urdof7/metanova_test · Datasets at Hugging Face

"5F40A73F278C3142_767A2E3F09EA8147_1031_UN"

"5F40A73F278C3142"

"CC1=N[N](C(=C1Br)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC(=CC(=C3)C)C"

"C22H26BrN3O2"

444.3703

5

0

3

49.05

0.3636

551.9

0.5387

0.3333

1 0

3

28

"0 0 0 0 0 0"

3

0

"InChI=1S/C22H26BrN3O2/c1-8-28-22(27)19-14(4)16(6)25(17(19)7)21-20(23)15(5)24-26(21)18-10-12(2)9-13(3)11-18/h9-11H,8H2,1-7H3"

"InChIKey=JGMREVFKAPLXIM-UHFFFAOYSA-N"

"5F40A73F278C3142"

1

3

0

""

"0 0 0 0 0 0"

5.949

5.912

89

"ester 35 unfavorable_heavy_atom_count 20 bromine 34"

"91F6C0828DE5C785"

"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[C:6]1[Br:7])[NH2:8])[C:9]2=[CH:10][C:11](=[CH:12][C:13](=[CH:14]2)[CH3:15])[CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[C:6]1[Br:7])[N:8]2[C:39](=[C:37]([C:36](=[C:42]2[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[C:9]3=[CH:10][C:11](=[CH:12][C:13](=[CH:14]3)[CH3:15])[CH3:16]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C12H14BrN3/c1-7-4-8(2)6-10(5-7)16-12(14)11(13)9(3)15-16/h4-6H,14H2,1-3H3<>C22H26BrN3O2/c1-8-28-22(27)19-14(4)16(6)25(17(19)7)21-20(23)15(5)24-26(21)18-10-12(2)9-13(3)11-18/h9-11H,8H2,1-7H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AFDNSXLLALOQBQ-UHFFFAOYSA-N--JGMREVFKAPLXIM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YDIUPDSPLW-JGMREVFKAP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SLBNUGNELLISKPITN-NUHFFFADPSCTJSA"

"AFB5DB72D0ABAE60"

"CC1=N[N](C(=C1Br)N)C2=CC(=CC(=C2)C)C"

ENAMINE2019Q4

"EN300-07845"

"InChI=1S/C12H14BrN3/c1-7-4-8(2)6-10(5-7)16-12(14)11(13)9(3)15-16/h4-6H,14H2,1-3H3"

"InChIKey=AFDNSXLLALOQBQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-07845"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

1

"676AB77BDB392DA9_302E6EFDF39272DB_1031_UN"

"676AB77BDB392DA9"

"CC1=N[N](C(=C1Br)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC(=CC(=C4)C)C"

"C23H26BrN3O2"

456.3813

5

0

3

49.05

0.3913

594.672

0.5366

0.3333

1 0

3

29

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C23H26BrN3O2/c1-6-29-23(28)20-16(5)26(19-9-7-8-18(19)20)22-21(24)15(4)25-27(22)17-11-13(2)10-14(3)12-17/h10-12H,6-9H2,1-5H3"

"InChIKey=QUQGZLWJZJLRBI-UHFFFAOYSA-N"

"676AB77BDB392DA9"

1

3

0

""

"0 0 0 0 0 0"

5.757

5.952

96

"ester 35 unfavorable_heavy_atom_count 26.6667 bromine 34"

"FDF600148BC05313"

"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[C:6]1[Br:7])[NH2:8])[C:9]2=[CH:10][C:11](=[CH:12][C:13](=[CH:14]2)[CH3:15])[CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[C:6]1[Br:7])[N:8]2[C:41]3=[C:37]([C:36](=[C:43]2[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]3)[C:9]4=[CH:10][C:11](=[CH:12][C:13](=[CH:14]4)[CH3:15])[CH3:16]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H14BrN3/c1-7-4-8(2)6-10(5-7)16-12(14)11(13)9(3)15-16/h4-6H,14H2,1-3H3<>C23H26BrN3O2/c1-6-29-23(28)20-16(5)26(19-9-7-8-18(19)20)22-21(24)15(4)25-27(22)17-11-13(2)10-14(3)12-17/h10-12H,6-9H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AFDNSXLLALOQBQ-UHFFFAOYSA-N--QUQGZLWJZJLRBI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IWFUQDFJVX-QUQGZLWJZJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GLSWOQGMONDZNKGGJ-NUHFFFADPSCTJSA"

"AFB5DB72D0ABAE60"

"CC1=N[N](C(=C1Br)N)C2=CC(=CC(=C2)C)C"

ENAMINE2019Q4

"EN300-07845"

"InChI=1S/C12H14BrN3/c1-7-4-8(2)6-10(5-7)16-12(14)11(13)9(3)15-16/h4-6H,14H2,1-3H3"

"InChIKey=AFDNSXLLALOQBQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-07845"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

2

"C3E1E74642E785B0_E8C722BE2BB1A3E3_1031_UN"

"C3E1E74642E785B0"

"[N]2(C1=C(C=C(C=N1)Br)[N](=O)=O)C(=C(C(=C2C)C(OCC)=O)C)C"

"C15H16BrN3O4"

382.2131

4

0

5

89.94

0.3333

499.4407

0.7974

0

1 0

5

23

"0 0 0 0 0 0"

2

0

"InChI=1S/C15H16BrN3O4/c1-5-23-15(20)13-8(2)9(3)18(10(13)4)14-12(19(21)22)6-11(16)7-17-14/h6-7H,5H2,1-4H3"

"InChIKey=KUKOCCJULHUKDT-UHFFFAOYSA-N"

"C3E1E74642E785B0"

0

5

0

""

"0 0 0 0 0 0"

3.748

3.247

329

"abnormal_valence 100 ester 35 nitro 60 bromine 34"

"DE09D8655CFD5104"

"[NH2:1][C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[N:7]1)[Br:8])[N:9](=[O:10])=[O:11].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]([CH3:23])[C:24]([CH3:26])=O)[C:27]([CH3:29])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[N:7]1)[Br:8])[N:9](=[O:10])=[O:11])[C:24](=[C:22]([C:21](=[C:27]2[CH3:29])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH3:23])[CH3:26]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)<>C15H16BrN3O4/c1-5-23-15(20)13-8(2)9(3)18(10(13)4)14-12(19(21)22)6-11(16)7-17-14/h6-7H,5H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QOOCOFOGYRQPPN-UHFFFAOYSA-N--KUKOCCJULHUKDT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VAJGEHFWKB-KUKOCCJULH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MDUIYHDIMPLFLATYV-NUHFFFADPSCTJSA"

"3108D7F3F2F08CC4"

"NC1=C(C=C(C=N1)Br)[N](=O)=O"

ENAMINE2019Q4

"EN300-16708"

"InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)"

"InChIKey=QOOCOFOGYRQPPN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-16708"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

3

"F52791768E619820_AE93627CD1C9507F_1031_UN"

"F52791768E619820"

"[N]2(C1=C(C=C(C=N1)Br)[N](=O)=O)C3=C(C(=C2C)C(OCC)=O)CCC3"

"C16H16BrN3O4"

394.2241

4

0

5

89.94

0.375

541.9308

0.7844

0

1 0

5

24

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C16H16BrN3O4/c1-3-24-16(21)14-9(2)19(12-6-4-5-11(12)14)15-13(20(22)23)7-10(17)8-18-15/h7-8H,3-6H2,1-2H3"

"InChIKey=YFSQAQVPVYCDAR-UHFFFAOYSA-N"

"F52791768E619820"

0

5

0

""

"0 0 0 0 0 0"

3.556

3.287

329

"abnormal_valence 100 ester 35 nitro 60 bromine 34"

"89B881239A14C07E"

"[NH2:1][C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[N:7]1)[Br:8])[N:9](=[O:10])=[O:11].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]2[CH2:23][CH2:24][CH2:25][C:26]2=O)[C:28]([CH3:30])=O>>[N:1]2([C:2]1=[C:3]([CH:4]=[C:5]([CH:6]=[N:7]1)[Br:8])[N:9](=[O:10])=[O:11])[C:26]3=[C:22]([C:21](=[C:28]2[CH3:30])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH2:23][CH2:24][CH2:25]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)<>C16H16BrN3O4/c1-3-24-16(21)14-9(2)19(12-6-4-5-11(12)14)15-13(20(22)23)7-10(17)8-18-15/h7-8H,3-6H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QOOCOFOGYRQPPN-UHFFFAOYSA-N--YFSQAQVPVYCDAR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XUECORJNVN-YFSQAQVPVY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RCVMOHMNBBZMLOXJB-NUHFFFADPSCTJSA"

"3108D7F3F2F08CC4"

"NC1=C(C=C(C=N1)Br)[N](=O)=O"

ENAMINE2019Q4

"EN300-16708"

"InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)"

"InChIKey=QOOCOFOGYRQPPN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-16708"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

4

"6189C2FF946263BB_B1A6E46971721463_1031_UN"

"6189C2FF946263BB"

"CC2=CC=C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)[N]2C"

"C17H24N2O2"

288.3888

5

0

2

36.16

0.4706

373.8016

0.8336

0

0 0

2

21

"0 0 0 0 0 0"

2

0

"InChI=1S/C17H24N2O2/c1-7-21-17(20)16-12(3)13(4)19(14(16)5)10-15-9-8-11(2)18(15)6/h8-9H,7,10H2,1-6H3"

"InChIKey=JFSOFWNYKCKCAB-UHFFFAOYSA-N"

"6189C2FF946263BB"

0

1

0

""

"0 0 0 0 0 0"

3.073

2.94

35

"ester 35"

"E56AC32CB36DA62B"

"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH2:6][NH2:7])[N:8]1[CH3:9].[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]([CH3:29])[C:30]([CH3:32])=O)[C:33]([CH3:35])=O>>[CH3:1][C:2]2=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[C:30](=[C:28]([C:27](=[C:33]1[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32])[N:8]2[CH3:9]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3<>C17H24N2O2/c1-7-21-17(20)16-12(3)13(4)19(14(16)5)10-15-9-8-11(2)18(15)6/h8-9H,7,10H2,1-6H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KMUHAJOXPNPERW-UHFFFAOYSA-N--JFSOFWNYKCKCAB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MTPGICKPYY-JFSOFWNYKC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HVBUOKAMTBMOGBIMA-NUHFFFADPSCTJSA"

"68691124A8333B44"

"CC1=CC=C(CN)[N]1C"

ENAMINE2019Q4

"EN300-08579"

"InChI=1S/C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3"

"InChIKey=KMUHAJOXPNPERW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-08579"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

5

"D7FE9D0E0AFCEF9E_F7F2A4AB8B0AE7FF_1031_UN"

"D7FE9D0E0AFCEF9E"

"CC3=CC=C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)[N]3C"

"C18H24N2O2"

300.3998

5

0

2

36.16

0.5

413.8913

0.837

0

0 0

2

22

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C18H24N2O2/c1-5-22-18(21)17-13(3)20(16-8-6-7-15(16)17)11-14-10-9-12(2)19(14)4/h9-10H,5-8,11H2,1-4H3"

"InChIKey=KCHNLCAWNMKDTO-UHFFFAOYSA-N"

"D7FE9D0E0AFCEF9E"

0

2

0

""

"0 0 0 0 0 0"

2.881

2.98

35

"ester 35"

"B01F3D6F3DE67185"

"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH2:6][NH2:7])[N:8]1[CH3:9].[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]2[CH2:29][CH2:30][CH2:31][C:32]2=O)[C:34]([CH3:36])=O>>[CH3:1][C:2]3=[CH:3][CH:4]=[C:5]([CH2:6][N:7]1[C:32]2=[C:28]([C:27](=[C:34]1[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]2)[N:8]3[CH3:9]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3<>C18H24N2O2/c1-5-22-18(21)17-13(3)20(16-8-6-7-15(16)17)11-14-10-9-12(2)19(14)4/h9-10H,5-8,11H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KMUHAJOXPNPERW-UHFFFAOYSA-N--KCHNLCAWNMKDTO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IBGHYKPUJC-KCHNLCAWNM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PVJFSUZOYMDULGYYJ-NUHFFFADPSCTJSA"

"68691124A8333B44"

"CC1=CC=C(CN)[N]1C"

ENAMINE2019Q4

"EN300-08579"

"InChI=1S/C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3"

"InChIKey=KMUHAJOXPNPERW-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-08579"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

6

"191A14F66B464465_52D4B3F8D5C6C1CA_1031_UN"

"191A14F66B464465"

"CC2=NN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)O2"

"C13H17N3O3"

263.2956

4

0

5

70.15

0.4615

339.0951

0.8354

0

2 0

5

19

"0 0 0 0 0 0"

2

0

"InChI=1S/C13H17N3O3/c1-6-18-12(17)11-7(2)8(3)16(9(11)4)13-15-14-10(5)19-13/h6H2,1-5H3"

"InChIKey=VORRRTFMSYZMLJ-UHFFFAOYSA-N"

"191A14F66B464465"

0

null

0

""

"0 0 0 0 0 0"

3.227

null

85

"plus 50 ester 35"

"C1C1342806949200"

"[CH3:1][C:2]1=[N:3][N:4]=[C:5]([NH2:6])[O:7]1.[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]([CH3:20])[C:21]([CH3:23])=O)[C:24]([CH3:26])=O>>[CH3:1][C:2]2=[N:3][N:4]=[C:5]([N:6]1[C:21](=[C:19]([C:18](=[C:24]1[CH3:26])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH3:20])[CH3:23])[O:7]2"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C3H5N3O/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)<>C13H17N3O3/c1-6-18-12(17)11-7(2)8(3)16(9(11)4)13-15-14-10(5)19-13/h6H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XPXWYVCQCNFIIJ-UHFFFAOYSA-N--VORRRTFMSYZMLJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LPRDGDVQWX-VORRRTFMSY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZMXMDAOGKRPFELSTC-NUHFFFADPSCTJSA"

"8B1B46B50C87EEED"

"CC1=NN=C(N)O1"

ENAMINE2019Q4

"EN300-07654"

"InChI=1S/C3H5N3O/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)"

"InChIKey=XPXWYVCQCNFIIJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-07654"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

7

"02CCB8C37A4BC4AE_1480F33A2FBE3256_1031_UN"

"02CCB8C37A4BC4AE"

"CC3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)O3"

"C14H17N3O3"

275.3066

4

0

5

70.15

0.5

378.6756

0.8456

0

2 0

5

20

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C14H17N3O3/c1-4-19-13(18)12-8(2)17(11-7-5-6-10(11)12)14-16-15-9(3)20-14/h4-7H2,1-3H3"

"InChIKey=DJLIWTNJGPGIRW-UHFFFAOYSA-N"

"02CCB8C37A4BC4AE"

0

null

0

""

"0 0 0 0 0 0"

3.035

null

85

"plus 50 ester 35"

"22330579B6537615"

"[CH3:1][C:2]1=[N:3][N:4]=[C:5]([NH2:6])[O:7]1.[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]2[CH2:20][CH2:21][CH2:22][C:23]2=O)[C:25]([CH3:27])=O>>[CH3:1][C:2]3=[N:3][N:4]=[C:5]([N:6]1[C:23]2=[C:19]([C:18](=[C:25]1[CH3:27])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH2:20][CH2:21][CH2:22]2)[O:7]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C3H5N3O/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)<>C14H17N3O3/c1-4-19-13(18)12-8(2)17(11-7-5-6-10(11)12)14-16-15-9(3)20-14/h4-7H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XPXWYVCQCNFIIJ-UHFFFAOYSA-N--DJLIWTNJGPGIRW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VIXURFYDDK-DJLIWTNJGP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LTJQJLDGLPWKPPFZV-NUHFFFADPSCTJSA"

"8B1B46B50C87EEED"

"CC1=NN=C(N)O1"

ENAMINE2019Q4

"EN300-07654"

"InChI=1S/C3H5N3O/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)"

"InChIKey=XPXWYVCQCNFIIJ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-07654"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

8

"E0FA6949C10AF644_714279E842FB4266_1031_UN"

"E0FA6949C10AF644"

"[N]2(CCSCC1=CC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C"

"C19H25NO2S"

331.472

8

0

3

56.53

0.4211

370.3811

0.7107

0.5

0 0

3

23

"0 0 0 0 0 0"

2

0

"InChI=1S/C19H25NO2S/c1-5-22-19(21)18-14(2)15(3)20(16(18)4)11-12-23-13-17-9-7-6-8-10-17/h6-10H,5,11-13H2,1-4H3"

"InChIKey=ILPJIAKARAHKSB-UHFFFAOYSA-N"

"E0FA6949C10AF644"

0

3

0

""

"0 0 0 0 0 0"

4.497

4.165

35

"ester 35"

"616D56F781DD5DDD"

"[NH2:1][CH2:2][CH2:3][S:4][CH2:5][C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=[CH:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]2([CH2:2][CH2:3][S:4][CH2:5][C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=[CH:11]1)[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2<>C19H25NO2S/c1-5-22-19(21)18-14(2)15(3)20(16(18)4)11-12-23-13-17-9-7-6-8-10-17/h6-10H,5,11-13H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PNCWHIAZZSDHPU-UHFFFAOYSA-N--ILPJIAKARAHKSB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KVIPRRNOVW-ILPJIAKARA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BYEMOSOJMWSQCVINE-NUHFFFADPSCTJSA"

"A88D8CA59BBA6D41"

"NCCSCC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-13054"

"InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2"

"InChIKey=PNCWHIAZZSDHPU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13054"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

9

"F14150985D07F2DA_3716392AB883B1FA_1031_UN"

"F14150985D07F2DA"

"[N]2(CCSCC1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3"

"C20H25NO2S"

343.483

8

0

3

56.53

0.45

410.443

0.7104

0.5

0 0

3

24

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C20H25NO2S/c1-3-23-20(22)19-15(2)21(18-11-7-10-17(18)19)12-13-24-14-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-14H2,1-2H3"

"InChIKey=YYSXEMWUGQVAAB-UHFFFAOYSA-N"

"F14150985D07F2DA"

0

3

0

""

"0 0 0 0 0 0"

4.305

4.205

35

"ester 35"

"AB2930340518A89C"

"[NH2:1][CH2:2][CH2:3][S:4][CH2:5][C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=[CH:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[N:1]2([CH2:2][CH2:3][S:4][CH2:5][C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=[CH:11]1)[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]3"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2<>C20H25NO2S/c1-3-23-20(22)19-15(2)21(18-11-7-10-17(18)19)12-13-24-14-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-14H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PNCWHIAZZSDHPU-UHFFFAOYSA-N--YYSXEMWUGQVAAB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OYOJCSUINY-YYSXEMWUGQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=KVRJYBINZMIPJZZUT-NUHFFFADPSCTJSA"

"A88D8CA59BBA6D41"

"NCCSCC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-13054"

"InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2"

"InChIKey=PNCWHIAZZSDHPU-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13054"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

10

"9C0E90730795BDCE_122D5ED8CEDD98D4_1031_UN"

"9C0E90730795BDCE"

"CC3=C(C)C1=C(N=CN=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)[N]3CC4=CC=CC=C4"

"C25H28N4O2"

416.5218

6

0

4

61.94

0.32

624.6432

0.4972

0.25

2 0

4

31

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C25H28N4O2/c1-7-31-25(30)21-16(3)18(5)29(19(21)6)24-22-15(2)17(4)28(23(22)26-14-27-24)13-20-11-9-8-10-12-20/h8-12,14H,7,13H2,1-6H3"

"InChIKey=KHPTXAHJZVWKQW-UHFFFAOYSA-N"

"9C0E90730795BDCE"

1

5

0

""

"0 0 0 0 0 0"

5.292

4.411

125

"plus 50 ester 35 unfavorable_heavy_atom_count 40"

"5460FC7D83EDC690"

"[CH3:1][C:2]2=[C:3]([CH3:4])[C:5]1=[C:6]([N:7]=[CH:8][N:9]=[C:10]1[NH2:11])[N:12]2[CH2:13][C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]([CH3:43])[C:44]([CH3:46])=O)[C:47]([CH3:49])=O>>[CH3:1][C:2]3=[C:3]([CH3:4])[C:5]1=[C:6]([N:7]=[CH:8][N:9]=[C:10]1[N:11]2[C:44](=[C:42]([C:41](=[C:47]2[CH3:49])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH3:43])[CH3:46])[N:12]3[CH2:13][C:14]4=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)<>C25H28N4O2/c1-7-31-25(30)21-16(3)18(5)29(19(21)6)24-22-15(2)17(4)28(23(22)26-14-27-24)13-20-11-9-8-10-12-20/h8-12,14H,7,13H2,1-6H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WVJFFHQKDQYWCI-UHFFFAOYSA-N--KHPTXAHJZVWKQW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QRESVTVNMJ-KHPTXAHJZV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IZTOUXIBTNRHCUKUW-NUHFFFADPSCTJSA"

"CBE2AB95179CB7F3"

"CC2=C(C)C1=C(N=CN=C1N)[N]2CC3=CC=CC=C3"

ENAMINE2019Q4

"EN300-12852"

"InChI=1S/C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)"

"InChIKey=WVJFFHQKDQYWCI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12852"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

11

"6317498DB356FB31_54791E1A34A56B48_1031_UN"

"6317498DB356FB31"

"CC4=C(C)C1=C(N=CN=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)[N]4CC5=CC=CC=C5"

"C26H28N4O2"

428.5328

6

0

4

61.94

0.3462

668.2123

0.4943

0.25

2 0

4

32

"0 0 0 0 0 0"

3

5

4

1

"InChI=1S/C26H28N4O2/c1-5-32-26(31)23-18(4)30(21-13-9-12-20(21)23)25-22-16(2)17(3)29(24(22)27-15-28-25)14-19-10-7-6-8-11-19/h6-8,10-11,15H,5,9,12-14H2,1-4H3"

"InChIKey=MRMSKOKXEDXUKT-UHFFFAOYSA-N"

"6317498DB356FB31"

1

5

0

""

"0 0 0 0 0 0"

5.1

4.451

132

"plus 50 ester 35 unfavorable_heavy_atom_count 46.6667"

"24AF1A02A4113A56"

"[CH3:1][C:2]2=[C:3]([CH3:4])[C:5]1=[C:6]([N:7]=[CH:8][N:9]=[C:10]1[NH2:11])[N:12]2[CH2:13][C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]4[CH2:43][CH2:44][CH2:45][C:46]4=O)[C:48]([CH3:50])=O>>[CH3:1][C:2]4=[C:3]([CH3:4])[C:5]1=[C:6]([N:7]=[CH:8][N:9]=[C:10]1[N:11]2[C:46]3=[C:42]([C:41](=[C:48]2[CH3:50])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH2:43][CH2:44][CH2:45]3)[N:12]4[CH2:13][C:14]5=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]5"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)<>C26H28N4O2/c1-5-32-26(31)23-18(4)30(21-13-9-12-20(21)23)25-22-16(2)17(3)29(24(22)27-15-28-25)14-19-10-7-6-8-11-19/h6-8,10-11,15H,5,9,12-14H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WVJFFHQKDQYWCI-UHFFFAOYSA-N--MRMSKOKXEDXUKT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LOZBMGZUCI-MRMSKOKXED-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XAIWKYRCFXXFPYSWZ-NUHFFFADPSCTJSA"

"CBE2AB95179CB7F3"

"CC2=C(C)C1=C(N=CN=C1N)[N]2CC3=CC=CC=C3"

ENAMINE2019Q4

"EN300-12852"

"InChI=1S/C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)"

"InChIKey=WVJFFHQKDQYWCI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12852"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

12

"A4D93AA1E8A0F0DD_30984A786068DD1A_1031_UN"

"A4D93AA1E8A0F0DD"

"CCCC2=NN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2"

"C15H21N3O2S"

307.4098

6

0

5

85.25

0.5333

368.8279

0.7304

0

2 0

5

21

"0 0 0 0 0 0"

2

0

"InChI=1S/C15H21N3O2S/c1-6-8-12-16-17-15(21-12)18-10(4)9(3)13(11(18)5)14(19)20-7-2/h6-8H2,1-5H3"

"InChIKey=FUKDFZQSCQAIGZ-UHFFFAOYSA-N"

"A4D93AA1E8A0F0DD"

0

null

0

""

"0 0 0 0 0 0"

3.914

null

85

"plus 50 ester 35"

"F2547E7762527941"

"[CH3:1][CH2:2][CH2:3][C:4]1=[N:5][N:6]=[C:7]([NH2:8])[S:9]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]([CH3:26])[C:27]([CH3:29])=O)[C:30]([CH3:32])=O>>[CH3:1][CH2:2][CH2:3][C:4]2=[N:5][N:6]=[C:7]([N:8]1[C:27](=[C:25]([C:24](=[C:30]1[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29])[S:9]2"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H9N3S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)<>C15H21N3O2S/c1-6-8-12-16-17-15(21-12)18-10(4)9(3)13(11(18)5)14(19)20-7-2/h6-8H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NLQURINLKRAGIF-UHFFFAOYSA-N--FUKDFZQSCQAIGZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GDBIDFLUZR-FUKDFZQSCQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HYQHHZPKIUPQGFJHE-NUHFFFADPSCTJSA"

"E957BF35B929F23D"

"CCCC1=NN=C(N)S1"

ENAMINE2019Q4

"EN300-11549"

"InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)"

"InChIKey=NLQURINLKRAGIF-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-11549"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

13

"2F8C754C6EEC0684_76CC0ABA9A102E86_1031_UN"

"2F8C754C6EEC0684"

"CCCC3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)S3"

"C16H21N3O2S"

319.4208

6

0

5

85.25

0.5625

408.8522

0.7316

0

2 0

5

22

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C16H21N3O2S/c1-4-7-13-17-18-16(22-13)19-10(3)14(15(20)21-5-2)11-8-6-9-12(11)19/h4-9H2,1-3H3"

"InChIKey=PLPJNPGFGPZLJN-UHFFFAOYSA-N"

"2F8C754C6EEC0684"

0

null

0

""

"0 0 0 0 0 0"

3.722

null

85

"plus 50 ester 35"

"53A9C0448F90471C"

"[CH3:1][CH2:2][CH2:3][C:4]1=[N:5][N:6]=[C:7]([NH2:8])[S:9]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]2[CH2:26][CH2:27][CH2:28][C:29]2=O)[C:31]([CH3:33])=O>>[CH3:1][CH2:2][CH2:3][C:4]3=[N:5][N:6]=[C:7]([N:8]1[C:29]2=[C:25]([C:24](=[C:31]1[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]2)[S:9]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H9N3S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)<>C16H21N3O2S/c1-4-7-13-17-18-16(22-13)19-10(3)14(15(20)21-5-2)11-8-6-9-12(11)19/h4-9H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NLQURINLKRAGIF-UHFFFAOYSA-N--PLPJNPGFGPZLJN-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YFQDNXWHVR-PLPJNPGFGP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=XCASKHCTIFIKNJCWZ-NUHFFFADPSCTJSA"

"E957BF35B929F23D"

"CCCC1=NN=C(N)S1"

ENAMINE2019Q4

"EN300-11549"

"InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)"

"InChIKey=NLQURINLKRAGIF-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-11549"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

14

"E87F2C0993E569F7_65B77B60D32057B2_1031_UN"

"E87F2C0993E569F7"

"[N]3(C1=CC=N[N]1CC2=CC=CO2)C(=C(C(=C3C)C(OCC)=O)C)C"

"C18H21N3O3"

327.3822

6

0

4

62.19

0.3333

447.2249

0.7218

0

1 0

4

24

"0 0 0 0 0 0"

3

0

"InChI=1S/C18H21N3O3/c1-5-23-18(22)17-12(2)13(3)21(14(17)4)16-8-9-19-20(16)11-15-7-6-10-24-15/h6-10H,5,11H2,1-4H3"

"InChIKey=OJWVQTROIUHRNB-UHFFFAOYSA-N"

"E87F2C0993E569F7"

0

null

0

""

"0 0 0 0 0 0"

3.056

null

85

"ester 35 furan 50"

"6A9246E7E9D508BB"

"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][O:12]2.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]([CH3:29])[C:30]([CH3:32])=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][O:12]2)[C:30](=[C:28]([C:27](=[C:33]3[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H9N3O/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2<>C18H21N3O3/c1-5-23-18(22)17-12(2)13(3)21(14(17)4)16-8-9-19-20(16)11-15-7-6-10-24-15/h6-10H,5,11H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CZTODPMGIIIPHN-UHFFFAOYSA-N--OJWVQTROIUHRNB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VIADWAPZEX-OJWVQTROIU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=FZYPDTPEHZSSKXJGB-NUHFFFADPSCTJSA"

"BC788E2D0A617895"

"NC1=CC=N[N]1CC2=CC=CO2"

ENAMINE2019Q4

"EN300-11211"

"InChI=1S/C8H9N3O/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2"

"InChIKey=CZTODPMGIIIPHN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-11211"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

15

"0D5E86F1B1A609F4_23E33BA22958A42E_1031_UN"

"0D5E86F1B1A609F4"

"[N]3(C1=CC=N[N]1CC2=CC=CO2)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C19H21N3O3"

339.3932

6

0

4

62.19

0.3684

488.5348

0.7163

0

1 0

4

25

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C19H21N3O3/c1-3-24-19(23)18-13(2)22(16-8-4-7-15(16)18)17-9-10-20-21(17)12-14-6-5-11-25-14/h5-6,9-11H,3-4,7-8,12H2,1-2H3"

"InChIKey=JRCUQXPXCZNENF-UHFFFAOYSA-N"

"0D5E86F1B1A609F4"

0

null

0

""

"0 0 0 0 0 0"

2.864

null

85

"ester 35 furan 50"

"72BC6C8294296F8D"

"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][O:12]2.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]3[CH2:29][CH2:30][CH2:31][C:32]3=O)[C:34]([CH3:36])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][CH:10]=[CH:11][O:12]2)[C:32]4=[C:28]([C:27](=[C:34]3[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H9N3O/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2<>C19H21N3O3/c1-3-24-19(23)18-13(2)22(16-8-4-7-15(16)18)17-9-10-20-21(17)12-14-6-5-11-25-14/h5-6,9-11H,3-4,7-8,12H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CZTODPMGIIIPHN-UHFFFAOYSA-N--JRCUQXPXCZNENF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HUBDSHUQUB-JRCUQXPXCZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=LRNSBYRBFXMIRIUJB-NUHFFFADPSCTJSA"

"BC788E2D0A617895"

"NC1=CC=N[N]1CC2=CC=CO2"

ENAMINE2019Q4

"EN300-11211"

"InChI=1S/C8H9N3O/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2"

"InChIKey=CZTODPMGIIIPHN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-11211"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

16

"C39E0B5A22399282_83793C8F614A333E_1031_UN"

"C39E0B5A22399282"

"CC(CCC1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)NC(=O)C"

"C25H31N3O3S"

453.5982

9

1

5

101.46

0.4

639.9217

0.4901

0.3333

1 0

6

32

"1 0 1 0 0 0"

3

0

"InChI=1S/C25H31N3O3S/c1-7-31-24(30)23-16(3)17(4)28(18(23)5)25-27-22(14-32-25)21-12-10-20(11-13-21)9-8-15(2)26-19(6)29/h10-15H,7-9H2,1-6H3,(H,26,29)"

"InChIKey=BNDGGBLSDKSVMK-UHFFFAOYSA-N"

"C39E0B5A22399282"

0

null

0

""

"0 0 0 0 0 0"

4.792

null

82

"ester 35 unfavorable_heavy_atom_count 46.6667"

"088A54764A722C75"

"[CH3:1][CH:2]([CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16])[NH:17][C:18](=[O:19])[CH3:20].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][CH:2]([CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[C:48](=[C:46]([C:45](=[C:51]3[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[NH:17][C:18](=[O:19])[CH3:20]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{14 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C15H19N3OS/c1-10(17-11(2)19)3-4-12-5-7-13(8-6-12)14-9-20-15(16)18-14/h5-10H,3-4H2,1-2H3,(H2,16,18)(H,17,19)<>C25H31N3O3S/c1-7-31-24(30)23-16(3)17(4)28(18(23)5)25-27-22(14-32-25)21-12-10-20(11-13-21)9-8-15(2)26-19(6)29/h10-15H,7-9H2,1-6H3,(H,26,29)/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UMRUUPHABGOWJG-UHFFFAOYSA-N--BNDGGBLSDKSVMK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HKNWSLUOTY-BNDGGBLSDK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CGEOVBOKJXDWEOGQQ-NUHFFFADPSCTJSA"

"5AB6C9C2B80B1C19"

"CC(CCC1=CC=C(C=C1)C2=CSC(=N2)N)NC(=O)C"

ENAMINE2019Q4

"EN300-12992"

"InChI=1S/C15H19N3OS/c1-10(17-11(2)19)3-4-12-5-7-13(8-6-12)14-9-20-15(16)18-14/h5-10H,3-4H2,1-2H3,(H2,16,18)(H,17,19)"

"InChIKey=UMRUUPHABGOWJG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12992"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

17

"1130AA1BA6650EBA_C52D7C4D9B32C0A2_1031_UN"

"1130AA1BA6650EBA"

"CC(CCC1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)NC(=O)C"

"C26H31N3O3S"

465.6092

9

1

5

101.46

0.4231

683.6933

0.4838

0.3333

1 0

6

33

"1 0 1 0 0 0"

3

4

3

1

"InChI=1S/C26H31N3O3S/c1-5-32-25(31)24-17(3)29(23-8-6-7-21(23)24)26-28-22(15-33-26)20-13-11-19(12-14-20)10-9-16(2)27-18(4)30/h11-16H,5-10H2,1-4H3,(H,27,30)"

"InChIKey=RNVUBQBJBKGOAJ-UHFFFAOYSA-N"

"1130AA1BA6650EBA"

0

null

0

""

"0 0 0 0 0 0"

4.6

null

88

"ester 35 unfavorable_heavy_atom_count 53.3333"

"CE9850F5AFF1BBAC"

"[CH3:1][CH:2]([CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16])[NH:17][C:18](=[O:19])[CH3:20].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]3[CH2:47][CH2:48][CH2:49][C:50]3=O)[C:52]([CH3:54])=O>>[CH3:1][CH:2]([CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[C:50]4=[C:46]([C:45](=[C:52]3[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]4)[NH:17][C:18](=[O:19])[CH3:20]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{14 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C15H19N3OS/c1-10(17-11(2)19)3-4-12-5-7-13(8-6-12)14-9-20-15(16)18-14/h5-10H,3-4H2,1-2H3,(H2,16,18)(H,17,19)<>C26H31N3O3S/c1-5-32-25(31)24-17(3)29(23-8-6-7-21(23)24)26-28-22(15-33-26)20-13-11-19(12-14-20)10-9-16(2)27-18(4)30/h11-16H,5-10H2,1-4H3,(H,27,30)/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UMRUUPHABGOWJG-UHFFFAOYSA-N--RNVUBQBJBKGOAJ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VYDGEOFMIW-RNVUBQBJBK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OYFNXKYYAURCOEQRJ-NUHFFFADPSCTJSA"

"5AB6C9C2B80B1C19"

"CC(CCC1=CC=C(C=C1)C2=CSC(=N2)N)NC(=O)C"

ENAMINE2019Q4

"EN300-12992"

"InChI=1S/C15H19N3OS/c1-10(17-11(2)19)3-4-12-5-7-13(8-6-12)14-9-20-15(16)18-14/h5-10H,3-4H2,1-2H3,(H2,16,18)(H,17,19)"

"InChIKey=UMRUUPHABGOWJG-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12992"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

18

"166D8CD1E7409385_1EC024756473E6A1_1031_UN"

"166D8CD1E7409385"

"[N]4(C1=NC(=CS1)C3=CC2=C(C=CC=C2)O3)C(=C(C(=C4C)C(OCC)=O)C)C"

"C21H20N2O3S"

380.4606

5

0

5

85.5

0.2381

547.5198

0.5295

0.25

1 0

5

27

"0 0 0 0 0 0"

3

4

0

"InChI=1S/C21H20N2O3S/c1-5-25-20(24)19-12(2)13(3)23(14(19)4)21-22-16(11-27-21)18-10-15-8-6-7-9-17(15)26-18/h6-11H,5H2,1-4H3"

"InChIKey=VLEQTCOTTKHOMC-UHFFFAOYSA-N"

"166D8CD1E7409385"

0

null

0

""

"0 0 0 0 0 0"

4.474

null

98

"ester 35 unfavorable_heavy_atom_count 13.3333 furan 50"

"64367BAD55E58354"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[O:15]3.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[O:15]3)[C:32](=[C:30]([C:29](=[C:35]4[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)<>C21H20N2O3S/c1-5-25-20(24)19-12(2)13(3)23(14(19)4)21-22-16(11-27-21)18-10-15-8-6-7-9-17(15)26-18/h6-11H,5H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IQIAVCUUQIGJPO-UHFFFAOYSA-N--VLEQTCOTTKHOMC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-BSDWVGFHKB-VLEQTCOTTK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=OCGHJKVBKODUFUFFE-NUHFFFADPSCTJSA"

"C70FD138BD32C986"

"NC1=NC(=CS1)C3=CC2=C(C=CC=C2)O3"

ENAMINE2019Q4

"EN300-02267"

"InChI=1S/C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)"

"InChIKey=IQIAVCUUQIGJPO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-02267"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

19

"B3B1C0149EB35F85_589464B79E0B153D_1031_UN"

"B3B1C0149EB35F85"

"[N]4(C1=NC(=CS1)C3=CC2=C(C=CC=C2)O3)C5=C(C(=C4C)C(OCC)=O)CCC5"

"C22H20N2O3S"

392.4716

5

0

5

85.5

0.2727

590.1292

0.5239

0.25

1 0

5

28

"0 0 0 0 0 0"

3

5

4

1

"InChI=1S/C22H20N2O3S/c1-3-26-21(25)20-13(2)24(17-9-6-8-15(17)20)22-23-16(12-28-22)19-11-14-7-4-5-10-18(14)27-19/h4-5,7,10-12H,3,6,8-9H2,1-2H3"

"InChIKey=JAQQMMCZVBYPJE-UHFFFAOYSA-N"

"B3B1C0149EB35F85"

0

null

0

""

"0 0 0 0 0 0"

4.282

null

105

"ester 35 unfavorable_heavy_atom_count 20 furan 50"

"7FEFC93D46DB546E"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[O:15]3.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]4[CH2:31][CH2:32][CH2:33][C:34]4=O)[C:36]([CH3:38])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[O:15]3)[C:34]5=[C:30]([C:29](=[C:36]4[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]5"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)<>C22H20N2O3S/c1-3-26-21(25)20-13(2)24(17-9-6-8-15(17)20)22-23-16(12-28-22)19-11-14-7-4-5-10-18(14)27-19/h4-5,7,10-12H,3,6,8-9H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IQIAVCUUQIGJPO-UHFFFAOYSA-N--JAQQMMCZVBYPJE-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MJFYKXWVGD-JAQQMMCZVB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IEYWGVIKIMWNBXSQW-NUHFFFADPSCTJSA"

"C70FD138BD32C986"

"NC1=NC(=CS1)C3=CC2=C(C=CC=C2)O3"

ENAMINE2019Q4

"EN300-02267"

"InChI=1S/C11H8N2OS/c12-11-13-8(6-15-11)10-5-7-3-1-2-4-9(7)14-10/h1-6H,(H2,12,13)"

"InChIKey=IQIAVCUUQIGJPO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-02267"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

20

"F8025ECDFE597A68_619E1DE24AF99BC1_1031_UN"

"F8025ECDFE597A68"

"[N]4(C3=NC1=C(C=CC(=C1)[S](=O)(=O)N2CCOCC2)O3)C(=C(C(=C4C)C(OCC)=O)C)C"

"C21H25N3O6S"

447.505

6

0

8

112.25

0.4286

752.7043

0.6015

0.3333

2 0

8

31

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C21H25N3O6S/c1-5-29-20(25)19-13(2)14(3)24(15(19)4)21-22-17-12-16(6-7-18(17)30-21)31(26,27)23-8-10-28-11-9-23/h6-7,12H,5,8-11H2,1-4H3"

"InChIKey=GYMXAGBMUULKFD-UHFFFAOYSA-N"

"F8025ECDFE597A68"

0

null

0

""

"0 0 0 0 0 0"

1.947

null

125

"plus 50 ester 35 unfavorable_heavy_atom_count 40"

"233540F36C96DE23"

"[NH2:1][C:2]3=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[O:19]3.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[N:1]4([C:2]3=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[O:19]3)[C:41](=[C:39]([C:38](=[C:44]4[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)<>C21H25N3O6S/c1-5-29-20(25)19-13(2)14(3)24(15(19)4)21-22-17-12-16(6-7-18(17)30-21)31(26,27)23-8-10-28-11-9-23/h6-7,12H,5,8-11H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WXFJVTBRUSNYSR-UHFFFAOYSA-N--GYMXAGBMUULKFD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RKJSSJDMHD-GYMXAGBMUU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UEPRCULOXUAWSRUMZ-NUHFFFADPSCTJSA"

"B851E8AF93B8B4E6"

"NC3=NC1=C(C=CC(=C1)[S](=O)(=O)N2CCOCC2)O3"

ENAMINE2019Q4

"EN300-13341"

"InChI=1S/C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)"

"InChIKey=WXFJVTBRUSNYSR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13341"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

21

"4585659748936EC5_27CA5D20B081685D_1031_UN"

"4585659748936EC5"

"[N]4(C3=NC1=C(C=CC(=C1)[S](=O)(=O)N2CCOCC2)O3)C5=C(C(=C4C)C(OCC)=O)CCC5"

"C22H25N3O6S"

459.516

6

0

8

112.25

0.4545

797.9781

0.5857

0.3333

2 0

8

32

"0 0 0 0 0 0"

3

5

3

2

"InChI=1S/C22H25N3O6S/c1-3-30-21(26)20-14(2)25(18-6-4-5-16(18)20)22-23-17-13-15(7-8-19(17)31-22)32(27,28)24-9-11-29-12-10-24/h7-8,13H,3-6,9-12H2,1-2H3"

"InChIKey=CVBXEJHQWXVQAD-UHFFFAOYSA-N"

"4585659748936EC5"

0

null

0

""

"0 0 0 0 0 0"

1.755

null

132

"plus 50 ester 35 unfavorable_heavy_atom_count 46.6667"

"59812C1C434F6BAE"

"[NH2:1][C:2]3=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[O:19]3.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]4[CH2:40][CH2:41][CH2:42][C:43]4=O)[C:45]([CH3:47])=O>>[N:1]4([C:2]3=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[S:10](=[O:11])(=[O:12])[N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[O:19]3)[C:43]5=[C:39]([C:38](=[C:45]4[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]5"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H25N3O6S/c1-3-30-21(26)20-14(2)25(18-6-4-5-16(18)20)22-23-17-13-15(7-8-19(17)31-22)32(27,28)24-9-11-29-12-10-24/h7-8,13H,3-6,9-12H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-WXFJVTBRUSNYSR-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CVBXEJHQWXVQAD-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FVUQPGLMBR-CVBXEJHQWX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MAACXYZJKXRIIVCOE-NUHFFFADPSCTJSA"

"B851E8AF93B8B4E6"

"NC3=NC1=C(C=CC(=C1)[S](=O)(=O)N2CCOCC2)O3"

ENAMINE2019Q4

"EN300-13341"

"InChI=1S/C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)"

"InChIKey=WXFJVTBRUSNYSR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13341"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

22

"3F8CFF8A4EA61CB4_910E48CD302094E1_1031_UN"

"3F8CFF8A4EA61CB4"

"CCNC(=S)[N]1N=CC(=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C(=O)OCC"

"C19H26N4O4S"

406.4988

8

1

6

119.47

0.4737

590.2809

0.6606

0

1 0

7

28

"0 0 0 0 0 0"

2

0

"InChI=1S/C19H26N4O4S/c1-7-20-19(28)23-16(14(10-21-23)17(24)26-8-2)22-12(5)11(4)15(13(22)6)18(25)27-9-3/h10H,7-9H2,1-6H3,(H,20,28)"

"InChIKey=RFZRVLBLNOELNK-UHFFFAOYSA-N"

"3F8CFF8A4EA61CB4"

0

5

0

""

"0 0 0 0 0 0"

3.002

3.387

290

"acyl_aromatic_nn 100 acyl_arom_n 100 ester 70 unfavorable_heavy_atom_count 20"

"DC2F6FB35AD95B11"

"[CH3:1][CH2:2][NH:3][C:4](=[S:5])[N:6]1[N:7]=[CH:8][C:9](=[C:10]1[NH2:11])[C:12](=[O:13])[O:14][CH2:15][CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH2:2][NH:3][C:4](=[S:5])[N:6]1[N:7]=[CH:8][C:9](=[C:10]1[N:11]2[C:39](=[C:37]([C:36](=[C:42]2[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[C:12](=[O:13])[O:14][CH2:15][CH3:16]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H14N4O2S/c1-3-11-9(16)13-7(10)6(5-12-13)8(14)15-4-2/h5H,3-4,10H2,1-2H3,(H,11,16)<>C19H26N4O4S/c1-7-20-19(28)23-16(14(10-21-23)17(24)26-8-2)22-12(5)11(4)15(13(22)6)18(25)27-9-3/h10H,7-9H2,1-6H3,(H,20,28)/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PXFQGBKUXITKEN-UHFFFAOYSA-N--RFZRVLBLNOELNK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NLLGZAWAZQ-RFZRVLBLNO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SLBOJGFNSWLMEBIVW-NUHFFFADPSCTJSA"

"48C1BD80E961BBC6"

"CCNC(=S)[N]1N=CC(=C1N)C(=O)OCC"

ENAMINE2019Q4

"EN300-13398"

"InChI=1S/C9H14N4O2S/c1-3-11-9(16)13-7(10)6(5-12-13)8(14)15-4-2/h5H,3-4,10H2,1-2H3,(H,11,16)"

"InChIKey=PXFQGBKUXITKEN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13398"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

23

"6D4F8FE6C4AEC849_D75A080FCA58677D_1031_UN"

"6D4F8FE6C4AEC849"

"CCNC(=S)[N]1N=CC(=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(=O)OCC"

"C20H26N4O4S"

418.5098

8

1

6

119.47

0.5

633.6025

0.6463

0

1 0

7

29

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C20H26N4O4S/c1-5-21-20(29)24-17(14(11-22-24)18(25)27-6-2)23-12(4)16(19(26)28-7-3)13-9-8-10-15(13)23/h11H,5-10H2,1-4H3,(H,21,29)"

"InChIKey=PQMPELCIYCNQDX-UHFFFAOYSA-N"

"6D4F8FE6C4AEC849"

0

5

0

""

"0 0 0 0 0 0"

2.81

3.427

297

"acyl_aromatic_nn 100 acyl_arom_n 100 ester 70 unfavorable_heavy_atom_count 26.6667"

"1B8A2F84860BEFDF"

"[CH3:1][CH2:2][NH:3][C:4](=[S:5])[N:6]1[N:7]=[CH:8][C:9](=[C:10]1[NH2:11])[C:12](=[O:13])[O:14][CH2:15][CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]2[CH2:38][CH2:39][CH2:40][C:41]2=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][NH:3][C:4](=[S:5])[N:6]1[N:7]=[CH:8][C:9](=[C:10]1[N:11]2[C:41]3=[C:37]([C:36](=[C:43]2[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]3)[C:12](=[O:13])[O:14][CH2:15][CH3:16]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H14N4O2S/c1-3-11-9(16)13-7(10)6(5-12-13)8(14)15-4-2/h5H,3-4,10H2,1-2H3,(H,11,16)<>C20H26N4O4S/c1-5-21-20(29)24-17(14(11-22-24)18(25)27-6-2)23-12(4)16(19(26)28-7-3)13-9-8-10-15(13)23/h11H,5-10H2,1-4H3,(H,21,29)/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PXFQGBKUXITKEN-UHFFFAOYSA-N--PQMPELCIYCNQDX-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-MTJAIHVUCK-PQMPELCIYC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=CGXZLIYIXOJVICZZW-NUHFFFADPSCTJSA"

"48C1BD80E961BBC6"

"CCNC(=S)[N]1N=CC(=C1N)C(=O)OCC"

ENAMINE2019Q4

"EN300-13398"

"InChI=1S/C9H14N4O2S/c1-3-11-9(16)13-7(10)6(5-12-13)8(14)15-4-2/h5H,3-4,10H2,1-2H3,(H,11,16)"

"InChIKey=PXFQGBKUXITKEN-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13398"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

24

"E9D12E253A95646B_44ECF4F9C049B5A5_1031_UN"

"E9D12E253A95646B"

"[N]3(C1=CC=N[N]1C2CCCC2)C(=C(C(=C3C)C(OCC)=O)C)C"

"C18H25N3O2"

315.4144

5

0

3

49.05

0.5556

424.4898

0.8281

0

1 0

3

23

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C18H25N3O2/c1-5-23-18(22)17-12(2)13(3)20(14(17)4)16-10-11-19-21(16)15-8-6-7-9-15/h10-11,15H,5-9H2,1-4H3"

"InChIKey=RXNFDZSYTSURDQ-UHFFFAOYSA-N"

"E9D12E253A95646B"

0

3

0

""

"0 0 0 0 0 0"

3.908

4.24

35

"ester 35"

"2E9D51676AC6FAE4"

"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11]2)[C:33](=[C:31]([C:30](=[C:36]3[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H13N3/c9-8-5-6-10-11(8)7-3-1-2-4-7/h5-7H,1-4,9H2<>C18H25N3O2/c1-5-23-18(22)17-12(2)13(3)20(14(17)4)16-10-11-19-21(16)15-8-6-7-9-15/h10-11,15H,5-9H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AFGOKLFLQUOZEQ-UHFFFAOYSA-N--RXNFDZSYTSURDQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-NXMSNARBOP-RXNFDZSYTS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UCRGDCIWDVUXORNKX-NUHFFFADPSCTJSA"

"9D2301B419089A82"

"NC1=CC=N[N]1C2CCCC2"

ENAMINE2019Q4

"EN300-10340"

"InChI=1S/C8H13N3/c9-8-5-6-10-11(8)7-3-1-2-4-7/h5-7H,1-4,9H2"

"InChIKey=AFGOKLFLQUOZEQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-10340"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

25

"50665BD76D6ACED4_02B8B43B3A314639_1031_UN"

"50665BD76D6ACED4"

"[N]3(C1=CC=N[N]1C2CCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C19H25N3O2"

327.4254

5

0

3

49.05

0.5789

465.5283

0.8274

0

1 0

3

24

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C19H25N3O2/c1-3-24-19(23)18-13(2)21(16-10-6-9-15(16)18)17-11-12-20-22(17)14-7-4-5-8-14/h11-12,14H,3-10H2,1-2H3"

"InChIKey=OVGYAKMESRVGBG-UHFFFAOYSA-N"

"50665BD76D6ACED4"

0

3

0

""

"0 0 0 0 0 0"

3.716

4.28

35

"ester 35"

"44E8072BC1C9B722"

"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11]2)[C:35]4=[C:31]([C:30](=[C:37]3[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H13N3/c9-8-5-6-10-11(8)7-3-1-2-4-7/h5-7H,1-4,9H2<>C19H25N3O2/c1-3-24-19(23)18-13(2)21(16-10-6-9-15(16)18)17-11-12-20-22(17)14-7-4-5-8-14/h11-12,14H,3-10H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AFGOKLFLQUOZEQ-UHFFFAOYSA-N--OVGYAKMESRVGBG-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-HEFRJMRCNU-OVGYAKMESR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JAERPYIAGDQCJMZHG-NUHFFFADPSCTJSA"

"9D2301B419089A82"

"NC1=CC=N[N]1C2CCCC2"

ENAMINE2019Q4

"EN300-10340"

"InChI=1S/C8H13N3/c9-8-5-6-10-11(8)7-3-1-2-4-7/h5-7H,1-4,9H2"

"InChIKey=AFGOKLFLQUOZEQ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-10340"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

26

"A0A66B548091D1A9_9DD9A1458945BBAD_1031_UN"

"A0A66B548091D1A9"

"[N]5(C1=NC(=CS1)C34CC2CC(CC(C2)C3)C4)C(=C(C(=C5C)C(OCC)=O)C)C"

"C23H30N2O2S"

398.5622

5

0

4

72.36

0.6522

584.4394

0.6154

0

1 0

4

28

"0 0 0 0 0 0"

3

6

5

2

4

"InChI=1S/C23H30N2O2S/c1-5-27-21(26)20-13(2)14(3)25(15(20)4)22-24-19(12-28-22)23-9-16-6-17(10-23)8-18(7-16)11-23/h12,16-18H,5-11H2,1-4H3"

"InChIKey=JOSGBUYGCSMMGW-UHFFFAOYSA-N"

"A0A66B548091D1A9"

1

null

0

""

"0 0 0 0 0 0"

5.662

null

155

"ester 35 unfavorable_heavy_atom_count 20 strongly_fused_ring_system 100"

"B92AEFD910CC31FE"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]34[CH2:8][CH:9]2[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]2)[CH2:15]3)[CH2:16]4.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]([CH3:42])[C:43]([CH3:45])=O)[C:46]([CH3:48])=O>>[N:1]5([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]34[CH2:8][CH:9]2[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]2)[CH2:15]3)[CH2:16]4)[C:43](=[C:41]([C:40](=[C:46]5[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)<>C23H30N2O2S/c1-5-27-21(26)20-13(2)14(3)25(15(20)4)22-24-19(12-28-22)23-9-16-6-17(10-23)8-18(7-16)11-23/h12,16-18H,5-11H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JVJWJUQLRDIVJV-UHFFFAOYSA-N--JOSGBUYGCSMMGW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JWEKIKWJCO-JOSGBUYGCS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=VVZOQRBOMKMJMZNIR-NUHFFFADPSCTJSA"

"441654085004948A"

"NC1=NC(=CS1)C34CC2CC(CC(C2)C3)C4"

ENAMINE2019Q4

"EN300-12131"

"InChI=1S/C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)"

"InChIKey=JVJWJUQLRDIVJV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12131"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

27

"E925ACC4D068AFD0_DB8DE187733D4831_1031_UN"

"E925ACC4D068AFD0"

"[N]5(C1=NC(=CS1)C34CC2CC(CC(C2)C3)C4)C6=C(C(=C5C)C(OCC)=O)CCC6"

"C24H30N2O2S"

410.5732

5

0

4

72.36

0.6667

627.9819

0.6144

0

1 0

4

29

"0 0 0 0 0 0"

3

7

6

2

5

"InChI=1S/C24H30N2O2S/c1-3-28-22(27)21-14(2)26(19-6-4-5-18(19)21)23-25-20(13-29-23)24-10-15-7-16(11-24)9-17(8-15)12-24/h13,15-17H,3-12H2,1-2H3"

"InChIKey=AXNQTAAVDWIXMZ-UHFFFAOYSA-N"

"E925ACC4D068AFD0"

1

null

0

""

"0 0 0 0 0 0"

5.47

null

162

"ester 35 unfavorable_heavy_atom_count 26.6667 strongly_fused_ring_system 100"

"138D701DA7D82F21"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]34[CH2:8][CH:9]2[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]2)[CH2:15]3)[CH2:16]4.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]5[CH2:42][CH2:43][CH2:44][C:45]5=O)[C:47]([CH3:49])=O>>[N:1]5([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]34[CH2:8][CH:9]2[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]2)[CH2:15]3)[CH2:16]4)[C:45]6=[C:41]([C:40](=[C:47]5[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]6"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)<>C24H30N2O2S/c1-3-28-22(27)21-14(2)26(19-6-4-5-18(19)21)23-25-20(13-29-23)24-10-15-7-16(11-24)9-17(8-15)12-24/h13,15-17H,3-12H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JVJWJUQLRDIVJV-UHFFFAOYSA-N--AXNQTAAVDWIXMZ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KFVURYUITG-AXNQTAAVDW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PEJFSDDLUIXOPHWQD-NUHFFFADPSCTJSA"

"441654085004948A"

"NC1=NC(=CS1)C34CC2CC(CC(C2)C3)C4"

ENAMINE2019Q4

"EN300-12131"

"InChI=1S/C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)"

"InChIKey=JVJWJUQLRDIVJV-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12131"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

28

"B38F50A9FDE05C0A_57C0ACFD13750353_1031_UN"

"B38F50A9FDE05C0A"

"CC1=C(SC(=C1C(=O)N2CCOCC2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C4=CC=CC=C4"

"C26H30N2O4S"

466.594

6

0

5

89.01

0.3846

693.7794

0.5264

0.3333

0 0

5

33

"0 0 0 0 0 0"

4

3

1

"InChI=1S/C26H30N2O4S/c1-6-32-26(30)21-16(2)18(4)28(19(21)5)25-22(24(29)27-12-14-31-15-13-27)17(3)23(33-25)20-10-8-7-9-11-20/h7-11H,6,12-15H2,1-5H3"

"InChIKey=NABDMRSFJMZIGH-UHFFFAOYSA-N"

"B38F50A9FDE05C0A"

0

null

0

""

"0 0 0 0 0 0"

3.748

null

88

"ester 35 unfavorable_heavy_atom_count 53.3333"

"61BC1B5DD16B768F"

"[CH3:1][C:2]1=[C:3]([S:4][C:5](=[C:6]1[C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[NH2:15])[C:16]3=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][C:2]1=[C:3]([S:4][C:5](=[C:6]1[C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[N:15]3[C:48](=[C:46]([C:45](=[C:51]3[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[C:16]4=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C16H18N2O2S/c1-11-13(16(19)18-7-9-20-10-8-18)15(17)21-14(11)12-5-3-2-4-6-12/h2-6H,7-10,17H2,1H3<>C26H30N2O4S/c1-6-32-26(30)21-16(2)18(4)28(19(21)5)25-22(24(29)27-12-14-31-15-13-27)17(3)23(33-25)20-10-8-7-9-11-20/h7-11H,6,12-15H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CEZSXQKFAJPXBR-UHFFFAOYSA-N--NABDMRSFJMZIGH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YMDPJMUGRJ-NABDMRSFJM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WYRUZPQVNLUTPMOUZ-NUHFFFADPSCTJSA"

"8E0F59B0CA342C74"

"CC1=C(SC(=C1C(=O)N2CCOCC2)N)C3=CC=CC=C3"

ENAMINE2019Q4

"EN300-10039"

"InChI=1S/C16H18N2O2S/c1-11-13(16(19)18-7-9-20-10-8-18)15(17)21-14(11)12-5-3-2-4-6-12/h2-6H,7-10,17H2,1H3"

"InChIKey=CEZSXQKFAJPXBR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-10039"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

29

"E9EFEA3BD8666D56_1194EC3FE90DF0CF_1031_UN"

"E9EFEA3BD8666D56"

"CC1=C(SC(=C1C(=O)N2CCOCC2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C5=CC=CC=C5"

"C27H30N2O4S"

478.605

6

0

5

89.01

0.4074

738.1417

0.515

0.3333

0 0

5

34

"0 0 0 0 0 0"

4

5

3

2

"InChI=1S/C27H30N2O4S/c1-4-33-27(31)23-18(3)29(21-12-8-11-20(21)23)26-22(25(30)28-13-15-32-16-14-28)17(2)24(34-26)19-9-6-5-7-10-19/h5-7,9-10H,4,8,11-16H2,1-3H3"

"InChIKey=JQTUOTIULLVFDH-UHFFFAOYSA-N"

"E9EFEA3BD8666D56"

0

null

0

""

"0 0 0 0 0 0"

3.556

null

95

"ester 35 unfavorable_heavy_atom_count 60"

"84967090B38254C5"

"[CH3:1][C:2]1=[C:3]([S:4][C:5](=[C:6]1[C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[NH2:15])[C:16]3=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]4[CH2:47][CH2:48][CH2:49][C:50]4=O)[C:52]([CH3:54])=O>>[CH3:1][C:2]1=[C:3]([S:4][C:5](=[C:6]1[C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[N:15]3[C:50]4=[C:46]([C:45](=[C:52]3[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]4)[C:16]5=[CH:17][CH:18]=[CH:19][CH:20]=[CH:21]5"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C16H18N2O2S/c1-11-13(16(19)18-7-9-20-10-8-18)15(17)21-14(11)12-5-3-2-4-6-12/h2-6H,7-10,17H2,1H3<>C27H30N2O4S/c1-4-33-27(31)23-18(3)29(21-12-8-11-20(21)23)26-22(25(30)28-13-15-32-16-14-28)17(2)24(34-26)19-9-6-5-7-10-19/h5-7,9-10H,4,8,11-16H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CEZSXQKFAJPXBR-UHFFFAOYSA-N--JQTUOTIULLVFDH-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XYQYJQLEQQ-JQTUOTIULL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZWIQDQPKFBNNOWIRJ-NUHFFFADPSCTJSA"

"8E0F59B0CA342C74"

"CC1=C(SC(=C1C(=O)N2CCOCC2)N)C3=CC=CC=C3"

ENAMINE2019Q4

"EN300-10039"

"InChI=1S/C16H18N2O2S/c1-11-13(16(19)18-7-9-20-10-8-18)15(17)21-14(11)12-5-3-2-4-6-12/h2-6H,7-10,17H2,1H3"

"InChIKey=CEZSXQKFAJPXBR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-10039"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

30

"AF8E4D89CB06ED1B_9754178AE459D667_1031_UN"

"AF8E4D89CB06ED1B"

"CCOC(=O)C1=C(ON=C1C)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"

"C17H22N2O5"

334.3712

7

0

6

83.56

0.4706

471.8973

0.7666

0

1 0

6

24

"0 0 0 0 0 0"

2

0

"InChI=1S/C17H22N2O5/c1-7-22-16(20)13-9(3)11(5)19(12(13)6)15-14(10(4)18-24-15)17(21)23-8-2/h7-8H2,1-6H3"

"InChIKey=UPRPXRFXHKBKHT-UHFFFAOYSA-N"

"AF8E4D89CB06ED1B"

0

null

0

""

"0 0 0 0 1 0"

3.217

null

70

"ester 70"

"90911932E4A818A1"

"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([O:8][N:9]=[C:10]1[CH3:11])[NH2:12].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]([CH3:30])[C:31]([CH3:33])=O)[C:34]([CH3:36])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([O:8][N:9]=[C:10]1[CH3:11])[N:12]2[C:31](=[C:29]([C:28](=[C:34]2[CH3:36])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH3:30])[CH3:33]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3<>C17H22N2O5/c1-7-22-16(20)13-9(3)11(5)19(12(13)6)15-14(10(4)18-24-15)17(21)23-8-2/h7-8H2,1-6H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ULIKRPZEQZFBPS-UHFFFAOYSA-N--UPRPXRFXHKBKHT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XFGIBOSPQZ-UPRPXRFXHK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JDJAPJXZUUSTNVVQJ-NUHFFFADPSCTJSA"

"4E9BE2C73D18F940"

"CCOC(=O)C1=C(ON=C1C)N"

ENAMINE2019Q4

"EN300-13563"

"InChI=1S/C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3"

"InChIKey=ULIKRPZEQZFBPS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13563"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

31

"2F862AC1778689E7_D10057481E2125FB_1031_UN"

"2F862AC1778689E7"

"CCOC(=O)C1=C(ON=C1C)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"

"C18H22N2O5"

346.3822

7

0

6

83.56

0.5

513.6949

0.7598

0

1 0

6

25

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C18H22N2O5/c1-5-23-17(21)14-10(3)19-25-16(14)20-11(4)15(18(22)24-6-2)12-8-7-9-13(12)20/h5-9H2,1-4H3"

"InChIKey=DMGDAICYWHLKEP-UHFFFAOYSA-N"

"2F862AC1778689E7"

0

null

0

""

"0 0 0 0 1 0"

3.025

null

70

"ester 70"

"1C180595E2586C6A"

"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([O:8][N:9]=[C:10]1[CH3:11])[NH2:12].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]2[CH2:30][CH2:31][CH2:32][C:33]2=O)[C:35]([CH3:37])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([O:8][N:9]=[C:10]1[CH3:11])[N:12]2[C:33]3=[C:29]([C:28](=[C:35]2[CH3:37])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH2:30][CH2:31][CH2:32]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3<>C18H22N2O5/c1-5-23-17(21)14-10(3)19-25-16(14)20-11(4)15(18(22)24-6-2)12-8-7-9-13(12)20/h5-9H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ULIKRPZEQZFBPS-UHFFFAOYSA-N--DMGDAICYWHLKEP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-TWBAQMAZFP-DMGDAICYWH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JNFIBMDALDPQQRMLN-NUHFFFADPSCTJSA"

"4E9BE2C73D18F940"

"CCOC(=O)C1=C(ON=C1C)N"

ENAMINE2019Q4

"EN300-13563"

"InChI=1S/C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3"

"InChIKey=ULIKRPZEQZFBPS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-13563"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

32

"E87AAB2E6871E6E8_E878A9884A412260_1031_UN"

"E87AAB2E6871E6E8"

"[N]3(CC1=CC=C(C=C1)OC2=CC=C(C=C2)F)C(=C(C(=C3C)C(OCC)=O)C)C"

"C23H24FNO3"

381.4459

7

0

4

40.46

0.2609

500.0759

0.5937

0.6667

0 0

4

28

"0 0 0 0 0 0"

3

0

"InChI=1S/C23H24FNO3/c1-5-27-23(26)22-15(2)16(3)25(17(22)4)14-18-6-10-20(11-7-18)28-21-12-8-19(24)9-13-21/h6-13H,5,14H2,1-4H3"

"InChIKey=DGHFMSVPVNDRSV-UHFFFAOYSA-N"

"E87AAB2E6871E6E8"

1

4

0

""

"0 0 0 0 0 0"

5.368

5.277

55

"ester 35 unfavorable_heavy_atom_count 20"

"711BFFA93545DF62"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]2=[CH:11][CH:12]=[C:13]([CH:14]=[CH:15]2)[F:16].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]([CH3:36])[C:37]([CH3:39])=O)[C:40]([CH3:42])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]2=[CH:11][CH:12]=[C:13]([CH:14]=[CH:15]2)[F:16])[C:37](=[C:35]([C:34](=[C:40]3[CH3:42])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH3:36])[CH3:39]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H12FNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H,9,15H2<>C23H24FNO3/c1-5-27-23(26)22-15(2)16(3)25(17(22)4)14-18-6-10-20(11-7-18)28-21-12-8-19(24)9-13-21/h6-13H,5,14H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZQTJTARQSZTPGD-UHFFFAOYSA-N--DGHFMSVPVNDRSV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-JPCAFZQPWH-DGHFMSVPVN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ONZLQERGYNGUESLSS-NUHFFFADPSCTJSA"

"31B75CC593000D47"

"NCC1=CC=C(C=C1)OC2=CC=C(C=C2)F"

ENAMINE2019Q4

"EN300-15322"

"InChI=1S/C13H12FNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H,9,15H2"

"InChIKey=ZQTJTARQSZTPGD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-15322"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

33

"A81753EB370C4FF8_AE2CE94AB039D1FC_1031_UN"

"A81753EB370C4FF8"

"[N]3(CC1=CC=C(C=C1)OC2=CC=C(C=C2)F)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C24H24FNO3"

393.4569

7

0

4

40.46

0.2917

542.2439

0.5928

0.6667

0 0

4

29

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C24H24FNO3/c1-3-28-24(27)23-16(2)26(22-6-4-5-21(22)23)15-17-7-11-19(12-8-17)29-20-13-9-18(25)10-14-20/h7-14H,3-6,15H2,1-2H3"

"InChIKey=PPSBVDQSEZMXTK-UHFFFAOYSA-N"

"A81753EB370C4FF8"

1

4

0

""

"0 0 0 0 0 0"

5.176

5.317

62

"ester 35 unfavorable_heavy_atom_count 26.6667"

"FC049D39BC429C1B"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]2=[CH:11][CH:12]=[C:13]([CH:14]=[CH:15]2)[F:16].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]3[CH2:36][CH2:37][CH2:38][C:39]3=O)[C:41]([CH3:43])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[O:9][C:10]2=[CH:11][CH:12]=[C:13]([CH:14]=[CH:15]2)[F:16])[C:39]4=[C:35]([C:34](=[C:41]3[CH3:43])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH2:36][CH2:37][CH2:38]4"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H12FNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H,9,15H2<>C24H24FNO3/c1-3-28-24(27)23-16(2)26(22-6-4-5-21(22)23)15-17-7-11-19(12-8-17)29-20-13-9-18(25)10-14-20/h7-14H,3-6,15H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZQTJTARQSZTPGD-UHFFFAOYSA-N--PPSBVDQSEZMXTK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SHELVWUSSX-PPSBVDQSEZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HDJFLNILUMIOLQWZN-NUHFFFADPSCTJSA"

"31B75CC593000D47"

"NCC1=CC=C(C=C1)OC2=CC=C(C=C2)F"

ENAMINE2019Q4

"EN300-15322"

"InChI=1S/C13H12FNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H,9,15H2"

"InChIKey=ZQTJTARQSZTPGD-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-15322"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

34

"5727E2F09262C66C_B7676F452638F598_1031_UN"

"5727E2F09262C66C"

"[N]3(C1=NN=C(S1)C2=CC=CO2)C(=C(C(=C3C)C(OCC)=O)C)C"

"C16H17N3O3S"

331.3886

5

0

6

98.39

0.3125

438.7935

0.6783

0

2 0

6

23

"0 0 0 0 0 0"

3

0

"InChI=1S/C16H17N3O3S/c1-5-21-15(20)13-9(2)10(3)19(11(13)4)16-18-17-14(23-16)12-7-6-8-22-12/h6-8H,5H2,1-4H3"

"InChIKey=TZFJRHDBPKCFHQ-UHFFFAOYSA-N"

"5727E2F09262C66C"

0

null

0

""

"0 0 0 0 0 0"

3.469

null

135

"plus 50 ester 35 furan 50"

"3251554805FAF281"

"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][O:11]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][O:11]2)[C:25](=[C:23]([C:22](=[C:28]3[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)<>C16H17N3O3S/c1-5-21-15(20)13-9(2)10(3)19(11(13)4)16-18-17-14(23-16)12-7-6-8-22-12/h6-8H,5H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NJIPARYFCVPPCA-UHFFFAOYSA-N--TZFJRHDBPKCFHQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LNQIRKZLXI-TZFJRHDBPK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ABTWKNNXXDWJHMGIA-NUHFFFADPSCTJSA"

"6EA89A08FF79DABF"

"NC1=NN=C(S1)C2=CC=CO2"

ENAMINE2019Q4

"EN300-23580"

"InChI=1S/C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)"

"InChIKey=NJIPARYFCVPPCA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-23580"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

35

"FE6AF5A34564335E_F1332F87DC400604_1031_UN"

"FE6AF5A34564335E"

"[N]3(C1=NN=C(S1)C2=CC=CO2)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C17H17N3O3S"

343.3996

5

0

6

98.39

0.3529

479.9971

0.6734

0

2 0

6

24

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C17H17N3O3S/c1-3-22-16(21)14-10(2)20(12-7-4-6-11(12)14)17-19-18-15(24-17)13-8-5-9-23-13/h5,8-9H,3-4,6-7H2,1-2H3"

"InChIKey=YBTYKIJYKGFBHM-UHFFFAOYSA-N"

"FE6AF5A34564335E"

0

null

0

""

"0 0 0 0 0 0"

3.277

null

135

"plus 50 ester 35 furan 50"

"1BCD8982AD10C170"

"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][O:11]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]3[CH2:24][CH2:25][CH2:26][C:27]3=O)[C:29]([CH3:31])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([S:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][O:11]2)[C:27]4=[C:23]([C:22](=[C:29]3[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)<>C17H17N3O3S/c1-3-22-16(21)14-10(2)20(12-7-4-6-11(12)14)17-19-18-15(24-17)13-8-5-9-23-13/h5,8-9H,3-4,6-7H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NJIPARYFCVPPCA-UHFFFAOYSA-N--YBTYKIJYKGFBHM-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-KPMNUUQNJY-YBTYKIJYKG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PNMWCDDFLWEXCPKJS-NUHFFFADPSCTJSA"

"6EA89A08FF79DABF"

"NC1=NN=C(S1)C2=CC=CO2"

ENAMINE2019Q4

"EN300-23580"

"InChI=1S/C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)"

"InChIKey=NJIPARYFCVPPCA-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-23580"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

36

"098247DB8B018C1B_888DE3A81EE627E5_1031_UN"

"098247DB8B018C1B"

"[N]2(C1=NC(=CC=C1)C(=O)O)C(=C(C(=C2C)C(OCC)=O)C)C"

"C16H18N2O4"

302.3292

5

1

5

81.42

0.3125

428.3689

0.8805

0

1 1

5

22

"0 0 0 0 0 0"

2

0

"InChI=1S/C16H18N2O4/c1-5-22-16(21)14-9(2)10(3)18(11(14)4)13-8-6-7-12(17-13)15(19)20/h6-8H,5H2,1-4H3,(H,19,20)"

"InChIKey=HETLIWGVYUEFQQ-UHFFFAOYSA-N"

"098247DB8B018C1B"

0

4

0

""

"0 0 0 0 0 0"

0.596

2.066

70

"ester 70"

"3712D83E11CA7FA6"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8](=[O:9])[OH:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[N:1]2([C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8](=[O:9])[OH:10])[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)<>C16H18N2O4/c1-5-22-16(21)14-9(2)10(3)18(11(14)4)13-8-6-7-12(17-13)15(19)20/h6-8H,5H2,1-4H3,(H,19,20)/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NMCKJFCJIHCHIS-UHFFFAOYSA-N--HETLIWGVYUEFQQ-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-DFETUWPMUQ-HETLIWGVYU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=NPYBMXZSPYUTNMRGP-NUHFFFADPSCTJSA"

"514216E5C7A708C2"

"NC1=NC(=CC=C1)C(=O)O"

ENAMINE2019Q4

"EN300-25970"

"InChI=1S/C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)"

"InChIKey=NMCKJFCJIHCHIS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25970"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

37

"BF4157FA2809F730_CED9A36AE49ED479_1031_UN"

"BF4157FA2809F730"

"[N]2(C1=NC(=CC=C1)C(=O)O)C3=C(C(=C2C)C(OCC)=O)CCC3"

"C17H18N2O4"

314.3402

5

1

5

81.42

0.3529

469.5097

0.873

0

1 1

5

23

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C17H18N2O4/c1-3-23-17(22)15-10(2)19(13-8-4-6-11(13)15)14-9-5-7-12(18-14)16(20)21/h5,7,9H,3-4,6,8H2,1-2H3,(H,20,21)"

"InChIKey=RESZMTFBKPACIC-UHFFFAOYSA-N"

"BF4157FA2809F730"

0

4

0

""

"0 0 0 0 0 0"

0.404

2.106

70

"ester 70"

"60B6193D691A7432"

"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8](=[O:9])[OH:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[N:1]2([C:2]1=[N:3][C:4](=[CH:5][CH:6]=[CH:7]1)[C:8](=[O:9])[OH:10])[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)<>C17H18N2O4/c1-3-23-17(22)15-10(2)19(13-8-4-6-11(13)15)14-9-5-7-12(18-14)16(20)21/h5,7,9H,3-4,6,8H2,1-2H3,(H,20,21)/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NMCKJFCJIHCHIS-UHFFFAOYSA-N--RESZMTFBKPACIC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ABAKKARQEP-RESZMTFBKP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=BDXCEZLGFNUPAGMEQ-NUHFFFADPSCTJSA"

"514216E5C7A708C2"

"NC1=NC(=CC=C1)C(=O)O"

ENAMINE2019Q4

"EN300-25970"

"InChI=1S/C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)"

"InChIKey=NMCKJFCJIHCHIS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25970"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

38

"EAB6917FD4AF5C27_B90C1EA570FDB818_1031_UN"

"EAB6917FD4AF5C27"

"[N]2(CC1=CC=C(C=C1)COCC(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C"

"C20H24F3NO3"

383.4097

8

0

6

40.46

0.45

477.5826

0.6559

0.5

0 0

6

27

"0 0 0 0 0 0"

2

0

"InChI=1S/C20H24F3NO3/c1-5-27-19(25)18-13(2)14(3)24(15(18)4)10-16-6-8-17(9-7-16)11-26-12-20(21,22)23/h6-9H,5,10-12H2,1-4H3"

"InChIKey=VHMJOWTXGGRLRP-UHFFFAOYSA-N"

"EAB6917FD4AF5C27"

0

4

0

""

"0 0 0 0 0 0"

4.859

4.486

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"D8C278B5B34600AC"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]([F:13])([F:14])[F:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]2([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[C:36](=[C:34]([C:33](=[C:39]2[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,5-7,14H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H24F3NO3/c1-5-27-19(25)18-13(2)14(3)24(15(18)4)10-16-6-8-17(9-7-16)11-26-12-20(21,22)23/h6-9H,5,10-12H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-LTPONFIJNZHHJO-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--VHMJOWTXGGRLRP-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-YCBZHPRFOZ-VHMJOWTXGG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=INRSEGSJJUTBLVSLZ-NUHFFFADPSCTJSA"

"60C3EBE8A9BC973F"

"NCC1=CC=C(C=C1)COCC(F)(F)F"

ENAMINE2019Q4

"EN300-25788"

"InChI=1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,5-7,14H2"

"InChIKey=LTPONFIJNZHHJO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25788"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

39

"D5506E3D1168913B_FF585E678A854B84_1031_UN"

"D5506E3D1168913B"

"[N]2(CC1=CC=C(C=C1)COCC(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"

"C21H24F3NO3"

395.4207

8

0

6

40.46

0.4762

519.5154

0.6514

0.5

0 0

6

28

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C21H24F3NO3/c1-3-28-20(26)19-14(2)25(18-6-4-5-17(18)19)11-15-7-9-16(10-8-15)12-27-13-21(22,23)24/h7-10H,3-6,11-13H2,1-2H3"

"InChIKey=RABKUAXAFBTVDO-UHFFFAOYSA-N"

"D5506E3D1168913B"

0

4

0

""

"0 0 0 0 0 0"

4.667

4.526

55

"ester 35 unfavorable_heavy_atom_count 20"

"ABF1043B50A8D3E4"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]([F:13])([F:14])[F:15].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]2[CH2:35][CH2:36][CH2:37][C:38]2=O)[C:40]([CH3:42])=O>>[N:1]2([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]3"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,5-7,14H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H24F3NO3/c1-3-28-20(26)19-14(2)25(18-6-4-5-17(18)19)11-15-7-9-16(10-8-15)12-27-13-21(22,23)24/h7-10H,3-6,11-13H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-LTPONFIJNZHHJO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--RABKUAXAFBTVDO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-LGXXXLGFWD-RABKUAXAFB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UQLAUXHQWDPNITFPK-NUHFFFADPSCTJSA"

"60C3EBE8A9BC973F"

"NCC1=CC=C(C=C1)COCC(F)(F)F"

ENAMINE2019Q4

"EN300-25788"

"InChI=1S/C10H12F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,5-7,14H2"

"InChIKey=LTPONFIJNZHHJO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25788"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

40

"7B19C149343F58E9_227D16F97F2BF502_1031_UN"

"7B19C149343F58E9"

"COC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=CS3"

"C20H21NO4S2"

403.5102

7

0

6

114.01

0.3

560.0998

0.5707

0

0 0

6

27

"0 0 0 0 0 0"

3

0

"InChI=1S/C20H21NO4S2/c1-6-25-20(23)16-11(2)12(3)21(13(16)4)18-17(19(22)24-5)14(10-27-18)15-8-7-9-26-15/h7-10H,6H2,1-5H3"

"InChIKey=TWNMBUDECDKHPR-UHFFFAOYSA-N"

"7B19C149343F58E9"

0

null

0

""

"0 0 0 0 0 0"

3.748

null

83

"ester 70 unfavorable_heavy_atom_count 13.3333"

"A89D28D62EAA89A3"

"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][CH:9]=[C:10]1[C:11]2=[CH:12][CH:13]=[CH:14][S:15]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]2=[C:6]([N:7]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[S:8][CH:9]=[C:10]2[C:11]3=[CH:12][CH:13]=[CH:14][S:15]3"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H9NO2S2/c1-13-10(12)8-6(5-15-9(8)11)7-3-2-4-14-7/h2-5H,11H2,1H3<>C20H21NO4S2/c1-6-25-20(23)16-11(2)12(3)21(13(16)4)18-17(19(22)24-5)14(10-27-18)15-8-7-9-26-15/h7-10H,6H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YTPWWVXUJXQDMK-UHFFFAOYSA-N--TWNMBUDECDKHPR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-QSIZQKQLAS-TWNMBUDECD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=GIRCMUJIQQZDCRLRU-NUHFFFADPSCTJSA"

"FBB2E3B4A66ADA25"

"COC(=O)C1=C(N)SC=C1C2=CC=CS2"

ENAMINE2019Q4

"EN300-14354"

"InChI=1S/C10H9NO2S2/c1-13-10(12)8-6(5-15-9(8)11)7-3-2-4-14-7/h2-5H,11H2,1H3"

"InChIKey=YTPWWVXUJXQDMK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14354"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

41

"53786451BD4FB3C9_6429563B8553069E_1031_UN"

"53786451BD4FB3C9"

"COC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=CS4"

"C21H21NO4S2"

415.5212

7

0

6

114.01

0.3333

602.9547

0.56

0

0 0

6

28

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C21H21NO4S2/c1-4-26-21(24)17-12(2)22(15-8-5-7-13(15)17)19-18(20(23)25-3)14(11-28-19)16-9-6-10-27-16/h6,9-11H,4-5,7-8H2,1-3H3"

"InChIKey=IOGRBZBSVBOREL-UHFFFAOYSA-N"

"53786451BD4FB3C9"

0

null

0

""

"0 0 0 0 0 0"

3.556

null

90

"ester 70 unfavorable_heavy_atom_count 20"

"85B33D31FF98C21B"

"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][CH:9]=[C:10]1[C:11]2=[CH:12][CH:13]=[CH:14][S:15]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]3=[C:6]([N:7]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[S:8][CH:9]=[C:10]3[C:11]4=[CH:12][CH:13]=[CH:14][S:15]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H9NO2S2/c1-13-10(12)8-6(5-15-9(8)11)7-3-2-4-14-7/h2-5H,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H21NO4S2/c1-4-26-21(24)17-12(2)22(15-8-5-7-13(15)17)19-18(20(23)25-3)14(11-28-19)16-9-6-10-27-16/h6,9-11H,4-5,7-8H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-YTPWWVXUJXQDMK-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--IOGRBZBSVBOREL-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-OGKXXJVERB-IOGRBZBSVB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=YBBYPKQYVZHWNQMLT-NUHFFFADPSCTJSA"

"FBB2E3B4A66ADA25"

"COC(=O)C1=C(N)SC=C1C2=CC=CS2"

ENAMINE2019Q4

"EN300-14354"

"InChI=1S/C10H9NO2S2/c1-13-10(12)8-6(5-15-9(8)11)7-3-2-4-14-7/h2-5H,11H2,1H3"

"InChIKey=YTPWWVXUJXQDMK-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14354"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

42

"E0A44D7251307E72_E74656AC15DDB503_1031_UN"

"E0A44D7251307E72"

"COCCOCCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C"

"C16H27NO4"

297.3936

10

0

4

49.69

0.6875

310.6521

0.6545

0

0 0

4

21

"0 0 0 0 0 0"

1

0

"InChI=1S/C16H27NO4/c1-6-21-16(18)15-12(2)13(3)17(14(15)4)8-7-9-20-11-10-19-5/h6-11H2,1-5H3"

"InChIKey=POFSQXPDAXHLPW-UHFFFAOYSA-N"

"E0A44D7251307E72"

0

2

0

""

"0 0 0 0 0 0"

1.994

2.106

85

"ester 35 crown_2_3 50"

"4C1D98916F7A93CE"

"[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8][NH2:9].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8][N:9]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3<>C16H27NO4/c1-6-21-16(18)15-12(2)13(3)17(14(15)4)8-7-9-20-11-10-19-5/h6-11H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PWGVOCGNHYMDLS-UHFFFAOYSA-N--POFSQXPDAXHLPW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VXTGCFZQSG-POFSQXPDAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ZDEFXRFCMDDDPGMEZ-NUHFFFADPSCTJSA"

"3E89A3E1CC9C9A24"

"COCCOCCCN"

ENAMINE2019Q4

"EN300-14407"

"InChI=1S/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3"

"InChIKey=PWGVOCGNHYMDLS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14407"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

43

"8D8AC94EC8944C9A_A112166EEFA5469F_1031_UN"

"8D8AC94EC8944C9A"

"COCCOCCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"

"C17H27NO4"

309.4046

10

0

4

49.69

0.7059

349.5506

0.6537

0

0 0

4

22

"0 0 0 0 0 0"

1

2

1

"InChI=1S/C17H27NO4/c1-4-22-17(19)16-13(2)18(15-8-5-7-14(15)16)9-6-10-21-12-11-20-3/h4-12H2,1-3H3"

"InChIKey=CLJXDAOHZBLIQT-UHFFFAOYSA-N"

"8D8AC94EC8944C9A"

0

3

0

""

"0 0 0 0 0 0"

1.802

2.146

85

"ester 35 crown_2_3 50"

"740F09E6FD1BBF54"

"[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8][NH2:9].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]1[CH2:32][CH2:33][CH2:34][C:35]1=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8][N:9]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3<>C17H27NO4/c1-4-22-17(19)16-13(2)18(15-8-5-7-14(15)16)9-6-10-21-12-11-20-3/h4-12H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PWGVOCGNHYMDLS-UHFFFAOYSA-N--CLJXDAOHZBLIQT-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-GAVVZEZPOG-CLJXDAOHZB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=PJSAYLFLNYEEJDDYI-NUHFFFADPSCTJSA"

"3E89A3E1CC9C9A24"

"COCCOCCCN"

ENAMINE2019Q4

"EN300-14407"

"InChI=1S/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3"

"InChIKey=PWGVOCGNHYMDLS-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14407"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

44

"F0385D55D94608EB_40EC0438C0AB222C_1031_UN"

"F0385D55D94608EB"

"CN[S](=O)(=O)CC1=C(C=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"

"C19H26N2O4S"

378.4854

8

1

5

85.78

0.4211

574.5784

0.7581

0.5

1 0

5

26

"0 0 0 0 0 0"

2

0

"InChI=1S/C19H26N2O4S/c1-6-25-19(22)18-13(2)14(3)21(15(18)4)11-16-9-7-8-10-17(16)12-26(23,24)20-5/h7-10,20H,6,11-12H2,1-5H3"

"InChIKey=XPTGVSKOILNIHR-UHFFFAOYSA-N"

"F0385D55D94608EB"

0

4

0

""

"0 0 0 0 0 0"

2.567

2.601

42

"ester 35 unfavorable_heavy_atom_count 6.66667"

"41397D26E44E67F6"

"[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[CH2:13][NH2:14].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]([CH3:36])[C:37]([CH3:39])=O)[C:40]([CH3:42])=O>>[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[CH2:13][N:14]2[C:37](=[C:35]([C:34](=[C:40]2[CH3:42])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH3:36])[CH3:39]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H14N2O2S/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10/h2-5,11H,6-7,10H2,1H3<>C19H26N2O4S/c1-6-25-19(22)18-13(2)14(3)21(15(18)4)11-16-9-7-8-10-17(16)12-26(23,24)20-5/h7-10,20H,6,11-12H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DWCPYDOKYHSAOI-UHFFFAOYSA-N--XPTGVSKOILNIHR-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VKOVQGNREY-XPTGVSKOIL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UZLXJARAELLKLUFLL-NUHFFFADPSCTJSA"

"9923F17519EA0D0B"

"CN[S](=O)(=O)CC1=C(C=CC=C1)CN"

ENAMINE2019Q4

"EN300-24003"

"InChI=1S/C9H14N2O2S/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10/h2-5,11H,6-7,10H2,1H3"

"InChIKey=DWCPYDOKYHSAOI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-24003"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

45

"F22AEDA3C8096EBF_06B844FA3AD3D1B0_1031_UN"

"F22AEDA3C8096EBF"

"CN[S](=O)(=O)CC1=C(C=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"

"C20H26N2O4S"

390.4964

8

1

5

85.78

0.45

617.9615

0.7436

0.5

1 0

5

27

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C20H26N2O4S/c1-4-26-20(23)19-14(2)22(18-11-7-10-17(18)19)12-15-8-5-6-9-16(15)13-27(24,25)21-3/h5-6,8-9,21H,4,7,10-13H2,1-3H3"

"InChIKey=IMASWNLMXDVZQF-UHFFFAOYSA-N"

"F22AEDA3C8096EBF"

0

4

0

""

"0 0 0 0 0 0"

2.375

2.641

48

"ester 35 unfavorable_heavy_atom_count 13.3333"

"C5DB3F7B5582199F"

"[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[CH2:13][NH2:14].[CH3:29][CH2:30][O:31][C:32](=[O:33])[CH:34]([CH:35]2[CH2:36][CH2:37][CH2:38][C:39]2=O)[C:41]([CH3:43])=O>>[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[CH2:6][C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[CH2:13][N:14]2[C:39]3=[C:35]([C:34](=[C:41]2[CH3:43])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH2:36][CH2:37][CH2:38]3"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H14N2O2S/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10/h2-5,11H,6-7,10H2,1H3<>C20H26N2O4S/c1-4-26-20(23)19-14(2)22(18-11-7-10-17(18)19)12-15-8-5-6-9-16(15)13-27(24,25)21-3/h5-6,8-9,21H,4,7,10-13H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DWCPYDOKYHSAOI-UHFFFAOYSA-N--IMASWNLMXDVZQF-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-XOQCMZNXJR-IMASWNLMXD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MPZMVZACQBNVAVVGE-NUHFFFADPSCTJSA"

"9923F17519EA0D0B"

"CN[S](=O)(=O)CC1=C(C=CC=C1)CN"

ENAMINE2019Q4

"EN300-24003"

"InChI=1S/C9H14N2O2S/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10/h2-5,11H,6-7,10H2,1H3"

"InChIKey=DWCPYDOKYHSAOI-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-24003"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

46

"0C62965FF07479E5_C0873FAAC71DC3F1_1031_UN"

"0C62965FF07479E5"

"CN(CCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC2=CC=CC=C2"

"C21H30N2O2"

342.4802

9

0

3

34.47

0.4762

408.7002

0.683

0.5

1 0

3

25

"0 0 0 0 0 0"

2

0

"InChI=1S/C21H30N2O2/c1-6-25-21(24)20-16(2)17(3)23(18(20)4)14-10-13-22(5)15-19-11-8-7-9-12-19/h7-9,11-12H,6,10,13-15H2,1-5H3"

"InChIKey=WTIAJGLUZCVSHY-UHFFFAOYSA-N"

"0C62965FF07479E5"

0

3

0

""

"0 0 0 0 0 0"

3.937

3.944

35

"ester 35"

"B084262A4FEA6074"

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

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3<>C21H30N2O2/c1-6-25-21(24)20-16(2)17(3)23(18(20)4)14-10-13-22(5)15-19-11-8-7-9-12-19/h7-9,11-12H,6,10,13-15H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LZQYISZOMMPPIP-UHFFFAOYSA-N--WTIAJGLUZCVSHY-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IDBNLTZPCV-WTIAJGLUZC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=SXPNYPWMUXNBLDKZR-NUHFFFADPSCTJSA"

"1948CAE71E5CECD6"

"CN(CCCN)CC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-14111"

"InChI=1S/C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3"

"InChIKey=LZQYISZOMMPPIP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14111"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

47

"280BA5BE6C715E4E_86D37F683D65306D_1031_UN"

"280BA5BE6C715E4E"

"CN(CCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CC3=CC=CC=C3"

"C22H30N2O2"

354.4912

9

0

3

34.47

0.5

449.4232

0.6777

0.5

1 0

3

26

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C22H30N2O2/c1-4-26-22(25)21-17(2)24(20-13-8-12-19(20)21)15-9-14-23(3)16-18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-16H2,1-3H3"

"InChIKey=XTYJINBCJZIZLW-UHFFFAOYSA-N"

"280BA5BE6C715E4E"

0

3

0

""

"0 0 0 0 0 0"

3.745

3.984

42

"ester 35 unfavorable_heavy_atom_count 6.66667"

"AD886829CB0F19E1"

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

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3<>C22H30N2O2/c1-4-26-22(25)21-17(2)24(20-13-8-12-19(20)21)15-9-14-23(3)16-18-10-6-5-7-11-18/h5-7,10-11H,4,8-9,12-16H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LZQYISZOMMPPIP-UHFFFAOYSA-N--XTYJINBCJZIZLW-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-IGQQZKBVCO-XTYJINBCJZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=IWSYKJHUUKMCFJFZC-NUHFFFADPSCTJSA"

"1948CAE71E5CECD6"

"CN(CCCN)CC1=CC=CC=C1"

ENAMINE2019Q4

"EN300-14111"

"InChI=1S/C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3"

"InChIKey=LZQYISZOMMPPIP-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-14111"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

48

"5C61BB99238B0310_78BB3DFB141DD35D_1031_UN"

"5C61BB99238B0310"

"CN(C1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)[S](=O)(=O)C"

"C21H25N3O4S2"

447.5662

7

0

7

118.12

0.3333

705.5303

0.5181

0.3333

2 0

7

30

"0 0 0 0 0 0"

3

0

"InChI=1S/C21H25N3O4S2/c1-7-28-20(25)19-13(2)14(3)24(15(19)4)21-22-18(12-29-21)16-8-10-17(11-9-16)23(5)30(6,26)27/h8-12H,7H2,1-6H3"

"InChIKey=GLXZTRQCRRGZRI-UHFFFAOYSA-N"

"5C61BB99238B0310"

0

null

0

""

"0 0 0 0 0 0"

4.221

null

118

"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"

"80F09592A617AAFA"

"[CH3:1][N:2]([C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[S:15](=[O:16])(=[O:17])[CH3:18].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[CH3:1][N:2]([C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:40](=[C:38]([C:37](=[C:43]3[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42])[S:15](=[O:16])(=[O:17])[CH3:18]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H13N3O2S2/c1-14(18(2,15)16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)<>C21H25N3O4S2/c1-7-28-20(25)19-13(2)14(3)24(15(19)4)21-22-18(12-29-21)16-8-10-17(11-9-16)23(5)30(6,26)27/h8-12H,7H2,1-6H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YIXKIEAVBDBFMZ-UHFFFAOYSA-N--GLXZTRQCRRGZRI-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-SYSXTIXBMQ-GLXZTRQCRR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=MCPKGGGFAQXPMGGOB-NUHFFFADPSCTJSA"

"A174C8B6CD5CFC7A"

"CN(C1=CC=C(C=C1)C2=CSC(=N2)N)[S](=O)(=O)C"

ENAMINE2019Q4

"EN300-12558"

"InChI=1S/C11H13N3O2S2/c1-14(18(2,15)16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)"

"InChIKey=YIXKIEAVBDBFMZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12558"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

49

"8AFB38890D64C077_3EEF7D39EE6520C1_1031_UN"

"8AFB38890D64C077"

"CN(C1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)[S](=O)(=O)C"

"C22H25N3O4S2"

459.5772

7

0

7

118.12

0.3636

750.3452

0.5086

0.3333

2 0

7

31

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C22H25N3O4S2/c1-5-29-21(26)20-14(2)25(19-8-6-7-17(19)20)22-23-18(13-30-22)15-9-11-16(12-10-15)24(3)31(4,27)28/h9-13H,5-8H2,1-4H3"

"InChIKey=HFBMOVKHZMOLDC-UHFFFAOYSA-N"

"8AFB38890D64C077"

0

null

0

""

"0 0 0 0 0 0"

4.029

null

125

"plus 50 ester 35 unfavorable_heavy_atom_count 40"

"56321857E959405C"

"[CH3:1][N:2]([C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[S:15](=[O:16])(=[O:17])[CH3:18].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=O>>[CH3:1][N:2]([C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:42]4=[C:38]([C:37](=[C:44]3[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]4)[S:15](=[O:16])(=[O:17])[CH3:18]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H13N3O2S2/c1-14(18(2,15)16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H25N3O4S2/c1-5-29-21(26)20-14(2)25(19-8-6-7-17(19)20)22-23-18(13-30-22)15-9-11-16(12-10-15)24(3)31(4,27)28/h9-13H,5-8H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-YIXKIEAVBDBFMZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--HFBMOVKHZMOLDC-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-VMSSSJZNGJ-HFBMOVKHZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=WFUVHCYGNZQCDWLBM-NUHFFFADPSCTJSA"

"A174C8B6CD5CFC7A"

"CN(C1=CC=C(C=C1)C2=CSC(=N2)N)[S](=O)(=O)C"

ENAMINE2019Q4

"EN300-12558"

"InChI=1S/C11H13N3O2S2/c1-14(18(2,15)16)9-5-3-8(4-6-9)10-7-17-11(12)13-10/h3-7H,1-2H3,(H2,12,13)"

"InChIKey=YIXKIEAVBDBFMZ-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-12558"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

50

"B65ABE2BB8F1B16A_6EB84E5846A6E73D_1031_UN"

"B65ABE2BB8F1B16A"

"[N]3(CC1=CC=C(S1)[S](=O)(=O)N2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C"

"C20H28N2O4S2"

424.5722

7

0

6

105.23

0.55

645.0814

0.6149

0

1 0

6

28

"0 0 0 0 0 0"

3

2

1

"InChI=1S/C20H28N2O4S2/c1-5-26-20(23)19-14(2)15(3)22(16(19)4)13-17-9-10-18(27-17)28(24,25)21-11-7-6-8-12-21/h9-10H,5-8,11-13H2,1-4H3"

"InChIKey=MEDNKOQAPGCHTB-UHFFFAOYSA-N"

"B65ABE2BB8F1B16A"

0

null

0

""

"0 0 0 0 0 0"

2.365

null

55

"ester 35 unfavorable_heavy_atom_count 20"

"041A641E6E8B0BD2"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([S:7]1)[S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([S:7]1)[S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[C:41](=[C:39]([C:38](=[C:44]3[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16N2O2S2/c11-8-9-4-5-10(15-9)16(13,14)12-6-2-1-3-7-12/h4-5H,1-3,6-8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H28N2O4S2/c1-5-26-20(23)19-14(2)15(3)22(16(19)4)13-17-9-10-18(27-17)28(24,25)21-11-7-6-8-12-21/h9-10H,5-8,11-13H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-WLLPHCYNAIIAFO-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--MEDNKOQAPGCHTB-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZGKOOMCJDH-MEDNKOQAPG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=UCOHBLHTQSNWMZDKL-NUHFFFADPSCTJSA"

"B777BB159FE7C81A"

"NCC1=CC=C(S1)[S](=O)(=O)N2CCCCC2"

ENAMINE2019Q4

"EN300-25480"

"InChI=1S/C10H16N2O2S2/c11-8-9-4-5-10(15-9)16(13,14)12-6-2-1-3-7-12/h4-5H,1-3,6-8,11H2"

"InChIKey=WLLPHCYNAIIAFO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25480"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

51

"F6F71D28AC54A81A_28EC0E9ABCDE14A1_1031_UN"

"F6F71D28AC54A81A"

"[N]3(CC1=CC=C(S1)[S](=O)(=O)N2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C21H28N2O4S2"

436.5832

7

0

6

105.23

0.5714

689.2849

0.5999

0

1 0

6

29

"0 0 0 0 0 0"

3

4

2

"InChI=1S/C21H28N2O4S2/c1-3-27-21(24)20-15(2)23(18-9-7-8-17(18)20)14-16-10-11-19(28-16)29(25,26)22-12-5-4-6-13-22/h10-11H,3-9,12-14H2,1-2H3"

"InChIKey=HXCZZMNDYUYJJV-UHFFFAOYSA-N"

"F6F71D28AC54A81A"

0

null

0

""

"0 0 0 0 0 0"

2.173

null

62

"ester 35 unfavorable_heavy_atom_count 26.6667"

"8A046997C8EE8929"

"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([S:7]1)[S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([S:7]1)[S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[C:43]4=[C:39]([C:38](=[C:45]3[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]4"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16N2O2S2/c11-8-9-4-5-10(15-9)16(13,14)12-6-2-1-3-7-12/h4-5H,1-3,6-8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H28N2O4S2/c1-3-27-21(24)20-15(2)23(18-9-7-8-17(18)20)14-16-10-11-19(28-16)29(25,26)22-12-5-4-6-13-22/h10-11H,3-9,12-14H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-WLLPHCYNAIIAFO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--HXCZZMNDYUYJJV-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-ZUIMQNKQNY-HXCZZMNDYU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RXVGTKHJUAOECEOQW-NUHFFFADPSCTJSA"

"B777BB159FE7C81A"

"NCC1=CC=C(S1)[S](=O)(=O)N2CCCCC2"

ENAMINE2019Q4

"EN300-25480"

"InChI=1S/C10H16N2O2S2/c11-8-9-4-5-10(15-9)16(13,14)12-6-2-1-3-7-12/h4-5H,1-3,6-8,11H2"

"InChIKey=WLLPHCYNAIIAFO-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25480"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

52

"8A6613DF4E613642_418422807765A190_1031_UN"

"8A6613DF4E613642"

"CC1=CSC(=N1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"

"C15H20N2O2S"

292.3952

5

0

4

72.36

0.4667

352.7652

0.7616

0

1 0

4

20

"0 0 0 0 0 0"

2

0

"InChI=1S/C15H20N2O2S/c1-6-19-15(18)14-10(3)11(4)17(12(14)5)7-13-16-9(2)8-20-13/h8H,6-7H2,1-5H3"

"InChIKey=UWYLNPYLBIHXAK-UHFFFAOYSA-N"

"8A6613DF4E613642"

0

null

0

""

"0 0 0 0 0 0"

2.481

null

35

"ester 35"

"AA900A7DD74F9A28"

"[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][NH2:8].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][N:8]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3<>C15H20N2O2S/c1-6-19-15(18)14-10(3)11(4)17(12(14)5)7-13-16-9(2)8-20-13/h8H,6-7H2,1-5H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OJEGLCVIHVSMMR-UHFFFAOYSA-N--UWYLNPYLBIHXAK-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-RIBLDLCRUJ-UWYLNPYLBI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=HAIVRNSEKAHHCLHFK-NUHFFFADPSCTJSA"

"984BD7CDAE248EB7"

"CC1=CSC(=N1)CN"

ENAMINE2019Q4

"EN300-25604"

"InChI=1S/C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3"

"InChIKey=OJEGLCVIHVSMMR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25604"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

53

"801D7D36A853CBD7_07D062428D1D520C_1031_UN"

"801D7D36A853CBD7"

"CC1=CSC(=N1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"

"C16H20N2O2S"

304.4062

5

0

4

72.36

0.5

392.4733

0.7627

0

1 0

4

21

"0 0 0 0 0 0"

2

3

2

1

"InChI=1S/C16H20N2O2S/c1-4-20-16(19)15-11(3)18(13-7-5-6-12(13)15)8-14-17-10(2)9-21-14/h9H,4-8H2,1-3H3"

"InChIKey=SQDHOIQIUYHZIO-UHFFFAOYSA-N"

"801D7D36A853CBD7"

0

null

0

""

"0 0 0 0 0 0"

2.289

null

35

"ester 35"

"0FD5305FBB758B46"

"[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][NH2:8].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[CH2:7][N:8]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]3"

Paal-Knorr Pyrrole Synthesis

1,031

71

0

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3<>C16H20N2O2S/c1-4-20-16(19)15-11(3)18(13-7-5-6-12(13)15)8-14-17-10(2)9-21-14/h9H,4-8H2,1-3H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OJEGLCVIHVSMMR-UHFFFAOYSA-N--SQDHOIQIUYHZIO-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-FYEHWWKFCH-SQDHOIQIUY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=JSXWLAMDVLWZBCQGK-NUHFFFADPSCTJSA"

"984BD7CDAE248EB7"

"CC1=CSC(=N1)CN"

ENAMINE2019Q4

"EN300-25604"

"InChI=1S/C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3"

"InChIKey=OJEGLCVIHVSMMR-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-25604"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

1

plus

54

"9AEA45B98E871802_34DF5FB09C12CAA4_1031_UN"

"9AEA45B98E871802"

"[N]3(C1=CC(=NO1)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"

"C19H20N2O3"

324.3786

5

0

4

57.26

0.2632

438.3278

0.7197

0.3333

1 0

4

24

"0 0 0 0 0 0"

3

0

"InChI=1S/C19H20N2O3/c1-5-23-19(22)18-12(2)13(3)21(14(18)4)17-11-16(20-24-17)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3"

"InChIKey=UHUHNJGTLUKFON-UHFFFAOYSA-N"

"9AEA45B98E871802"

0

null

0

""

"0 0 0 0 0 0"

4.654

null

35

"ester 35"

"0217A9870239F541"

"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2<>C19H20N2O3/c1-5-23-19(22)18-12(2)13(3)21(14(18)4)17-11-16(20-24-17)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3/d+"

"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HLOHVVZZMMMDMM-UHFFFAOYSA-N--UHUHNJGTLUKFON-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WWJBVLVALR-UHUHNJGTLU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=RINXYFOBPGQNPIFHR-NUHFFFADPSCTJSA"

"ED10AAFD4553E583"

"NC1=CC(=NO1)C2=CC=CC=C2"

ENAMINE2019Q4

"EN300-23673"

"InChI=1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2"

"InChIKey=HLOHVVZZMMMDMM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-23673"

"D9CFF54DD9412F27"

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

ENAMINE2019Q4

"EN300-311626"

"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"

"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-311626"

1

plus

55

"AE38127D301ED6E5_728B1F72666A3938_1031_UN"

"AE38127D301ED6E5"

"[N]3(C1=CC(=NO1)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"

"C20H20N2O3"

336.3896

5

0

4

57.26

0.3

479.5617

0.722

0.3333

1 0

4

25

"0 0 0 0 0 0"

3

4

3

1

"InChI=1S/C20H20N2O3/c1-3-24-20(23)19-13(2)22(17-11-7-10-15(17)19)18-12-16(21-25-18)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3"

"InChIKey=YWKGZOYPAXOANX-UHFFFAOYSA-N"

"AE38127D301ED6E5"

0

null

0

""

"0 0 0 0 0 0"

4.462

null

35

"ester 35"

"5DF677100CAF29E5"

"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]4"

Paal-Knorr Pyrrole Synthesis

1,031

81

0

"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"

""

1

0

"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2<>C20H20N2O3/c1-3-24-20(23)19-13(2)22(17-11-7-10-15(17)19)18-12-16(21-25-18)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3/d+"

"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HLOHVVZZMMMDMM-UHFFFAOYSA-N--YWKGZOYPAXOANX-UHFFFAOYSA-N"

"Short-RInChIKey=SA-FUHFF-WVCOEQUPIW-YWKGZOYPAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"

"Web-RInChIKey=ATIPCZBOWPAZFUDHG-NUHFFFADPSCTJSA"

"ED10AAFD4553E583"

"NC1=CC(=NO1)C2=CC=CC=C2"

ENAMINE2019Q4

"EN300-23673"

"InChI=1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2"

"InChIKey=HLOHVVZZMMMDMM-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-23673"

"9F9BB58F2339DCBB"

"CCOC(=O)C(C1CCCC1=O)C(=O)C"

ENAMINE2019Q4

"EN300-312995"

"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"

"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"

0

"www.enaminestore.com/catalog/EN300-312995"

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