8132

0.8816

1

1 0

5

22

"1 0 1 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c20-16(15-8-2-1-5-9-18-15)19-12-13-6-3-4-7-14(13)17-21-10-11-22-17/h3-4,6-7,15,17-18H,1-2,5,8-12H2,(H,19,20)"

"InChIKey=UFQWXSJQINQXKK-UHFFFAOYSA-N"

"AED63E3C71826E89"

0

3

0

""

"0 0 0 0 0 0"

1.579

2.219

30

"acetal_both_in_ring 30"

"ACC5876A3A1DE2FE"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH:40]3[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([CH:40]3[CH2:39][CH2:38][CH2:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)<>C22H32N2O5/c1-22(2,3)29-21(26)24-12-8-4-5-11-18(24)19(25)23-15-16-9-6-7-10-17(16)20-27-13-14-28-20/h6-7,9-10,18,20H,4-5,8,11-15H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-BKMVFOKQLCHCPK-UHFFFAOYSA-N--JUMVTIZVVZOWLF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GLAKTKWSWW-JUMVTIZVVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UFEDNXNHIPQRQAABJ-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"AD0C12660E101FC9"

"CC(C)(C)OC(=O)N1CCCCCC1C(=O)O"

ENAMINE2019Q4

"EN300-82399"

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

"InChIKey=BKMVFOKQLCHCPK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-82399"

6,140

plus

3,681

"D3E13F79A42599FF_CB5E559041655CEE_6038_DP"

"D3E13F79A42599FF"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3NCCC(C)C3)=O"

"C17H24N2O3"

304.3882

4

2

4

59.59

0.5882

370.9156

0.8835

1

1 0

5

22

"2 0 2 0 0 0"

3

1

2

"InChI=1S/C17H24N2O3/c1-12-6-7-18-15(10-12)16(20)19-11-13-4-2-3-5-14(13)17-21-8-9-22-17/h2-5,12,15,17-18H,6-11H2,1H3,(H,19,20)"

"InChIKey=VTZCKUQEZFSFTG-UHFFFAOYSA-N"

"D3E13F79A42599FF"

0

3

0

""

"0 0 0 0 0 0"

1.729

2.038

30

"acetal_both_in_ring 30"

"0F29FCC4D56ABCDE"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][CH:28]3[CH2:29][CH2:30][N:31]([CH:32]([CH2:33]3)[C:34](=[O:35])O)[C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43]>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:34]([CH:32]3[N:31]([CH2:30][CH2:29][CH:28]([CH3:27])[CH2:33]3)[C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])=[O:35]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H21NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)<>C22H32N2O5/c1-15-9-10-24(21(26)29-22(2,3)4)18(13-15)19(25)23-14-16-7-5-6-8-17(16)20-27-11-12-28-20/h5-8,15,18,20H,9-14H2,1-4H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LTNNUMKAWAGPIS-UHFFFAOYSA-N--SHYKLWYLGUEROO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BXJGXBZKJD-SHYKLWYLGU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SXNRQQLIJKMTCWCKW-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"E01A1295A79DF179"

"CC1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C"

ENAMINE2019Q4

"EN300-154249"

"InChI=1S/C12H21NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)"

"InChIKey=LTNNUMKAWAGPIS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-154249"

6,140

plus

3,745

"E9BD9329C3E52630_7A89CAC9504170C1_6038_DP"

"E9BD9329C3E52630"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@H]3COCCN3)=O"

"C15H20N2O4"

292.334

4

2

5

68.82

0.5333

346.5653

0.8316

1

1 0

6

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(13-10-19-6-5-16-13)17-9-11-3-1-2-4-12(11)15-20-7-8-21-15/h1-4,13,15-16H,5-10H2,(H,17,18)/t13-/m1/s1"

"InChIKey=YXUCIABGYIRTNK-CYBMUJFWSA-N"

"E9BD9329C3E52630"

0

3

0

""

"0 0 0 0 0 0"

-0.043

0.312

30

"acetal_both_in_ring 30"

"D772225464B98A92"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][CH2:38][C@@H:39]3[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C@H:39]3[CH2:38][O:37][CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1<>C20H28N2O6/c1-20(2,3)28-19(24)22-8-9-25-13-16(22)17(23)21-12-14-6-4-5-7-15(14)18-26-10-11-27-18/h4-7,16,18H,8-13H2,1-3H3,(H,21,23)/t16-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-KVXXEKIGMOEPSA-SSDOTTSWSA-N--ABMCXNDAGSDWNC-MRXNPFEDSA-N"

"Short-RInChIKey=SA-FUHFF-UQOVKYVYQP-ABMCXNDAGS-UHFFFADPSC-NUONP-NRELP-NUHFF-ZZZ"

"Web-RInChIKey=YQRKXRWPALZGGWURW-NNIQHNOORFNNLSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"51CD8DCCB6B9DD56"

"CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)O"

ENAMINE2019Q4

"EN300-159831"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1"

"InChIKey=KVXXEKIGMOEPSA-SSDOTTSWSA-N"

0

"www.enaminestore.com/catalog/EN300-159831"

6,140

plus

3,758

"DC57200C3345F69F_A80CB165552E45C7_6038_DP"

"DC57200C3345F69F"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3CC34CCNC4)=O"

"C17H22N2O3"

302.3724

4

2

4

59.59

0.5882

424.1271

0.8649

1

1 0

5

22

"2 0 2 0 0 0"

3

4

1

3

"InChI=1S/C17H22N2O3/c20-15(14-9-17(14)5-6-18-11-17)19-10-12-3-1-2-4-13(12)16-21-7-8-22-16/h1-4,14,16,18H,5-11H2,(H,19,20)"

"InChIKey=ZXZCLWGJZCOSAR-UHFFFAOYSA-N"

"DC57200C3345F69F"

0

3

0

""

"0 0 0 0 0 0"

0.782

0.968

30

"acetal_both_in_ring 30"

"D325606E6ACC21EC"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]4[CH2:35][CH2:36][C:37]3([CH2:38][CH:39]3[C:40](=[O:41])O)[CH2:43]4>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH:39]3[CH2:38][C:37]34[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:43]4)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(7-13)6-8(12)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)<>C22H30N2O5/c1-21(2,3)29-20(26)24-9-8-22(14-24)12-17(22)18(25)23-13-15-6-4-5-7-16(15)19-27-10-11-28-19/h4-7,17,19H,8-14H2,1-3H3,(H,23,25)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-QXRGGYBREHVBNA-UHFFFAOYSA-N--CNUHEYFOGZTHBR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RZCNVGQOJO-CNUHEYFOGZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=QDTLDJASKDLMKELON-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"8348F660B3D6E850"

"CC(C)(C)OC(=O)N2CCC1(CC1C(=O)O)C2"

ENAMINE2019Q4

"EN300-153826"

"InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(7-13)6-8(12)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)"

"InChIKey=QXRGGYBREHVBNA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-153826"

6,140

plus

3,760

"0DAA9705BB83736D_50306D2033D46900_6038_DP"

"0DAA9705BB83736D"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C[C@@H]3CCNC3)=O"

"C16H22N2O3"

290.3614

5

2

4

59.59

0.5625

344.4138

0.8434

1

1 0

5

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C16H22N2O3/c19-15(9-12-5-6-17-10-12)18-11-13-3-1-2-4-14(13)16-20-7-8-21-16/h1-4,12,16-17H,5-11H2,(H,18,19)/t12-/m0/s1"

"InChIKey=CCYHZDANNZKRNZ-LBPRGKRZSA-N"

"0DAA9705BB83736D"

0

2

0

""

"0 0 0 0 0 0"

0.792

1.186

30

"acetal_both_in_ring 30"

"2CDAAF7C574BD8FA"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C@@H:37]([CH2:39][C:40](=[O:41])O)[CH2:43]3>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([CH2:39][C@@H:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:43]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1<>C21H30N2O5/c1-21(2,3)28-20(25)23-9-8-15(14-23)12-18(24)22-13-16-6-4-5-7-17(16)19-26-10-11-27-19/h4-7,15,19H,8-14H2,1-3H3,(H,22,24)/t15-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-SKEXQIJIXQSFRX-QMMMGPOBSA-N--KAZWLKVBONRBIS-HNNXBMFYSA-N"

"Short-RInChIKey=SA-FUHFF-XKEYBVSYKJ-KAZWLKVBON-UHFFFADPSC-NLLKR-NOGTD-NUHFF-ZZZ"

"Web-RInChIKey=SZWQMNYHPOBXSBBKF-NCMCUVXWVVUKSSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"7B742A25D52CC497"

"CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C1"

ENAMINE2019Q4

"EN300-155897"

"InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1"

"InChIKey=SKEXQIJIXQSFRX-QMMMGPOBSA-N"

0

"www.enaminestore.com/catalog/EN300-155897"

6,140

plus

3,776

"69BC5B8D426DF4A0_CB24206480E17E6E_6038_DP"

"69BC5B8D426DF4A0"

"N(CC1=C(C=CC=C1)C2OCCO2)C(C3(CNC3)C)=O"

"C15H20N2O3"

276.3346

4

2

4

59.59

0.5333

351.0278

0.8377

1

1 0

5

20

"0 0 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c1-15(9-16-10-15)14(18)17-8-11-4-2-3-5-12(11)13-19-6-7-20-13/h2-5,13,16H,6-10H2,1H3,(H,17,18)"

"InChIKey=ZOXSRKUWSWPLAZ-UHFFFAOYSA-N"

"69BC5B8D426DF4A0"

0

2

0

""

"0 0 0 0 0 0"

0.273

1.383

30

"acetal_both_in_ring 30"

"6AFB7C5B4523A861"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][C:36]([CH3:37])([CH2:38]3)[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([C:36]3([CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:38]3)[CH3:37])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-9(2,3)15-8(14)11-5-10(4,6-11)7(12)13/h5-6H2,1-4H3,(H,12,13)<>C20H28N2O5/c1-19(2,3)27-18(24)22-12-20(4,13-22)17(23)21-11-14-7-5-6-8-15(14)16-25-9-10-26-16/h5-8,16H,9-13H2,1-4H3,(H,21,23)/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-FNWBDXQPGAIDQH-UHFFFAOYSA-N--MDPCKQYEFBBYII-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LDFGPOWBMH-MDPCKQYEFB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MOEXUCLXJNKJAWYSO-NUHFFFADPSCTJSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"E06067616619D3F9"

"CC(C)(C)OC(=O)N1CC(C)(C1)C(=O)O"

ENAMINE2019Q4

"EN300-153606"

"InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-5-10(4,6-11)7(12)13/h5-6H2,1-4H3,(H,12,13)"

"InChIKey=FNWBDXQPGAIDQH-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-153606"

6,140

plus

3,781

"C7C5E1BB7F724076_5853D9FBB5AE422C_6038_DP"

"C7C5E1BB7F724076"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@@H]3OCCNC3)=O"

"C15H20N2O4"

292.334

4

2

5

68.82

0.5333

346.5653

0.8316

1

1 0

6

21

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O4/c18-14(13-10-16-5-6-19-13)17-9-11-3-1-2-4-12(11)15-20-7-8-21-15/h1-4,13,15-16H,5-10H2,(H,17,18)/t13-/m1/s1"

"InChIKey=UFVSVKMNGWZIGL-CYBMUJFWSA-N"

"C7C5E1BB7F724076"

0

3

0

""

"0 0 0 0 0 0"

-0.043

0.312

30

"acetal_both_in_ring 30"

"0218C40D73ABB158"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][O:37][C@H:38]([CH2:40]3)[C:41](=[O:42])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:41]([C@@H:38]3[O:37][CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:40]3)=[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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1<>C20H28N2O6/c1-20(2,3)28-19(24)22-8-9-25-16(13-22)17(23)21-12-14-6-4-5-7-15(14)18-26-10-11-27-18/h4-7,16,18H,8-13H2,1-3H3,(H,21,23)/t16-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-LGWMTRPJZFEWCX-SSDOTTSWSA-N--SAMUZGQDYFIIBS-MRXNPFEDSA-N"

"Short-RInChIKey=SA-FUHFF-JRQACDJXOF-SAMUZGQDYF-UHFFFADPSC-NUONP-NRELP-NUHFF-ZZZ"

"Web-RInChIKey=FJXZRWPBCMJTAUKKG-NNIQHNOORFNNLSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"73179EFE5356EFBB"

"CC(C)(C)OC(=O)N1CCO[C@H](C1)C(=O)O"

ENAMINE2019Q4

"EN300-157765"

"InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1"

"InChIKey=LGWMTRPJZFEWCX-SSDOTTSWSA-N"

0

"www.enaminestore.com/catalog/EN300-157765"

6,140

plus

3,783

"D40D4889C641685B_E2FECB5043A5C607_6038_DP"

"D40D4889C641685B"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@H]3CCN3)=O"

"C14H18N2O3"

262.3078

4

2

4

59.59

0.5

317.8129

0.8352

1

1 0

5

19

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C14H18N2O3/c17-13(12-5-6-15-12)16-9-10-3-1-2-4-11(10)14-18-7-8-19-14/h1-4,12,14-15H,5-9H2,(H,16,17)/t12-/m1/s1"

"InChIKey=HOTKPWUGKHHLGK-GFCCVEGCSA-N"

"D40D4889C641685B"

0

2

0

""

"0 0 0 0 0 0"

0.505

0.869

30

"acetal_both_in_ring 30"

"4D80EDAF81301243"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C@@H:37]3[C:39](=[O:40])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:39]([C@H:37]3[CH2:36][CH2:35][N:34]3[C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])=[O:40]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1<>C19H26N2O5/c1-19(2,3)26-18(23)21-9-8-15(21)16(22)20-12-13-6-4-5-7-14(13)17-24-10-11-25-17/h4-7,15,17H,8-12H2,1-3H3,(H,20,22)/t15-/m1/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-JWJVSDZKYYXDDN-ZCFIWIBFSA-N--QXGMVCYKHWNGQU-OAHLLOKOSA-N"

"Short-RInChIKey=SA-FUHFF-DLJPJXNJPD-QXGMVCYKHW-UHFFFADPSC-NRHQF-NMLLH-NUHFF-ZZZ"

"Web-RInChIKey=YGDPGNRVRKBWONSQT-NFGTUBOKIXJMHSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"C9BA8C55A55D6B90"

"CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)O"

ENAMINE2019Q4

"EN300-154297"

"InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1"

"InChIKey=JWJVSDZKYYXDDN-ZCFIWIBFSA-N"

0

"www.enaminestore.com/catalog/EN300-154297"

6,140

plus

3,785

"05F7AA124EBFD3F6_2253CE0C707AFF74_6038_DP"

"05F7AA124EBFD3F6"

"N(CC1=C(C=CC=C1)C2OCCO2)C([C@H]3CCNC3)=O"

"C15H20N2O3"

276.3346

4

2

4

59.59

0.5333

331.0803

0.8437

1

1 0

5

20

"1 1 0 0 0 0"

3

1

2

"InChI=1S/C15H20N2O3/c18-14(12-5-6-16-9-12)17-10-11-3-1-2-4-13(11)15-19-7-8-20-15/h1-4,12,15-16H,5-10H2,(H,17,18)/t12-/m0/s1"

"InChIKey=PHWSPMNIZNSOBO-LBPRGKRZSA-N"

"05F7AA124EBFD3F6"

0

2

0

""

"0 0 0 0 0 0"

0.43

0.896

30

"acetal_both_in_ring 30"

"97A688FCEC007161"

"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2.[CH3:27][C:28]([CH3:29])([CH3:30])[O:31][C:32](=[O:33])[N:34]3[CH2:35][CH2:36][C@@H:37]([CH2:39]3)[C:40](=[O:41])O>>[NH:1]([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]2[O:10][CH2:11][CH2:12][O:13]2)[C:40]([C@H:37]3[CH2:36][CH2:35][N:34]([C:32]([O:31][C:28]([CH3:27])([CH3:29])[CH3:30])=[O:33])[CH2:39]3)=[O:41]"

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/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2!C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1<>C20H28N2O5/c1-20(2,3)27-19(24)22-9-8-15(13-22)17(23)21-12-14-6-4-5-7-16(14)18-25-10-11-26-18/h4-7,15,18H,8-13H2,1-3H3,(H,21,23)/t15-/m0/s1/d+"

"Long-RInChIKey=SA-FUHFF-WDBJRROZZBOMAQ-UHFFFAOYSA-N-HRMRQBJUFWFQLX-ZETCQYMHSA-N--CJWOEVRIGKVCQU-HNNXBMFYSA-N"

"Short-RInChIKey=SA-FUHFF-SEUXKCPXRR-CJWOEVRIGK-UHFFFADPSC-NYAUV-NOGTD-NUHFF-ZZZ"

"Web-RInChIKey=RPKINPBHURZQMKZTN-NICHQPADPPODKSA"

"2B444705E6F8AD97"

"NCC1=C(C=CC=C1)C2OCCO2"

ENAMINE2019Q4

"EN300-1704098"

"InChI=1S/C10H13NO2/c11-7-8-3-1-2-4-9(8)10-12-5-6-13-10/h1-4,10H,5-7,11H2"

"InChIKey=WDBJRROZZBOMAQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-1704098"

"09178909968252E3"

"CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)O"

ENAMINE2019Q4

"EN300-142402"

"InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1"

"InChIKey=HRMRQBJUFWFQLX-ZETCQYMHSA-N"

0

"www.enaminestore.com/catalog/EN300-142402"

6,140

plus

3,796