product_name
stringlengths 43
43
| product_hashisy
stringlengths 18
18
| product_smiles
stringlengths 16
158
| formula
stringlengths 7
20
| weight
float64 96.1
933
| rotbonds
int64 0
22
| h_donors
int64 0
8
| h_acceptors
int64 0
17
| e_tpsa
float64 0
297
| fsp3
float64 0
0.93
| complexity
float64 54
1.74k
| product_qed_score
float64 0.05
0.94
⌀ | benzenoid_index
float64 0
1
| charged_group_counts
stringclasses 37
values | hydrogen_bond_center_count
int64 0
17
| heavy_atoms
int64 7
63
| stereo_count
stringclasses 59
values | ring_system_count
int64 1
6
| e_nesssr
int64 1
13
| e_nsssr
int64 1
11
| product_aroring_count
int64 0
8
| product_aliring_count
int64 0
12
| stdinchi
stringlengths 2
347
| stdinchikey
stringlengths 2
38
| product_stereo_tauto_hash
stringlengths 18
18
| ro5_violations
float64 0
4
⌀ | ro3_violations
float64 0
6
⌀ | pains_filter_match_count
int64 0
3
| pains_filter_match_name
stringclasses 30
values | genotoxic_alerts
stringclasses 29
values | xlogp2
float64 -7.49
14.2
⌀ | xlogp
float64 -6.48
13.3
⌀ | bw_demerit_score
int64 0
2.05k
| bw_demerit_components
stringlengths 2
287
| reaction_hashisy
stringlengths 18
18
| reaction_smiles
stringlengths 95
979
| transform_name
stringclasses 12
values | transform_id
int64 1.03k
2.88k
| lhasa_score
int64 24
81
| min_delta
int64 0
0
| lhasa_scoring_history
stringlengths 2
789
| lhasa_reaction_conditions
stringclasses 9
values | lhasa_reaction_actual_conditions
stringclasses 7
values | lhasa_reaction_warnings
stringclasses 1
value | reaction_delta_ring_count
int64 0
2
| reaction_delta_aroring_count
int64 -1
1
| reaction_delta_aliring_count
int64 0
3
| rinchi
stringlengths 104
695
| rinchikey_long
stringlengths 110
110
| rinchikey_short
stringlengths 81
81
| rinchikey_web
stringlengths 49
49
| r1_hashisy
stringlengths 18
18
| r1_smiles
stringlengths 5
106
| r1_bbsource
stringclasses 1
value | r1_ident
stringlengths 13
15
| r1_inchi
stringlengths 30
227
| r1_inchikey
stringlengths 38
38
| r1_protection_required
int64 0
1
| r1_protected
int64 0
1
| r1_url
stringlengths 42
44
| r2_hashisy
stringlengths 18
18
| r2_smiles
stringlengths 6
66
| r2_bbsource
stringclasses 2
values | r2_ident
stringlengths 13
15
| r2_inchi
stringlengths 31
154
| r2_inchikey
stringlengths 38
38
| r2_protection_required
int64 0
1
| r2_protected
int64 0
1
| r2_url
stringlengths 42
44
| fmt_chunkid
int64 1
12k
| score_class
stringclasses 1
value | record_number
int64 1
9.47k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 4
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 4
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 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
| 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
| 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
| 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
| 4
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 4
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 1
| 1
| 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
| 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
| 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
| 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
| 2
| 1
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 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
| 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
| 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
| 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
| 4
| 2
| 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
| 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
| 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
| 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
| 2
| 2
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 3
| 3
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 56
|
"9F7058C330858C80_F9EE69DABCF26894_1031_UN"
|
"9F7058C330858C80"
|
"[N]4(C2=C1C=CC=CC1=NC(=N2)CN3CCNCC3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H29N5O2"
| 407.5144
| 6
| 1
| 6
| 72.28
| 0.4348
| 583.9408
| 0.7104
| 0.3333
|
4 0
| 6
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H29N5O2/c1-5-30-23(29)21-15(2)16(3)28(17(21)4)22-18-8-6-7-9-19(18)25-20(26-22)14-27-12-10-24-11-13-27/h6-9,24H,5,10-14H2,1-4H3"
|
"InChIKey=GZHMDIBRSKSWIG-UHFFFAOYSA-N"
|
"9F7058C330858C80"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.616
| 1.877
| 318
|
"plus 150 ester 35 unfavorable_heavy_atom_count 33.3333 schiff_base 100"
|
"8E1DB0B9BBF2E32A"
|
"[NH2:1][C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][N:13]3[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]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>>[N:1]4([C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][N:13]3[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]3)[C:44](=[C:42]([C:41](=[C:47]4[CH3:49])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH3:43])[CH3:46]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H17N5/c14-13-10-3-1-2-4-11(10)16-12(17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2,(H2,14,16,17)<>C23H29N5O2/c1-5-30-23(29)21-15(2)16(3)28(17(21)4)22-18-8-6-7-9-19(18)25-20(26-22)14-27-12-10-24-11-13-27/h6-9,24H,5,10-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XNNKGPVDSHYBLT-UHFFFAOYSA-N--GZHMDIBRSKSWIG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LGRPKBMRGV-GZHMDIBRSK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OZTSYKRHJHWUBUHQA-NUHFFFADPSCTJSA"
|
"20219C9765B347B3"
|
"NC2=C1C=CC=CC1=NC(=N2)CN3CCNCC3"
|
ENAMINE2019Q4
|
"EN300-24058"
|
"InChI=1S/C13H17N5/c14-13-10-3-1-2-4-11(10)16-12(17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2,(H2,14,16,17)"
|
"InChIKey=XNNKGPVDSHYBLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24058"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 57
|
"B58A85DCF8FEA7DD_BFBA2918468A9B08_1031_UN"
|
"B58A85DCF8FEA7DD"
|
"[N]4(C2=C1C=CC=CC1=NC(=N2)CN3CCNCC3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H29N5O2"
| 419.5254
| 6
| 1
| 6
| 72.28
| 0.4583
| 627.0909
| 0.6944
| 0.3333
|
4 0
| 6
| 31
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C24H29N5O2/c1-3-31-24(30)22-16(2)29(20-10-6-8-18(20)22)23-17-7-4-5-9-19(17)26-21(27-23)15-28-13-11-25-12-14-28/h4-5,7,9,25H,3,6,8,10-15H2,1-2H3"
|
"InChIKey=QUMSNQAYUGXDRW-UHFFFAOYSA-N"
|
"B58A85DCF8FEA7DD"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.424
| 1.917
| 325
|
"plus 150 ester 35 unfavorable_heavy_atom_count 40 schiff_base 100"
|
"A95E45436EEFA966"
|
"[NH2:1][C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][N:13]3[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]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>>[N:1]4([C:2]2=[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:8]1=[N:9][C:10](=[N:11]2)[CH2:12][N:13]3[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]3)[C:46]5=[C:42]([C:41](=[C:48]4[CH3:50])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH2:43][CH2:44][CH2:45]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
| 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!C13H17N5/c14-13-10-3-1-2-4-11(10)16-12(17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2,(H2,14,16,17)<>C24H29N5O2/c1-3-31-24(30)22-16(2)29(20-10-6-8-18(20)22)23-17-7-4-5-9-19(17)26-21(27-23)15-28-13-11-25-12-14-28/h4-5,7,9,25H,3,6,8,10-15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XNNKGPVDSHYBLT-UHFFFAOYSA-N--QUMSNQAYUGXDRW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LRJSGASHUJ-QUMSNQAYUG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LXHYMHZCVOSEQUKGR-NUHFFFADPSCTJSA"
|
"20219C9765B347B3"
|
"NC2=C1C=CC=CC1=NC(=N2)CN3CCNCC3"
|
ENAMINE2019Q4
|
"EN300-24058"
|
"InChI=1S/C13H17N5/c14-13-10-3-1-2-4-11(10)16-12(17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2,(H2,14,16,17)"
|
"InChIKey=XNNKGPVDSHYBLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24058"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 58
|
"21753E0A9A411893_A6B81DF2EA7055A7_1031_UN"
|
"21753E0A9A411893"
|
"[N]3(C1=N[N](C=C1)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H21N3O2"
| 323.3938
| 5
| 0
| 3
| 49.05
| 0.2632
| 438.3278
| 0.7388
| 0.3333
|
1 0
| 3
| 24
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H21N3O2/c1-5-24-19(23)18-13(2)14(3)22(15(18)4)17-11-12-21(20-17)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3"
|
"InChIKey=MBSPECZZCLANTJ-UHFFFAOYSA-N"
|
"21753E0A9A411893"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.048
| 4.235
| 35
|
"ester 35"
|
"C8A4C3CFBDE4C901"
|
"[NH2:1][C:2]1=[N:3][N:4]([CH:5]=[CH:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH: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=[N:3][N:4]([CH:5]=[CH:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH: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
| 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!C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)<>C19H21N3O2/c1-5-24-19(23)18-13(2)14(3)22(15(18)4)17-11-12-21(20-17)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BQQFSUKXGGGGLV-UHFFFAOYSA-N--MBSPECZZCLANTJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AHRUHBJBAS-MBSPECZZCL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JBYPNLLOBYQDBQRXW-NUHFFFADPSCTJSA"
|
"7F77E8BF33317A80"
|
"NC1=N[N](C=C1)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-28590"
|
"InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)"
|
"InChIKey=BQQFSUKXGGGGLV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28590"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 59
|
"0318C510916834B8_E0EC5D301008A63B_1031_UN"
|
"0318C510916834B8"
|
"[N]3(C1=N[N](C=C1)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H21N3O2"
| 335.4048
| 5
| 0
| 3
| 49.05
| 0.3
| 479.5617
| 0.7372
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H21N3O2/c1-3-25-20(24)19-14(2)23(17-11-7-10-16(17)19)18-12-13-22(21-18)15-8-5-4-6-9-15/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3"
|
"InChIKey=JQRKWMSDXVTIBL-UHFFFAOYSA-N"
|
"0318C510916834B8"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.856
| 4.275
| 35
|
"ester 35"
|
"CDBBAE2265B19E95"
|
"[NH2:1][C:2]1=[N:3][N:4]([CH:5]=[CH:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH: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=[N:3][N:4]([CH:5]=[CH:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH: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
| 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!C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)<>C20H21N3O2/c1-3-25-20(24)19-14(2)23(17-11-7-10-16(17)19)18-12-13-22(21-18)15-8-5-4-6-9-15/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BQQFSUKXGGGGLV-UHFFFAOYSA-N--JQRKWMSDXVTIBL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HPNHQQCJFO-JQRKWMSDXV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GVPUFBMZRZHSJOHEY-NUHFFFADPSCTJSA"
|
"7F77E8BF33317A80"
|
"NC1=N[N](C=C1)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-28590"
|
"InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)"
|
"InChIKey=BQQFSUKXGGGGLV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28590"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 60
|
"64DB01A233545874_91595D285A2EDCB6_1031_UN"
|
"64DB01A233545874"
|
"CCC(CC)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)N2CCCC2"
|
"C21H36N2O2"
| 348.5276
| 9
| 0
| 3
| 34.47
| 0.7619
| 418.1191
| 0.6542
| 0
|
1 0
| 3
| 25
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C21H36N2O2/c1-7-18(8-2)19(22-12-10-11-13-22)14-23-16(5)15(4)20(17(23)6)21(24)25-9-3/h18-19H,7-14H2,1-6H3"
|
"InChIKey=JDFCYBXEBQMTJP-UHFFFAOYSA-N"
|
"64DB01A233545874"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.628
| 4.37
| 35
|
"ester 35"
|
"B1DEBCD8790CD8BE"
|
"[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:46](=[C:44]([C:43](=[C:49]1[CH3:51])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH3:45])[CH3:48])[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13]2"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H24N2/c1-3-10(4-2)11(9-12)13-7-5-6-8-13/h10-11H,3-9,12H2,1-2H3<>C21H36N2O2/c1-7-18(8-2)19(22-12-10-11-13-22)14-23-16(5)15(4)20(17(23)6)21(24)25-9-3/h18-19H,7-14H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JCIYYWWMJRUVEI-UHFFFAOYSA-N--JDFCYBXEBQMTJP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MEFXSPLCFO-JDFCYBXEBQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KLZAVXDECYCIHIOXY-NUHFFFADPSCTJSA"
|
"4896A865836FF391"
|
"CCC(CC)C(CN)N1CCCC1"
|
ENAMINE2019Q4
|
"EN300-28553"
|
"InChI=1S/C11H24N2/c1-3-10(4-2)11(9-12)13-7-5-6-8-13/h10-11H,3-9,12H2,1-2H3"
|
"InChIKey=JCIYYWWMJRUVEI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28553"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 61
|
"4017CD20BC744AFF_D70D1DEAA0562F2A_1031_UN"
|
"4017CD20BC744AFF"
|
"CCC(CC)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)N3CCCC3"
|
"C22H36N2O2"
| 360.5386
| 9
| 0
| 3
| 34.47
| 0.7727
| 459.0586
| 0.6521
| 0
|
1 0
| 3
| 26
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C22H36N2O2/c1-5-17(6-2)20(23-13-8-9-14-23)15-24-16(4)21(22(25)26-7-3)18-11-10-12-19(18)24/h17,20H,5-15H2,1-4H3"
|
"InChIKey=ZUVNWJBSXCJCAJ-UHFFFAOYSA-N"
|
"4017CD20BC744AFF"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.436
| 4.41
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"AE450F57B17D75A9"
|
"[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]2[CH2:45][CH2:46][CH2:47][C:48]2=O)[C:50]([CH3:52])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:48]2=[C:44]([C:43](=[C:50]1[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]2)[N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C11H24N2/c1-3-10(4-2)11(9-12)13-7-5-6-8-13/h10-11H,3-9,12H2,1-2H3<>C22H36N2O2/c1-5-17(6-2)20(23-13-8-9-14-23)15-24-16(4)21(22(25)26-7-3)18-11-10-12-19(18)24/h17,20H,5-15H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JCIYYWWMJRUVEI-UHFFFAOYSA-N--ZUVNWJBSXCJCAJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MBUGKZRGMW-ZUVNWJBSXC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VSAHOVFRGKPLNYUHD-NUHFFFADPSCTJSA"
|
"4896A865836FF391"
|
"CCC(CC)C(CN)N1CCCC1"
|
ENAMINE2019Q4
|
"EN300-28553"
|
"InChI=1S/C11H24N2/c1-3-10(4-2)11(9-12)13-7-5-6-8-13/h10-11H,3-9,12H2,1-2H3"
|
"InChIKey=JCIYYWWMJRUVEI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28553"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 62
|
"672E6F14E4DACA73_BDC45AADC6BA61BE_1031_UN"
|
"672E6F14E4DACA73"
|
"[N]2(CCC1CCCO1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C16H25NO3"
| 279.3784
| 6
| 0
| 3
| 40.46
| 0.6875
| 333.6837
| 0.793
| 0
|
0 0
| 3
| 20
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C16H25NO3/c1-5-19-16(18)15-11(2)12(3)17(13(15)4)9-8-14-7-6-10-20-14/h14H,5-10H2,1-4H3"
|
"InChIKey=NZNIQEDRUBWCSB-UHFFFAOYSA-N"
|
"672E6F14E4DACA73"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.727
| 2.785
| 35
|
"ester 35"
|
"E73109081E1FEAB1"
|
"[NH2:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][O:8]1.[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]2([CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][O:8]1)[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H13NO/c7-4-3-6-2-1-5-8-6/h6H,1-5,7H2<>C16H25NO3/c1-5-19-16(18)15-11(2)12(3)17(13(15)4)9-8-14-7-6-10-20-14/h14H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZCOIVJPCZLPQPT-UHFFFAOYSA-N--NZNIQEDRUBWCSB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PQORMXMCVR-NZNIQEDRUB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RYTZLCAKMSTAFZBAK-NUHFFFADPSCTJSA"
|
"640BAFE01FFB4E99"
|
"NCCC1CCCO1"
|
ENAMINE2019Q4
|
"EN300-27797"
|
"InChI=1S/C6H13NO/c7-4-3-6-2-1-5-8-6/h6H,1-5,7H2"
|
"InChIKey=ZCOIVJPCZLPQPT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-27797"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 63
|
"B5ECE3F69DF57973_FB901A6F3CC29222_1031_UN"
|
"B5ECE3F69DF57973"
|
"[N]2(CCC1CCCO1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C17H25NO3"
| 291.3894
| 6
| 0
| 3
| 40.46
| 0.7059
| 373.0467
| 0.7979
| 0
|
0 0
| 3
| 21
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C17H25NO3/c1-3-20-17(19)16-12(2)18(15-8-4-7-14(15)16)10-9-13-6-5-11-21-13/h13H,3-11H2,1-2H3"
|
"InChIKey=NYAINFBKGXEOEE-UHFFFAOYSA-N"
|
"B5ECE3F69DF57973"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.535
| 2.825
| 35
|
"ester 35"
|
"2093BB040E50C189"
|
"[NH2:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][O:8]1.[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>>[N:1]2([CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][O:8]1)[C:32]3=[C:28]([C:27](=[C:34]2[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H13NO/c7-4-3-6-2-1-5-8-6/h6H,1-5,7H2<>C17H25NO3/c1-3-20-17(19)16-12(2)18(15-8-4-7-14(15)16)10-9-13-6-5-11-21-13/h13H,3-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZCOIVJPCZLPQPT-UHFFFAOYSA-N--NYAINFBKGXEOEE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YHWCHRNSYO-NYAINFBKGX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RZQASLWVKJYWMNNGV-NUHFFFADPSCTJSA"
|
"640BAFE01FFB4E99"
|
"NCCC1CCCO1"
|
ENAMINE2019Q4
|
"EN300-27797"
|
"InChI=1S/C6H13NO/c7-4-3-6-2-1-5-8-6/h6H,1-5,7H2"
|
"InChIKey=ZCOIVJPCZLPQPT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-27797"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 64
|
"5EEED91D27DBA712_3F89D5AF6C705223_1031_UN"
|
"5EEED91D27DBA712"
|
"CCN(CC)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CC(C)C"
|
"C20H36N2O2"
| 336.5166
| 10
| 0
| 3
| 34.47
| 0.75
| 381.8351
| 0.6267
| 0
|
1 0
| 3
| 24
|
"1 0 1 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C20H36N2O2/c1-9-21(10-2)18(12-14(4)5)13-22-16(7)15(6)19(17(22)8)20(23)24-11-3/h14,18H,9-13H2,1-8H3"
|
"InChIKey=RWHODUFCBNHBJJ-UHFFFAOYSA-N"
|
"5EEED91D27DBA712"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.61
| 4.264
| 35
|
"ester 35"
|
"04A8CF2A478E380E"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[CH2:9][CH:10]([CH3:11])[CH3:12].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]([CH3:44])[C:45]([CH3:47])=O)[C:48]([CH3:50])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:45](=[C:43]([C:42](=[C:48]1[CH3:50])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH3:44])[CH3:47])[CH2:9][CH:10]([CH3:11])[CH3:12]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H24N2/c1-5-12(6-2)10(8-11)7-9(3)4/h9-10H,5-8,11H2,1-4H3<>C20H36N2O2/c1-9-21(10-2)18(12-14(4)5)13-22-16(7)15(6)19(17(22)8)20(23)24-11-3/h14,18H,9-13H2,1-8H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VFIZLVLYYTWDDN-UHFFFAOYSA-N--RWHODUFCBNHBJJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IYKJGIXLUB-RWHODUFCBN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JDLXCQRYJCCGCZKOQ-NUHFFFADPSCTJSA"
|
"E64620E2B5317D04"
|
"CCN(CC)C(CN)CC(C)C"
|
ENAMINE2019Q4
|
"EN300-28606"
|
"InChI=1S/C10H24N2/c1-5-12(6-2)10(8-11)7-9(3)4/h9-10H,5-8,11H2,1-4H3"
|
"InChIKey=VFIZLVLYYTWDDN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28606"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 65
|
"65946B0563D5B885_79DD956D9608A1BF_1031_UN"
|
"65946B0563D5B885"
|
"CCN(CC)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CC(C)C"
|
"C21H36N2O2"
| 348.5276
| 10
| 0
| 3
| 34.47
| 0.7619
| 422.1191
| 0.6264
| 0
|
1 0
| 3
| 25
|
"1 0 1 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C21H36N2O2/c1-7-22(8-2)17(13-15(4)5)14-23-16(6)20(21(24)25-9-3)18-11-10-12-19(18)23/h15,17H,7-14H2,1-6H3"
|
"InChIKey=FNRQQJUEMNAWDC-UHFFFAOYSA-N"
|
"65946B0563D5B885"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.418
| 4.304
| 35
|
"ester 35"
|
"65EA86CEA347A168"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[CH2:9][CH:10]([CH3:11])[CH3:12].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]1[CH2:44][CH2:45][CH2:46][C:47]1=O)[C:49]([CH3:51])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:47]2=[C:43]([C:42](=[C:49]1[CH3:51])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH2:44][CH2:45][CH2:46]2)[CH2:9][CH:10]([CH3:11])[CH3:12]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H24N2/c1-5-12(6-2)10(8-11)7-9(3)4/h9-10H,5-8,11H2,1-4H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H36N2O2/c1-7-22(8-2)17(13-15(4)5)14-23-16(6)20(21(24)25-9-3)18-11-10-12-19(18)23/h15,17H,7-14H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-VFIZLVLYYTWDDN-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--FNRQQJUEMNAWDC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YFPTWLMOMP-FNRQQJUEMN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IJEDCULRNVWDDBKPU-NUHFFFADPSCTJSA"
|
"E64620E2B5317D04"
|
"CCN(CC)C(CN)CC(C)C"
|
ENAMINE2019Q4
|
"EN300-28606"
|
"InChI=1S/C10H24N2/c1-5-12(6-2)10(8-11)7-9(3)4/h9-10H,5-8,11H2,1-4H3"
|
"InChIKey=VFIZLVLYYTWDDN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28606"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 66
|
"D2DA92F8A51DA5DE_9E61A68586D34EBF_1031_UN"
|
"D2DA92F8A51DA5DE"
|
"[N]3(C1=CSC(=N1)N2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H25N3O2S"
| 347.4744
| 5
| 0
| 5
| 75.6
| 0.5556
| 443.9798
| 0.7437
| 0
|
2 0
| 5
| 24
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2S/c1-5-23-17(22)16-12(2)13(3)21(14(16)4)15-11-24-18(19-15)20-9-7-6-8-10-20/h11H,5-10H2,1-4H3"
|
"InChIKey=TVOWHYRZAXQEFW-UHFFFAOYSA-N"
|
"D2DA92F8A51DA5DE"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.71
| null | 85
|
"plus 50 ester 35"
|
"77A906E999D00A04"
|
"[NH2:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[N:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[N:1]3([C:2]1=[CH:3][S:4][C:5](=[N:6]1)[N:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:34](=[C:32]([C:31](=[C:37]3[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2<>C18H25N3O2S/c1-5-23-17(22)16-12(2)13(3)21(14(16)4)15-11-24-18(19-15)20-9-7-6-8-10-20/h11H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UXCNXLNTJSYWJW-UHFFFAOYSA-N--TVOWHYRZAXQEFW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VWJVUXZIAY-TVOWHYRZAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XVJYSNFSCKMICSLBW-NUHFFFADPSCTJSA"
|
"47AE53C85F926198"
|
"NC1=CSC(=N1)N2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-28613"
|
"InChI=1S/C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2"
|
"InChIKey=UXCNXLNTJSYWJW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28613"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 67
|
"7192E88F242FB4FD_D835E6477CABBD23_1031_UN"
|
"7192E88F242FB4FD"
|
"[N]3(C1=CSC(=N1)N2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H25N3O2S"
| 359.4854
| 5
| 0
| 5
| 75.6
| 0.5789
| 485.2897
| 0.7361
| 0
|
2 0
| 5
| 25
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C19H25N3O2S/c1-3-24-18(23)17-13(2)22(15-9-7-8-14(15)17)16-12-25-19(20-16)21-10-5-4-6-11-21/h12H,3-11H2,1-2H3"
|
"InChIKey=HCWVHNVKDKVXIR-UHFFFAOYSA-N"
|
"7192E88F242FB4FD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.518
| null | 85
|
"plus 50 ester 35"
|
"76206EB269E9A9B1"
|
"[NH2:1][C:2]1=[CH:3][S:4][C:5](=[N:6]1)[N:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]3[CH2:33][CH2:34][CH2:35][C:36]3=O)[C:38]([CH3:40])=O>>[N:1]3([C:2]1=[CH:3][S:4][C:5](=[N:6]1)[N:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[C:36]4=[C:32]([C:31](=[C:38]3[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]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
| 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!C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2<>C19H25N3O2S/c1-3-24-18(23)17-13(2)22(15-9-7-8-14(15)17)16-12-25-19(20-16)21-10-5-4-6-11-21/h12H,3-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UXCNXLNTJSYWJW-UHFFFAOYSA-N--HCWVHNVKDKVXIR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XJKCQKQAPO-HCWVHNVKDK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZQZLOHJPYNAANFGDH-NUHFFFADPSCTJSA"
|
"47AE53C85F926198"
|
"NC1=CSC(=N1)N2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-28613"
|
"InChI=1S/C8H13N3S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5,9H2"
|
"InChIKey=UXCNXLNTJSYWJW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28613"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 68
|
"94D1B6DD2C847FF4_9045527172A8E802_1031_UN"
|
"94D1B6DD2C847FF4"
|
"[N]3(CCCN1CCN(CC1)C2=NC=CC=N2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H31N5O2"
| 385.5082
| 8
| 0
| 6
| 63.49
| 0.5714
| 491.1876
| 0.6886
| 0
|
4 0
| 6
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H31N5O2/c1-5-28-20(27)19-16(2)17(3)26(18(19)4)11-7-10-24-12-14-25(15-13-24)21-22-8-6-9-23-21/h6,8-9H,5,7,10-15H2,1-4H3"
|
"InChIKey=QWZBIFZPHDUIOM-UHFFFAOYSA-N"
|
"94D1B6DD2C847FF4"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.473
| 1.901
| 205
|
"plus 150 ester 35 unfavorable_heavy_atom_count 20"
|
"73CC7F9657402FD4"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([CH2:9][CH2:10]1)[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[N:16]2.[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>>[N:1]3([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([CH2:9][CH2:10]1)[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[N:16]2)[C:44](=[C:42]([C:41](=[C:47]3[CH3:49])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH3:43])[CH3:46]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H19N5/c12-3-1-6-15-7-9-16(10-8-15)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2<>C21H31N5O2/c1-5-28-20(27)19-16(2)17(3)26(18(19)4)11-7-10-24-12-14-25(15-13-24)21-22-8-6-9-23-21/h6,8-9H,5,7,10-15H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BCPGGRWLIFPTLE-UHFFFAOYSA-N--QWZBIFZPHDUIOM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HWABCNGWJK-QWZBIFZPHD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SISRLFTVKWJYHOILI-NUHFFFADPSCTJSA"
|
"498AA73CABE9C725"
|
"NCCCN1CCN(CC1)C2=NC=CC=N2"
|
ENAMINE2019Q4
|
"EN300-29441"
|
"InChI=1S/C11H19N5/c12-3-1-6-15-7-9-16(10-8-15)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2"
|
"InChIKey=BCPGGRWLIFPTLE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29441"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 69
|
"F64C2EAAF57D805E_D61112B388D01B9E_1031_UN"
|
"F64C2EAAF57D805E"
|
"[N]3(CCCN1CCN(CC1)C2=NC=CC=N2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H31N5O2"
| 397.5192
| 8
| 0
| 6
| 63.49
| 0.5909
| 533.2957
| 0.6746
| 0
|
4 0
| 6
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C22H31N5O2/c1-3-29-21(28)20-17(2)27(19-8-4-7-18(19)20)12-6-11-25-13-15-26(16-14-25)22-23-9-5-10-24-22/h5,9-10H,3-4,6-8,11-16H2,1-2H3"
|
"InChIKey=NZKJYIFCVRUVTL-UHFFFAOYSA-N"
|
"F64C2EAAF57D805E"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.281
| 1.941
| 212
|
"plus 150 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"75129FCCC4563647"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([CH2:9][CH2:10]1)[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[N:16]2.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]3[CH2:43][CH2:44][CH2:45][C:46]3=O)[C:48]([CH3:50])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([CH2:9][CH2:10]1)[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[N:16]2)[C:46]4=[C:42]([C:41](=[C:48]3[CH3:50])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH2:43][CH2:44][CH2:45]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C11H19N5/c12-3-1-6-15-7-9-16(10-8-15)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2<>C22H31N5O2/c1-3-29-21(28)20-17(2)27(19-8-4-7-18(19)20)12-6-11-25-13-15-26(16-14-25)22-23-9-5-10-24-22/h5,9-10H,3-4,6-8,11-16H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BCPGGRWLIFPTLE-UHFFFAOYSA-N--NZKJYIFCVRUVTL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CKIKQBYRLL-NZKJYIFCVR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BUVLKOJCBKTVQJGGZ-NUHFFFADPSCTJSA"
|
"498AA73CABE9C725"
|
"NCCCN1CCN(CC1)C2=NC=CC=N2"
|
ENAMINE2019Q4
|
"EN300-29441"
|
"InChI=1S/C11H19N5/c12-3-1-6-15-7-9-16(10-8-15)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2"
|
"InChIKey=BCPGGRWLIFPTLE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29441"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 70
|
"3C6C560C8A30D917_B489AB024B2E66E4_1031_UN"
|
"3C6C560C8A30D917"
|
"CN[S](=O)(=O)C2=CC=C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2"
|
"C16H22N2O4S2"
| 370.4808
| 7
| 1
| 6
| 114.02
| 0.4375
| 548.7709
| 0.7233
| 0
|
1 0
| 6
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H22N2O4S2/c1-6-22-16(19)15-10(2)11(3)18(12(15)4)9-13-7-8-14(23-13)24(20,21)17-5/h7-8,17H,6,9H2,1-5H3"
|
"InChIKey=VOXYLVGSIVXYPO-UHFFFAOYSA-N"
|
"3C6C560C8A30D917"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.262
| null | 35
|
"ester 35"
|
"98A20E36BE9FA996"
|
"[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[C:6]1=[CH:7][CH:8]=[C:9]([CH2:10][NH2:11])[S:12]1.[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][NH:2][S:3](=[O:4])(=[O:5])[C:6]2=[CH:7][CH:8]=[C:9]([CH2:10][N:11]1[C:31](=[C:29]([C:28](=[C:34]1[CH3:36])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH3:30])[CH3:33])[S:12]2"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H10N2O2S2/c1-8-12(9,10)6-3-2-5(4-7)11-6/h2-3,8H,4,7H2,1H3<>C16H22N2O4S2/c1-6-22-16(19)15-10(2)11(3)18(12(15)4)9-13-7-8-14(23-13)24(20,21)17-5/h7-8,17H,6,9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YGVKXBWOVIQSEB-UHFFFAOYSA-N--VOXYLVGSIVXYPO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LVCCJRMLWZ-VOXYLVGSIV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JMHYPYICLVQJMZIWT-NUHFFFADPSCTJSA"
|
"6D465E4F926F49C3"
|
"CN[S](=O)(=O)C1=CC=C(CN)S1"
|
ENAMINE2019Q4
|
"EN300-25411"
|
"InChI=1S/C6H10N2O2S2/c1-8-12(9,10)6-3-2-5(4-7)11-6/h2-3,8H,4,7H2,1H3"
|
"InChIKey=YGVKXBWOVIQSEB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-25411"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 71
|
"4728754B8A917CF3_F2DDEBC0B1569578_1031_UN"
|
"4728754B8A917CF3"
|
"CN[S](=O)(=O)C3=CC=C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)S3"
|
"C17H22N2O4S2"
| 382.4918
| 7
| 1
| 6
| 114.02
| 0.4706
| 591.9455
| 0.7076
| 0
|
1 0
| 6
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H22N2O4S2/c1-4-23-17(20)16-11(2)19(14-7-5-6-13(14)16)10-12-8-9-15(24-12)25(21,22)18-3/h8-9,18H,4-7,10H2,1-3H3"
|
"InChIKey=FEOVXDNRFVZBMA-UHFFFAOYSA-N"
|
"4728754B8A917CF3"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.07
| null | 35
|
"ester 35"
|
"F91A02AF48E8D93E"
|
"[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[C:6]1=[CH:7][CH:8]=[C:9]([CH2:10][NH2:11])[S:12]1.[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][NH:2][S:3](=[O:4])(=[O:5])[C:6]3=[CH:7][CH:8]=[C:9]([CH2:10][N:11]1[C:33]2=[C:29]([C:28](=[C:35]1[CH3:37])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH2:30][CH2:31][CH2:32]2)[S:12]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H10N2O2S2/c1-8-12(9,10)6-3-2-5(4-7)11-6/h2-3,8H,4,7H2,1H3<>C17H22N2O4S2/c1-4-23-17(20)16-11(2)19(14-7-5-6-13(14)16)10-12-8-9-15(24-12)25(21,22)18-3/h8-9,18H,4-7,10H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YGVKXBWOVIQSEB-UHFFFAOYSA-N--FEOVXDNRFVZBMA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HJOMNAKLHO-FEOVXDNRFV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SGLWIERRPQNIIPBHO-NUHFFFADPSCTJSA"
|
"6D465E4F926F49C3"
|
"CN[S](=O)(=O)C1=CC=C(CN)S1"
|
ENAMINE2019Q4
|
"EN300-25411"
|
"InChI=1S/C6H10N2O2S2/c1-8-12(9,10)6-3-2-5(4-7)11-6/h2-3,8H,4,7H2,1H3"
|
"InChIKey=YGVKXBWOVIQSEB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-25411"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 72
|
"05AC9B62B851E468_2D4C9AB894B2842F_1031_UN"
|
"05AC9B62B851E468"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)Cl)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H23ClN2O3"
| 362.8553
| 7
| 1
| 3
| 60.33
| 0.3684
| 465.5856
| 0.8056
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H23ClN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)"
|
"InChIKey=KPEFYVPZUJCYKV-UHFFFAOYSA-N"
|
"05AC9B62B851E468"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.855
| 3.379
| 35
|
"ester 35"
|
"4C2B58FBC82299FE"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Cl:13].[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][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Cl:13])[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
| 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!C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C19H23ClN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AIHKMGLJGLKLSI-UHFFFAOYSA-N--KPEFYVPZUJCYKV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YPQLCCOMZJ-KPEFYVPZUJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TWTLNYLGLSCBLVHWB-NUHFFFADPSCTJSA"
|
"F4836FF54DF3AB08"
|
"NCCNC(=O)C1=CC=C(C=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-29221"
|
"InChI=1S/C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)"
|
"InChIKey=AIHKMGLJGLKLSI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29221"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 73
|
"D9E0A3D6FD25734F_6B18DA7A6ECA77B3_1031_UN"
|
"D9E0A3D6FD25734F"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H23ClN2O3"
| 374.8663
| 7
| 1
| 3
| 60.33
| 0.4
| 507.2848
| 0.7955
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H23ClN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)"
|
"InChIKey=AWZOOXHJUPFSLD-UHFFFAOYSA-N"
|
"D9E0A3D6FD25734F"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.663
| 3.419
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"B1B33BAF2901225A"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Cl:13].[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][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Cl:13])[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
| 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!C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C20H23ClN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AIHKMGLJGLKLSI-UHFFFAOYSA-N--AWZOOXHJUPFSLD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AIHMSRQFCI-AWZOOXHJUP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DFDXBMCKYFYTKPOHJ-NUHFFFADPSCTJSA"
|
"F4836FF54DF3AB08"
|
"NCCNC(=O)C1=CC=C(C=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-29221"
|
"InChI=1S/C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)"
|
"InChIKey=AIHKMGLJGLKLSI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29221"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 74
|
"3FD31BA24E9FB4CA_5BABAA6EF5AC556D_1031_UN"
|
"3FD31BA24E9FB4CA"
|
"[N]3(C2=NC=C(CC1=CC=C(C=C1)OC(F)(F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H21F3N2O3S"
| 438.4637
| 7
| 0
| 8
| 81.59
| 0.3333
| 586.3341
| 0.5156
| 0.3333
|
1 0
| 8
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H21F3N2O3S/c1-5-28-19(27)18-12(2)13(3)26(14(18)4)20-25-11-17(30-20)10-15-6-8-16(9-7-15)29-21(22,23)24/h6-9,11H,5,10H2,1-4H3"
|
"InChIKey=OKDDSPMVZFPVPA-UHFFFAOYSA-N"
|
"3FD31BA24E9FB4CA"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.701
| null | 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"481B3A54D12679F1"
|
"[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[O:13][C:14]([F:15])([F:16])[F:17])[S:18]2.[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]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[O:13][C:14]([F:15])([F:16])[F:17])[S:18]2)[C:36](=[C:34]([C:33](=[C:39]3[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H9F3N2OS/c12-11(13,14)17-8-3-1-7(2-4-8)5-9-6-16-10(15)18-9/h1-4,6H,5H2,(H2,15,16)<>C21H21F3N2O3S/c1-5-28-19(27)18-12(2)13(3)26(14(18)4)20-25-11-17(30-20)10-15-6-8-16(9-7-15)29-21(22,23)24/h6-9,11H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-SRWPNXNORWHNNM-UHFFFAOYSA-N--OKDDSPMVZFPVPA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WUCWEVYQBS-OKDDSPMVZF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XKSSWASXVSCRTAMJV-NUHFFFADPSCTJSA"
|
"82645F232CED7A4A"
|
"NC2=NC=C(CC1=CC=C(C=C1)OC(F)(F)F)S2"
|
ENAMINE2019Q4
|
"EN300-28592"
|
"InChI=1S/C11H9F3N2OS/c12-11(13,14)17-8-3-1-7(2-4-8)5-9-6-16-10(15)18-9/h1-4,6H,5H2,(H2,15,16)"
|
"InChIKey=SRWPNXNORWHNNM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28592"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 75
|
"303DF3C128850185_1DFFEAAC0FD4A6F1_1031_UN"
|
"303DF3C128850185"
|
"[N]3(C2=NC=C(CC1=CC=C(C=C1)OC(F)(F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H21F3N2O3S"
| 450.4747
| 7
| 0
| 8
| 81.59
| 0.3636
| 629.6126
| 0.5087
| 0.3333
|
1 0
| 8
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H21F3N2O3S/c1-3-29-20(28)19-13(2)27(18-6-4-5-17(18)19)21-26-12-16(31-21)11-14-7-9-15(10-8-14)30-22(23,24)25/h7-10,12H,3-6,11H2,1-2H3"
|
"InChIKey=XAAKIXZSIIFBDT-UHFFFAOYSA-N"
|
"303DF3C128850185"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.509
| null | 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"FB081A5CBDBD4BF6"
|
"[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[O:13][C:14]([F:15])([F:16])[F:17])[S:18]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[O:13][C:14]([F:15])([F:16])[F:17])[S:18]2)[C:38]4=[C:34]([C:33](=[C:40]3[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]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
| 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!C11H9F3N2OS/c12-11(13,14)17-8-3-1-7(2-4-8)5-9-6-16-10(15)18-9/h1-4,6H,5H2,(H2,15,16)<>C22H21F3N2O3S/c1-3-29-20(28)19-13(2)27(18-6-4-5-17(18)19)21-26-12-16(31-21)11-14-7-9-15(10-8-14)30-22(23,24)25/h7-10,12H,3-6,11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-SRWPNXNORWHNNM-UHFFFAOYSA-N--XAAKIXZSIIFBDT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QOUISINZEO-XAAKIXZSII-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RBXADIIIPXBFCWHGW-NUHFFFADPSCTJSA"
|
"82645F232CED7A4A"
|
"NC2=NC=C(CC1=CC=C(C=C1)OC(F)(F)F)S2"
|
ENAMINE2019Q4
|
"EN300-28592"
|
"InChI=1S/C11H9F3N2OS/c12-11(13,14)17-8-3-1-7(2-4-8)5-9-6-16-10(15)18-9/h1-4,6H,5H2,(H2,15,16)"
|
"InChIKey=SRWPNXNORWHNNM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-28592"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 76
|
"93E1D327303C304D_EB82DC1DB88B1929_1031_UN"
|
"93E1D327303C304D"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)C(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C20H23F3N2O3"
| 396.4085
| 7
| 1
| 6
| 60.33
| 0.4
| 547.3042
| 0.7603
| 0.5
|
0 0
| 7
| 28
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H23F3N2O3/c1-5-28-19(27)17-12(2)13(3)25(14(17)4)11-10-24-18(26)15-6-8-16(9-7-15)20(21,22)23/h6-9H,5,10-11H2,1-4H3,(H,24,26)"
|
"InChIKey=JKFXXOVGVWQDHW-UHFFFAOYSA-N"
|
"93E1D327303C304D"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 4.158
| 3.755
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"9882F4A7B1E6F366"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[C:13]([F:14])([F:15])[F:16].[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][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[C:13]([F:14])([F:15])[F:16])[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
| 1
| 0
|
"RInChI=1.00.1S/C10H11F3N2O/c11-10(12,13)8-3-1-7(2-4-8)9(16)15-6-5-14/h1-4H,5-6,14H2,(H,15,16)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H23F3N2O3/c1-5-28-19(27)17-12(2)13(3)25(14(17)4)11-10-24-18(26)15-6-8-16(9-7-15)20(21,22)23/h6-9H,5,10-11H2,1-4H3,(H,24,26)/d+"
|
"Long-RInChIKey=SA-FUHFF-JPRXDQLABXRTTL-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--JKFXXOVGVWQDHW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LHYPTTYOLX-JKFXXOVGVW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AZVXLCCVKOGZDSKDG-NUHFFFADPSCTJSA"
|
"324D295061CA360E"
|
"NCCNC(=O)C1=CC=C(C=C1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-29396"
|
"InChI=1S/C10H11F3N2O/c11-10(12,13)8-3-1-7(2-4-8)9(16)15-6-5-14/h1-4H,5-6,14H2,(H,15,16)"
|
"InChIKey=JPRXDQLABXRTTL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29396"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 77
|
"7791FC8465151F88_ADD69CDF42F3EAB5_1031_UN"
|
"7791FC8465151F88"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C21H23F3N2O3"
| 408.4195
| 7
| 1
| 6
| 60.33
| 0.4286
| 590.2106
| 0.7486
| 0.5
|
0 0
| 7
| 29
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H23F3N2O3/c1-3-29-20(28)18-13(2)26(17-6-4-5-16(17)18)12-11-25-19(27)14-7-9-15(10-8-14)21(22,23)24/h7-10H,3-6,11-12H2,1-2H3,(H,25,27)"
|
"InChIKey=YELGEKARUPKVNO-UHFFFAOYSA-N"
|
"7791FC8465151F88"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.966
| 3.795
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"85EACBAF11B3AB49"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[C:13]([F:14])([F:15])[F:16].[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][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[C:13]([F:14])([F:15])[F:16])[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
| 1
| 0
|
"RInChI=1.00.1S/C10H11F3N2O/c11-10(12,13)8-3-1-7(2-4-8)9(16)15-6-5-14/h1-4H,5-6,14H2,(H,15,16)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H23F3N2O3/c1-3-29-20(28)18-13(2)26(17-6-4-5-16(17)18)12-11-25-19(27)14-7-9-15(10-8-14)21(22,23)24/h7-10H,3-6,11-12H2,1-2H3,(H,25,27)/d+"
|
"Long-RInChIKey=SA-FUHFF-JPRXDQLABXRTTL-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--YELGEKARUPKVNO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GYPOUFOQEA-YELGEKARUP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LWDGILLQNHJZHWQUG-NUHFFFADPSCTJSA"
|
"324D295061CA360E"
|
"NCCNC(=O)C1=CC=C(C=C1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-29396"
|
"InChI=1S/C10H11F3N2O/c11-10(12,13)8-3-1-7(2-4-8)9(16)15-6-5-14/h1-4H,5-6,14H2,(H,15,16)"
|
"InChIKey=JPRXDQLABXRTTL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-29396"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 78
|
"EC60C7CF15A639B8_4FC71685BFB22B70_1031_UN"
|
"EC60C7CF15A639B8"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2CC2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H26N2O3"
| 354.448
| 7
| 1
| 3
| 60.33
| 0.4286
| 519.3856
| 0.8201
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H26N2O3/c1-5-26-21(25)19-13(2)14(3)23(15(19)4)12-16-7-6-8-18(11-16)22-20(24)17-9-10-17/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,22,24)"
|
"InChIKey=LLHSJAACBXUESC-UHFFFAOYSA-N"
|
"EC60C7CF15A639B8"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.186
| 3.429
| 67
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"2E0D323729FCB000"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2.[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][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2)[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
| 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!C11H14N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5,7,12H2,(H,13,14)<>C21H26N2O3/c1-5-26-21(25)19-13(2)14(3)23(15(19)4)12-16-7-6-8-18(11-16)22-20(24)17-9-10-17/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JNRHHFULEHNVFO-UHFFFAOYSA-N--LLHSJAACBXUESC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BPOLQNAOQZ-LLHSJAACBX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FSYAVYCTVRXQACZZM-NUHFFFADPSCTJSA"
|
"9608E3C866F30457"
|
"NCC1=CC(=CC=C1)NC(=O)C2CC2"
|
ENAMINE2019Q4
|
"EN300-24432"
|
"InChI=1S/C11H14N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5,7,12H2,(H,13,14)"
|
"InChIKey=JNRHHFULEHNVFO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24432"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 79
|
"9CF04AEFEB32B75B_0993564745CAD8EC_1031_UN"
|
"9CF04AEFEB32B75B"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2CC2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H26N2O3"
| 366.459
| 7
| 1
| 3
| 60.33
| 0.4545
| 561.7611
| 0.8089
| 0.5
|
0 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C22H26N2O3/c1-3-27-22(26)20-14(2)24(19-9-5-8-18(19)20)13-15-6-4-7-17(12-15)23-21(25)16-10-11-16/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,23,25)"
|
"InChIKey=ZNEROURCKVSTLK-UHFFFAOYSA-N"
|
"9CF04AEFEB32B75B"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.994
| 3.469
| 73
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"60E78731275F6CB5"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2.[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][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2)[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
| 1
| 0
|
"RInChI=1.00.1S/C11H14N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5,7,12H2,(H,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H26N2O3/c1-3-27-22(26)20-14(2)24(19-9-5-8-18(19)20)13-15-6-4-7-17(12-15)23-21(25)16-10-11-16/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,23,25)/d+"
|
"Long-RInChIKey=SA-FUHFF-JNRHHFULEHNVFO-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ZNEROURCKVSTLK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BFWIHJYFDC-ZNEROURCKV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OJYVCLUOCCUVHAMTI-NUHFFFADPSCTJSA"
|
"9608E3C866F30457"
|
"NCC1=CC(=CC=C1)NC(=O)C2CC2"
|
ENAMINE2019Q4
|
"EN300-24432"
|
"InChI=1S/C11H14N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5,7,12H2,(H,13,14)"
|
"InChIKey=JNRHHFULEHNVFO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24432"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 80
|
"61F8AD3B1E342AA2_9833515E9F6FC161_1031_UN"
|
"61F8AD3B1E342AA2"
|
"CC(C)C1=NOC(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C16H22N2O3"
| 290.3614
| 5
| 0
| 4
| 57.26
| 0.5
| 374.5336
| 0.832
| 0
|
1 0
| 4
| 21
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H22N2O3/c1-7-20-16(19)15-10(4)11(5)18(12(15)6)14-8-13(9(2)3)17-21-14/h8-9H,7H2,1-6H3"
|
"InChIKey=CRQNXRVHFYWJRT-UHFFFAOYSA-N"
|
"61F8AD3B1E342AA2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.486
| null | 35
|
"ester 35"
|
"B7841651460F284B"
|
"[CH3:1][CH:2]([CH3:3])[C:4]1=[N:5][O:6][C:7](=[CH:8]1)[NH2:9].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[N:5][O:6][C:7](=[CH:8]1)[N:9]2[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]"
|
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
| 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!C6H10N2O/c1-4(2)5-3-6(7)9-8-5/h3-4H,7H2,1-2H3<>C16H22N2O3/c1-7-20-16(19)15-10(4)11(5)18(12(15)6)14-8-13(9(2)3)17-21-14/h8-9H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GHLVMBXOBZVJIC-UHFFFAOYSA-N--CRQNXRVHFYWJRT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZKIFDZVPAU-CRQNXRVHFY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QXCWQMLPEAZWESODO-NUHFFFADPSCTJSA"
|
"41FCA413462EEE46"
|
"CC(C)C1=NOC(=C1)N"
|
ENAMINE2019Q4
|
"EN300-09720"
|
"InChI=1S/C6H10N2O/c1-4(2)5-3-6(7)9-8-5/h3-4H,7H2,1-2H3"
|
"InChIKey=GHLVMBXOBZVJIC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09720"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 81
|
"9E32383EC75A96A1_DE67119C651732FD_1031_UN"
|
"9E32383EC75A96A1"
|
"CC(C)C1=NOC(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C17H22N2O3"
| 302.3724
| 5
| 0
| 4
| 57.26
| 0.5294
| 414.7082
| 0.8359
| 0
|
1 0
| 4
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H22N2O3/c1-5-21-17(20)16-11(4)19(14-8-6-7-12(14)16)15-9-13(10(2)3)18-22-15/h9-10H,5-8H2,1-4H3"
|
"InChIKey=QGVRCXVWGNSQLN-UHFFFAOYSA-N"
|
"9E32383EC75A96A1"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.294
| null | 35
|
"ester 35"
|
"C406C3C3D7443F7E"
|
"[CH3:1][CH:2]([CH3:3])[C:4]1=[N:5][O:6][C:7](=[CH:8]1)[NH2:9].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[N:5][O:6][C:7](=[CH:8]1)[N:9]2[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28][CH2:29]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
| 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!C6H10N2O/c1-4(2)5-3-6(7)9-8-5/h3-4H,7H2,1-2H3<>C17H22N2O3/c1-5-21-17(20)16-11(4)19(14-8-6-7-12(14)16)15-9-13(10(2)3)18-22-15/h9-10H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GHLVMBXOBZVJIC-UHFFFAOYSA-N--QGVRCXVWGNSQLN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DVBQPCQTBX-QGVRCXVWGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MPBYDSRIBDLUQCHEB-NUHFFFADPSCTJSA"
|
"41FCA413462EEE46"
|
"CC(C)C1=NOC(=C1)N"
|
ENAMINE2019Q4
|
"EN300-09720"
|
"InChI=1S/C6H10N2O/c1-4(2)5-3-6(7)9-8-5/h3-4H,7H2,1-2H3"
|
"InChIKey=GHLVMBXOBZVJIC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09720"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 82
|
"9F3830232A58D3F1_20CABD10386FDC52_1031_UN"
|
"9F3830232A58D3F1"
|
"CC1=C(N=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=C(C=C3)C"
|
"C21H24N2O2S"
| 368.4928
| 5
| 0
| 4
| 72.36
| 0.3333
| 494.4027
| 0.6285
| 0.3333
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H24N2O2S/c1-7-25-20(24)18-13(3)14(4)23(15(18)5)21-22-19(16(6)26-21)17-10-8-12(2)9-11-17/h8-11H,7H2,1-6H3"
|
"InChIKey=QSPYFSRTBBRRKX-UHFFFAOYSA-N"
|
"9F3830232A58D3F1"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.706
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"3D75BAACD9BCF761"
|
"[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[N:7]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37])[C:8]3=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]3)[CH3:14]"
|
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
| 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!C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)<>C21H24N2O2S/c1-7-25-20(24)18-13(3)14(4)23(15(18)5)21-22-19(16(6)26-21)17-10-8-12(2)9-11-17/h8-11H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LARKPJHOVACKEM-UHFFFAOYSA-N--QSPYFSRTBBRRKX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PUBRGBFUQZ-QSPYFSRTBB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FAYHEVIWBKZYRDOBP-NUHFFFADPSCTJSA"
|
"F905485DE12EF375"
|
"CC1=C(N=C(S1)N)C2=CC=C(C=C2)C"
|
ENAMINE2019Q4
|
"EN300-08659"
|
"InChI=1S/C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)"
|
"InChIKey=LARKPJHOVACKEM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08659"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 83
|
"E0F5FBD1603D3FB4_669EFDD2C2172FCE_1031_UN"
|
"E0F5FBD1603D3FB4"
|
"CC1=C(N=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=C(C=C4)C"
|
"C22H24N2O2S"
| 380.5038
| 5
| 0
| 4
| 72.36
| 0.3636
| 536.4058
| 0.6246
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H24N2O2S/c1-5-26-21(25)19-14(3)24(18-8-6-7-17(18)19)22-23-20(15(4)27-22)16-11-9-13(2)10-12-16/h9-12H,5-8H2,1-4H3"
|
"InChIKey=COSPJWIERGFJOZ-UHFFFAOYSA-N"
|
"E0F5FBD1603D3FB4"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.514
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"4EEA14E004DAA14C"
|
"[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]3[CH2:34][CH2:35][CH2:36][C:37]3=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[N:7]2[C:37]3=[C:33]([C:32](=[C:39]2[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]3)[C:8]4=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]4)[CH3:14]"
|
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
| 1
| 0
|
"RInChI=1.00.1S/C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,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<>C22H24N2O2S/c1-5-26-21(25)19-14(3)24(18-8-6-7-17(18)19)22-23-20(15(4)27-22)16-11-9-13(2)10-12-16/h9-12H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-LARKPJHOVACKEM-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--COSPJWIERGFJOZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WBHAKOBECR-COSPJWIERG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NGYRYNCGLIFLOLCAF-NUHFFFADPSCTJSA"
|
"F905485DE12EF375"
|
"CC1=C(N=C(S1)N)C2=CC=C(C=C2)C"
|
ENAMINE2019Q4
|
"EN300-08659"
|
"InChI=1S/C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)"
|
"InChIKey=LARKPJHOVACKEM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08659"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 84
|
"24E95C57DF72FFEE_0263A7EA2931DE62_1031_UN"
|
"24E95C57DF72FFEE"
|
"CC1=C(N=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=C(C=C3)F"
|
"C20H21FN2O2S"
| 372.4565
| 5
| 0
| 5
| 72.36
| 0.3
| 500.2029
| 0.6345
| 0.3333
|
1 0
| 5
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H21FN2O2S/c1-6-25-19(24)17-11(2)12(3)23(13(17)4)20-22-18(14(5)26-20)15-7-9-16(21)10-8-15/h7-10H,6H2,1-5H3"
|
"InChIKey=JYMZLBBBDZHIJF-UHFFFAOYSA-N"
|
"24E95C57DF72FFEE"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.43
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"97623E8B2FA8437E"
|
"[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14].[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>>[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[N:7]2[C:32](=[C:30]([C:29](=[C:35]2[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34])[C:8]3=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]3)[F:14]"
|
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
| 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!C10H9FN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)<>C20H21FN2O2S/c1-6-25-19(24)17-11(2)12(3)23(13(17)4)20-22-18(14(5)26-20)15-7-9-16(21)10-8-15/h7-10H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KPOAMSWZRRKBHN-UHFFFAOYSA-N--JYMZLBBBDZHIJF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DGBXMFZIYR-JYMZLBBBDZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UMJPCKWSCGITIBZWQ-NUHFFFADPSCTJSA"
|
"DBAC52A7F070F145"
|
"CC1=C(N=C(S1)N)C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-08654"
|
"InChI=1S/C10H9FN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)"
|
"InChIKey=KPOAMSWZRRKBHN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08654"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 85
|
"40DF32C8631103F2_4437E728D3492DFE_1031_UN"
|
"40DF32C8631103F2"
|
"CC1=C(N=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=C(C=C4)F"
|
"C21H21FN2O2S"
| 384.4675
| 5
| 0
| 5
| 72.36
| 0.3333
| 542.2746
| 0.6283
| 0.3333
|
1 0
| 5
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H21FN2O2S/c1-4-26-20(25)18-12(2)24(17-7-5-6-16(17)18)21-23-19(13(3)27-21)14-8-10-15(22)11-9-14/h8-11H,4-7H2,1-3H3"
|
"InChIKey=IKRAWKPTCFGMQK-UHFFFAOYSA-N"
|
"40DF32C8631103F2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.238
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"8B1305702AD65435"
|
"[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[CH3:1][C:2]1=[C:3]([N:4]=[C:5]([S:6]1)[N:7]2[C:34]3=[C:30]([C:29](=[C:36]2[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]3)[C:8]4=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]4)[F:14]"
|
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
| 1
| 0
|
"RInChI=1.00.1S/C10H9FN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(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<>C21H21FN2O2S/c1-4-26-20(25)18-12(2)24(17-7-5-6-16(17)18)21-23-19(13(3)27-21)14-8-10-15(22)11-9-14/h8-11H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-KPOAMSWZRRKBHN-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--IKRAWKPTCFGMQK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-INXFEYPUFB-IKRAWKPTCF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZKJIJQZLOWUDGCFMY-NUHFFFADPSCTJSA"
|
"DBAC52A7F070F145"
|
"CC1=C(N=C(S1)N)C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-08654"
|
"InChI=1S/C10H9FN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)"
|
"InChIKey=KPOAMSWZRRKBHN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08654"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 86
|
"229B20579CEF5635_3C9EF755D965B24F_1031_UN"
|
"229B20579CEF5635"
|
"[N]3(C2=NC1=C(CNCC1)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C16H21N3O2S"
| 319.4208
| 4
| 1
| 5
| 84.39
| 0.5
| 422.1951
| 0.8395
| 0
|
2 0
| 5
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H21N3O2S/c1-5-21-15(20)14-9(2)10(3)19(11(14)4)16-18-12-6-7-17-8-13(12)22-16/h17H,5-8H2,1-4H3"
|
"InChIKey=OZQRFROVBVKHSH-UHFFFAOYSA-N"
|
"229B20579CEF5635"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.461
| null | 85
|
"plus 50 ester 35"
|
"F3516FF5C1763C49"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][NH:7][CH2:8][CH2:9]1)[S:10]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][NH:7][CH2:8][CH2:9]1)[S:10]2)[C:28](=[C:26]([C:25](=[C:31]3[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H9N3S/c7-6-9-4-1-2-8-3-5(4)10-6/h8H,1-3H2,(H2,7,9)<>C16H21N3O2S/c1-5-21-15(20)14-9(2)10(3)19(11(14)4)16-18-12-6-7-17-8-13(12)22-16/h17H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YYZRTZLOUDOIGR-UHFFFAOYSA-N--OZQRFROVBVKHSH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MILCULWUXW-OZQRFROVBV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JBHFQOBAVXCIAOIWW-NUHFFFADPSCTJSA"
|
"E551021800249D68"
|
"NC2=NC1=C(CNCC1)S2"
|
ENAMINE2019Q4
|
"EN300-37561"
|
"InChI=1S/C6H9N3S/c7-6-9-4-1-2-8-3-5(4)10-6/h8H,1-3H2,(H2,7,9)"
|
"InChIKey=YYZRTZLOUDOIGR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-37561"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 87
|
"3EA651C268913311_7ACAB797231D41D3_1031_UN"
|
"3EA651C268913311"
|
"[N]3(C2=NC1=C(CNCC1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C17H21N3O2S"
| 331.4318
| 4
| 1
| 5
| 84.39
| 0.5294
| 463.1194
| 0.8315
| 0
|
2 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C17H21N3O2S/c1-3-22-16(21)15-10(2)20(13-6-4-5-11(13)15)17-19-12-7-8-18-9-14(12)23-17/h18H,3-9H2,1-2H3"
|
"InChIKey=JEHZYQBABZDLJZ-UHFFFAOYSA-N"
|
"3EA651C268913311"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.269
| null | 85
|
"plus 50 ester 35"
|
"0F0C2827E47E4FE0"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][NH:7][CH2:8][CH2:9]1)[S:10]2.[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]3[CH2:27][CH2:28][CH2:29][C:30]3=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][NH:7][CH2:8][CH2:9]1)[S:10]2)[C:30]4=[C:26]([C:25](=[C:32]3[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28][CH2:29]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
| 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!C6H9N3S/c7-6-9-4-1-2-8-3-5(4)10-6/h8H,1-3H2,(H2,7,9)<>C17H21N3O2S/c1-3-22-16(21)15-10(2)20(13-6-4-5-11(13)15)17-19-12-7-8-18-9-14(12)23-17/h18H,3-9H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YYZRTZLOUDOIGR-UHFFFAOYSA-N--JEHZYQBABZDLJZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RZXWCSNNPX-JEHZYQBABZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UNGXQBJIGLQPKFNZT-NUHFFFADPSCTJSA"
|
"E551021800249D68"
|
"NC2=NC1=C(CNCC1)S2"
|
ENAMINE2019Q4
|
"EN300-37561"
|
"InChI=1S/C6H9N3S/c7-6-9-4-1-2-8-3-5(4)10-6/h8H,1-3H2,(H2,7,9)"
|
"InChIKey=YYZRTZLOUDOIGR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-37561"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 88
|
"3888BDF5D93B8312_A5F159062689D84F_1031_UN"
|
"3888BDF5D93B8312"
|
"CCOC(=O)C1=C(N=C(N=C1)SCC(=O)O)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H23N3O6S"
| 421.4672
| 10
| 1
| 9
| 145.91
| 0.4211
| 606.4935
| 0.6328
| 0
|
2 1
| 9
| 29
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H23N3O6S/c1-6-27-17(25)13-8-20-19(29-9-14(23)24)21-16(13)22-11(4)10(3)15(12(22)5)18(26)28-7-2/h8H,6-7,9H2,1-5H3,(H,23,24)"
|
"InChIKey=ZZKOZVUNRHVSQO-UHFFFAOYSA-N"
|
"3888BDF5D93B8312"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.324
| 2.827
| 222
|
"plus 50 alkylthio_N_aromatic 40 ester 105 unfavorable_heavy_atom_count 26.6667"
|
"A9C045DB29FDBCD6"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH2:13][C:14](=[O:15])[OH:16])[NH2:17].[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH2:13][C:14](=[O:15])[OH:16])[N:17]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
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)<>C19H23N3O6S/c1-6-27-17(25)13-8-20-19(29-9-14(23)24)21-16(13)22-11(4)10(3)15(12(22)5)18(26)28-7-2/h8H,6-7,9H2,1-5H3,(H,23,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KXVUMCRNMDWQHQ-UHFFFAOYSA-N--ZZKOZVUNRHVSQO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ILXACDBRFI-ZZKOZVUNRH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YWJVJWVRCNNNNKIWZ-NUHFFFADPSCTJSA"
|
"7C3EAC4BFFC8F768"
|
"CCOC(=O)C1=C(N=C(N=C1)SCC(=O)O)N"
|
ENAMINE2019Q4
|
"EN300-11576"
|
"InChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)"
|
"InChIKey=KXVUMCRNMDWQHQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11576"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 89
|
"E70353B9ADF1672B_E3A519C4DCF12BD3_1031_UN"
|
"E70353B9ADF1672B"
|
"CCOC(=O)C1=C(N=C(N=C1)SCC(=O)O)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H23N3O6S"
| 433.4782
| 10
| 1
| 9
| 145.91
| 0.45
| 650.0313
| 0.6175
| 0
|
2 1
| 9
| 30
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H23N3O6S/c1-4-28-18(26)13-9-21-20(30-10-15(24)25)22-17(13)23-11(3)16(19(27)29-5-2)12-7-6-8-14(12)23/h9H,4-8,10H2,1-3H3,(H,24,25)"
|
"InChIKey=SISQNLVKOWYJFK-UHFFFAOYSA-N"
|
"E70353B9ADF1672B"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.132
| 2.867
| 228
|
"plus 50 alkylthio_N_aromatic 40 ester 105 unfavorable_heavy_atom_count 33.3333"
|
"5B477D6F0E27CB08"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH2:13][C:14](=[O:15])[OH:16])[NH2:17].[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH2:13][C:14](=[O:15])[OH:16])[N:17]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
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)<>C20H23N3O6S/c1-4-28-18(26)13-9-21-20(30-10-15(24)25)22-17(13)23-11(3)16(19(27)29-5-2)12-7-6-8-14(12)23/h9H,4-8,10H2,1-3H3,(H,24,25)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KXVUMCRNMDWQHQ-UHFFFAOYSA-N--SISQNLVKOWYJFK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GAIAKYHTER-SISQNLVKOW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CAZAGNIYRUWECARXO-NUHFFFADPSCTJSA"
|
"7C3EAC4BFFC8F768"
|
"CCOC(=O)C1=C(N=C(N=C1)SCC(=O)O)N"
|
ENAMINE2019Q4
|
"EN300-11576"
|
"InChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)"
|
"InChIKey=KXVUMCRNMDWQHQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11576"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 90
|
"E40794A7D778E924_5F7560E944E96667_1031_UN"
|
"E40794A7D778E924"
|
"[N]2(CC(O)C1=CC=C(C=C1)[N](=O)=O)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H22N2O5"
| 346.3822
| 6
| 1
| 5
| 97.28
| 0.3889
| 514.0497
| 0.8634
| 0.5
|
0 0
| 5
| 25
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H22N2O5/c1-5-25-18(22)17-11(2)12(3)19(13(17)4)10-16(21)14-6-8-15(9-7-14)20(23)24/h6-9,16,21H,5,10H2,1-4H3"
|
"InChIKey=XRIWVTNJRWYCCQ-UHFFFAOYSA-N"
|
"E40794A7D778E924"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.012
| 2.747
| 295
|
"abnormal_valence 100 ester 35 nitro 60"
|
"2EF4934DD431685C"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[N:11](=[O:12])=[O:13].[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]2([CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[N:11](=[O:12])=[O:13])[C:32](=[C:30]([C:29](=[C:35]2[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H10N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5,9H2<>C18H22N2O5/c1-5-25-18(22)17-11(2)12(3)19(13(17)4)10-16(21)14-6-8-15(9-7-14)20(23)24/h6-9,16,21H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DZOWZBGCZPHHLM-UHFFFAOYSA-N--XRIWVTNJRWYCCQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PBNYIVVVKI-XRIWVTNJRW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SDKFTVSPVVLBSGDBR-NUHFFFADPSCTJSA"
|
"86BA95A49DA84940"
|
"NCC(O)C1=CC=C(C=C1)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-03932"
|
"InChI=1S/C8H10N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5,9H2"
|
"InChIKey=DZOWZBGCZPHHLM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-03932"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 91
|
"5DDF651DCFBC93A1_1921202BBE9195FB_1031_UN"
|
"5DDF651DCFBC93A1"
|
"[N]2(CC(O)C1=CC=C(C=C1)[N](=O)=O)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H22N2O5"
| 358.3932
| 6
| 1
| 5
| 97.28
| 0.4211
| 556.767
| 0.8527
| 0.5
|
0 0
| 5
| 26
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H22N2O5/c1-3-26-19(23)18-12(2)20(16-6-4-5-15(16)18)11-17(22)13-7-9-14(10-8-13)21(24)25/h7-10,17,22H,3-6,11H2,1-2H3"
|
"InChIKey=LYZJEVPAJGLYCG-UHFFFAOYSA-N"
|
"5DDF651DCFBC93A1"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.82
| 2.787
| 302
|
"abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 6.66667 nitro 60"
|
"453FD42043D16570"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[N:11](=[O:12])=[O:13].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]2[CH2:31][CH2:32][CH2:33][C:34]2=O)[C:36]([CH3:38])=O>>[N:1]2([CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[N:11](=[O:12])=[O:13])[C:34]3=[C:30]([C:29](=[C:36]2[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H10N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5,9H2<>C19H22N2O5/c1-3-26-19(23)18-12(2)20(16-6-4-5-15(16)18)11-17(22)13-7-9-14(10-8-13)21(24)25/h7-10,17,22H,3-6,11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DZOWZBGCZPHHLM-UHFFFAOYSA-N--LYZJEVPAJGLYCG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PHUUGQVYNF-LYZJEVPAJG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ALJQPGZKFFAKHAQCU-NUHFFFADPSCTJSA"
|
"86BA95A49DA84940"
|
"NCC(O)C1=CC=C(C=C1)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-03932"
|
"InChI=1S/C8H10N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5,9H2"
|
"InChIKey=DZOWZBGCZPHHLM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-03932"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 92
|
"A9126121B816F599_F54B2A0810AECA29_1031_UN"
|
"A9126121B816F599"
|
"COC1=CC(=CC=C1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)N3CCCC3"
|
"C23H32N2O3"
| 384.5174
| 8
| 0
| 4
| 43.7
| 0.5217
| 508.0759
| 0.6798
| 0.5
|
1 0
| 4
| 28
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N2O3/c1-6-28-23(26)22-16(2)17(3)25(18(22)4)15-21(24-12-7-8-13-24)19-10-9-11-20(14-19)27-5/h9-11,14,21H,6-8,12-13,15H2,1-5H3"
|
"InChIKey=GVICYNNJBYZTQY-UHFFFAOYSA-N"
|
"A9126121B816F599"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.103
| 4.029
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"4EDFD096C1064237"
|
"[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]([CH3:44])[C:45]([CH3:47])=O)[C:48]([CH3:50])=O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:45](=[C:43]([C:42](=[C:48]2[CH3:50])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH3:44])[CH3:47])[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H20N2O/c1-16-12-6-4-5-11(9-12)13(10-14)15-7-2-3-8-15/h4-6,9,13H,2-3,7-8,10,14H2,1H3<>C23H32N2O3/c1-6-28-23(26)22-16(2)17(3)25(18(22)4)15-21(24-12-7-8-13-24)19-10-9-11-20(14-19)27-5/h9-11,14,21H,6-8,12-13,15H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-SNAJCUMTTLXNCP-UHFFFAOYSA-N--GVICYNNJBYZTQY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OUJPRUBNJK-GVICYNNJBY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZCAGNQDGSXRJLLIIT-NUHFFFADPSCTJSA"
|
"2C84DF45C9EFE50E"
|
"COC1=CC(=CC=C1)C(CN)N2CCCC2"
|
ENAMINE2019Q4
|
"EN300-11242"
|
"InChI=1S/C13H20N2O/c1-16-12-6-4-5-11(9-12)13(10-14)15-7-2-3-8-15/h4-6,9,13H,2-3,7-8,10,14H2,1H3"
|
"InChIKey=SNAJCUMTTLXNCP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11242"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 93
|
"3812581B9E630F3E_B31F6ACAEAD639B5_1031_UN"
|
"3812581B9E630F3E"
|
"COC1=CC(=CC=C1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N4CCCC4"
|
"C24H32N2O3"
| 396.5284
| 8
| 0
| 4
| 43.7
| 0.5417
| 550.2439
| 0.67
| 0.5
|
1 0
| 4
| 29
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H32N2O3/c1-4-29-24(27)23-17(2)26(21-12-8-11-20(21)23)16-22(25-13-5-6-14-25)18-9-7-10-19(15-18)28-3/h7,9-10,15,22H,4-6,8,11-14,16H2,1-3H3"
|
"InChIKey=OTRJOEPQJODIBI-UHFFFAOYSA-N"
|
"3812581B9E630F3E"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.911
| 4.069
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"8677B5FBAC204F93"
|
"[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]3[CH2:44][CH2:45][CH2:46][C:47]3=O)[C:49]([CH3:51])=O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:47]3=[C:43]([C:42](=[C:49]2[CH3:51])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH2:44][CH2:45][CH2:46]3)[N:12]4[CH2:13][CH2:14][CH2:15][CH2:16]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H20N2O/c1-16-12-6-4-5-11(9-12)13(10-14)15-7-2-3-8-15/h4-6,9,13H,2-3,7-8,10,14H2,1H3<>C24H32N2O3/c1-4-29-24(27)23-17(2)26(21-12-8-11-20(21)23)16-22(25-13-5-6-14-25)18-9-7-10-19(15-18)28-3/h7,9-10,15,22H,4-6,8,11-14,16H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-SNAJCUMTTLXNCP-UHFFFAOYSA-N--OTRJOEPQJODIBI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SMOMTXOADO-OTRJOEPQJO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FPFSTHURJZBSRUSQD-NUHFFFADPSCTJSA"
|
"2C84DF45C9EFE50E"
|
"COC1=CC(=CC=C1)C(CN)N2CCCC2"
|
ENAMINE2019Q4
|
"EN300-11242"
|
"InChI=1S/C13H20N2O/c1-16-12-6-4-5-11(9-12)13(10-14)15-7-2-3-8-15/h4-6,9,13H,2-3,7-8,10,14H2,1H3"
|
"InChIKey=SNAJCUMTTLXNCP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11242"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 94
|
"447E8B4BB868DDEB_16052865833E0816_1031_UN"
|
"447E8B4BB868DDEB"
|
"[N]3(CC(N1CCCC1)C2=C(C=CC=C2)Cl)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C22H29ClN2O2"
| 388.9363
| 7
| 0
| 3
| 34.47
| 0.5
| 496.7044
| 0.6845
| 0.5
|
1 0
| 3
| 27
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H29ClN2O2/c1-5-27-22(26)21-15(2)16(3)25(17(21)4)14-20(24-12-8-9-13-24)18-10-6-7-11-19(18)23/h6-7,10-11,20H,5,8-9,12-14H2,1-4H3"
|
"InChIKey=ZPIXGMDNETXOHM-UHFFFAOYSA-N"
|
"447E8B4BB868DDEB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.81
| 4.685
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"3DF07DE5E7DF6782"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15].[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][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[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
| 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!C12H17ClN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2<>C22H29ClN2O2/c1-5-27-22(26)21-15(2)16(3)25(17(21)4)14-20(24-12-8-9-13-24)18-10-6-7-11-19(18)23/h6-7,10-11,20H,5,8-9,12-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IZHQBEMKODNZFF-UHFFFAOYSA-N--ZPIXGMDNETXOHM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UWPQYFKTEO-ZPIXGMDNET-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AIVVAKAEYWVBOHJWL-NUHFFFADPSCTJSA"
|
"CFCADD285A7F2731"
|
"NCC(N1CCCC1)C2=C(C=CC=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-11260"
|
"InChI=1S/C12H17ClN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2"
|
"InChIKey=IZHQBEMKODNZFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11260"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 95
|
"C30E9D72642622FF_505168A77946FB8A_1031_UN"
|
"C30E9D72642622FF"
|
"[N]3(CC(N1CCCC1)C2=C(C=CC=C2)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C23H29ClN2O2"
| 400.9473
| 7
| 0
| 3
| 34.47
| 0.5217
| 538.6954
| 0.6789
| 0.5
|
1 0
| 3
| 28
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C23H29ClN2O2/c1-3-28-23(27)22-16(2)26(20-12-8-10-18(20)22)15-21(25-13-6-7-14-25)17-9-4-5-11-19(17)24/h4-5,9,11,21H,3,6-8,10,12-15H2,1-2H3"
|
"InChIKey=YSMHQOSEIZDQSO-UHFFFAOYSA-N"
|
"C30E9D72642622FF"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.618
| 4.725
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"AC98A48762157CEA"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15].[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][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[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
| 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!C12H17ClN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2<>C23H29ClN2O2/c1-3-28-23(27)22-16(2)26(20-12-8-10-18(20)22)15-21(25-13-6-7-14-25)17-9-4-5-11-19(17)24/h4-5,9,11,21H,3,6-8,10,12-15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IZHQBEMKODNZFF-UHFFFAOYSA-N--YSMHQOSEIZDQSO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UMLNAXSHDK-YSMHQOSEIZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TYRZNTKDZBMXNUJJD-NUHFFFADPSCTJSA"
|
"CFCADD285A7F2731"
|
"NCC(N1CCCC1)C2=C(C=CC=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-11260"
|
"InChI=1S/C12H17ClN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2"
|
"InChIKey=IZHQBEMKODNZFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11260"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 96
|
"542F23AB28C8F15D_02D50E79C0F12514_1031_UN"
|
"542F23AB28C8F15D"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2CCCC2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H30N2O3"
| 382.5016
| 7
| 1
| 3
| 60.33
| 0.4783
| 545.9655
| 0.7729
| 0.5
|
0 0
| 4
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H30N2O3/c1-5-28-23(27)21-15(2)16(3)25(17(21)4)14-18-9-8-12-20(13-18)24-22(26)19-10-6-7-11-19/h8-9,12-13,19H,5-7,10-11,14H2,1-4H3,(H,24,26)"
|
"InChIKey=KEIQGPQYPDXZTM-UHFFFAOYSA-N"
|
"542F23AB28C8F15D"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.324
| 4.329
| 80
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 20"
|
"5516925F22C18F5F"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2.[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]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2)[C:43](=[C:41]([C:40](=[C:46]3[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H18N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9,14H2,(H,15,16)<>C23H30N2O3/c1-5-28-23(27)21-15(2)16(3)25(17(21)4)14-18-9-8-12-20(13-18)24-22(26)19-10-6-7-11-19/h8-9,12-13,19H,5-7,10-11,14H2,1-4H3,(H,24,26)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IJANKGMHOUKLIW-UHFFFAOYSA-N--KEIQGPQYPDXZTM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RXHDIQLKYK-KEIQGPQYPD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YOZBVWHZQGZGJSYXA-NUHFFFADPSCTJSA"
|
"DB1AFB3419B00A33"
|
"NCC1=CC(=CC=C1)NC(=O)C2CCCC2"
|
ENAMINE2019Q4
|
"EN300-50344"
|
"InChI=1S/C13H18N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9,14H2,(H,15,16)"
|
"InChIKey=IJANKGMHOUKLIW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50344"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 97
|
"361AAE74B9F03553_44814EBB3A89D688_1031_UN"
|
"361AAE74B9F03553"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2CCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H30N2O3"
| 394.5126
| 7
| 1
| 3
| 60.33
| 0.5
| 588.6748
| 0.7634
| 0.5
|
0 0
| 4
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H30N2O3/c1-3-29-24(28)22-16(2)26(21-13-7-12-20(21)22)15-17-8-6-11-19(14-17)25-23(27)18-9-4-5-10-18/h6,8,11,14,18H,3-5,7,9-10,12-13,15H2,1-2H3,(H,25,27)"
|
"InChIKey=BYFYTGNJSSMHIR-UHFFFAOYSA-N"
|
"361AAE74B9F03553"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.132
| 4.369
| 87
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"516824A492D3785F"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]3[CH2:42][CH2:43][CH2:44][C:45]3=O)[C:47]([CH3:49])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2)[C:45]4=[C:41]([C:40](=[C:47]3[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H18N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9,14H2,(H,15,16)<>C24H30N2O3/c1-3-29-24(28)22-16(2)26(21-13-7-12-20(21)22)15-17-8-6-11-19(14-17)25-23(27)18-9-4-5-10-18/h6,8,11,14,18H,3-5,7,9-10,12-13,15H2,1-2H3,(H,25,27)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IJANKGMHOUKLIW-UHFFFAOYSA-N--BYFYTGNJSSMHIR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WWYLANGLKZ-BYFYTGNJSS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RWRQTPTUSWOTBEKQE-NUHFFFADPSCTJSA"
|
"DB1AFB3419B00A33"
|
"NCC1=CC(=CC=C1)NC(=O)C2CCCC2"
|
ENAMINE2019Q4
|
"EN300-50344"
|
"InChI=1S/C13H18N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9,14H2,(H,15,16)"
|
"InChIKey=IJANKGMHOUKLIW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50344"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 98
|
"83997B001CA48248_017205B8A9CB7FBE_1031_UN"
|
"83997B001CA48248"
|
"[N]2(C1=C(C(=N[NH]1)OCCCO)C#N)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H22N4O4"
| 346.3852
| 8
| 2
| 6
| 113.16
| 0.4706
| 508.1214
| 0.7596
| 0
|
1 0
| 7
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H22N4O4/c1-5-24-17(23)14-10(2)11(3)21(12(14)4)15-13(9-18)16(20-19-15)25-8-6-7-22/h22H,5-8H2,1-4H3,(H,19,20)"
|
"InChIKey=COXQKYVMOMHSLQ-UHFFFAOYSA-N"
|
"D702E05385C92557"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.374
| 2.638
| 35
|
"ester 35"
|
"0C81E7712104F65F"
|
"[NH2:1][C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[O:8][CH2:9][CH2:10][CH2:11][OH:12])[C:13]#[N:14].[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]2([C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[O:8][CH2:9][CH2:10][CH2:11][OH:12])[C:13]#[N:14])[C:32](=[C:30]([C:29](=[C:35]2[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
| 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!C7H10N4O2/c8-4-5-6(9)10-11-7(5)13-3-1-2-12/h12H,1-3H2,(H3,9,10,11)<>C17H22N4O4/c1-5-24-17(23)14-10(2)11(3)21(12(14)4)15-13(9-18)16(20-19-15)25-8-6-7-22/h22H,5-8H2,1-4H3,(H,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MZBPKHLHRUZEQT-UHFFFAOYSA-N--COXQKYVMOMHSLQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DVSUTISGAA-COXQKYVMOM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XKDBFHMRUACUCKAVM-NUHFFFADPSCTJSA"
|
"D8BDF0F5708A5099"
|
"NC1=C(C(=N[NH]1)OCCCO)C#N"
|
ENAMINE2019Q4
|
"EN300-45103"
|
"InChI=1S/C7H10N4O2/c8-4-5-6(9)10-11-7(5)13-3-1-2-12/h12H,1-3H2,(H3,9,10,11)"
|
"InChIKey=MZBPKHLHRUZEQT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-45103"
|
"D9CFF54DD9412F27"
|
"CCOC(=O)C(C(C)C(=O)C)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-311626"
|
"InChI=1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3"
|
"InChIKey=CQYLSOVNYJDNEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-311626"
| 1
|
plus
| 99
|
"5C94BB2C68B7B4D1_4726457A53B38C22_1031_UN"
|
"5C94BB2C68B7B4D1"
|
"[N]2(C1=C(C(=N[NH]1)OCCCO)C#N)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H22N4O4"
| 358.3962
| 8
| 2
| 6
| 113.16
| 0.5
| 550.5543
| 0.7492
| 0
|
1 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H22N4O4/c1-3-25-18(24)15-11(2)22(14-7-4-6-12(14)15)16-13(10-19)17(21-20-16)26-9-5-8-23/h23H,3-9H2,1-2H3,(H,20,21)"
|
"InChIKey=PICNYFSGVRZPCW-UHFFFAOYSA-N"
|
"608D6690757B5268"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.182
| 2.678
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"FC1E664505B9CB03"
|
"[NH2:1][C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[O:8][CH2:9][CH2:10][CH2:11][OH:12])[C:13]#[N:14].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]2[CH2:31][CH2:32][CH2:33][C:34]2=O)[C:36]([CH3:38])=O>>[N:1]2([C:2]1=[C:3]([C:4](=[N:5][NH:6]1)[O:8][CH2:9][CH2:10][CH2:11][OH:12])[C:13]#[N:14])[C:34]3=[C:30]([C:29](=[C:36]2[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]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
| 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!C7H10N4O2/c8-4-5-6(9)10-11-7(5)13-3-1-2-12/h12H,1-3H2,(H3,9,10,11)<>C18H22N4O4/c1-3-25-18(24)15-11(2)22(14-7-4-6-12(14)15)16-13(10-19)17(21-20-16)26-9-5-8-23/h23H,3-9H2,1-2H3,(H,20,21)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MZBPKHLHRUZEQT-UHFFFAOYSA-N--PICNYFSGVRZPCW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YFTOROSWFR-PICNYFSGVR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YKHYGYJFQYUIPOATF-NUHFFFADPSCTJSA"
|
"D8BDF0F5708A5099"
|
"NC1=C(C(=N[NH]1)OCCCO)C#N"
|
ENAMINE2019Q4
|
"EN300-45103"
|
"InChI=1S/C7H10N4O2/c8-4-5-6(9)10-11-7(5)13-3-1-2-12/h12H,1-3H2,(H3,9,10,11)"
|
"InChIKey=MZBPKHLHRUZEQT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-45103"
|
"9F9BB58F2339DCBB"
|
"CCOC(=O)C(C1CCCC1=O)C(=O)C"
|
ENAMINE2019Q4
|
"EN300-312995"
|
"InChI=1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3"
|
"InChIKey=SWKXEGKWOQENLT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-312995"
| 1
|
plus
| 100
|
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