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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"1A5D583A6C869E9B_485FA3CBA70E769F_1031_UN"
|
"1A5D583A6C869E9B"
|
"CC1=C(C(=NC=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)[N](=O)=O"
|
"C16H19N3O4"
| 317.3438
| 4
| 0
| 5
| 89.94
| 0.375
| 494.044
| 0.8543
| 0
|
1 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H19N3O4/c1-6-23-16(20)13-10(3)11(4)18(12(13)5)15-14(19(21)22)9(2)7-8-17-15/h7-8H,6H2,1-5H3"
|
"InChIKey=YUWWOGJZHJYNPQ-UHFFFAOYSA-N"
|
"1A5D583A6C869E9B"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.176
| 2.732
| 295
|
"abnormal_valence 100 ester 35 nitro 60"
|
"F9CA277EFC069750"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[CH:7]1)[NH2:8])[N:9](=[O:10])=[O:11].[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][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[CH:7]1)[N:8]2[C:27](=[C:25]([C:24](=[C:30]2[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29])[N:9](=[O:10])=[O:11]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{4 {}}} {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!C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)<>C16H19N3O4/c1-6-23-16(20)13-10(3)11(4)18(12(13)5)15-14(19(21)22)9(2)7-8-17-15/h7-8H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IKMZGACFMXZAAT-UHFFFAOYSA-N--YUWWOGJZHJYNPQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BIZUEVWWXS-YUWWOGJZHJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DPWJLSRETXYHFKBLE-NUHFFFADPSCTJSA"
|
"919056867E4F59B8"
|
"CC1=C(C(=NC=C1)N)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-36952"
|
"InChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)"
|
"InChIKey=IKMZGACFMXZAAT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-36952"
|
"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
| 501
|
"43B578F2462AC8B6_0E0BE3095D768503_1031_UN"
|
"43B578F2462AC8B6"
|
"CC1=C(C(=NC=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)[N](=O)=O"
|
"C17H19N3O4"
| 329.3548
| 4
| 0
| 5
| 89.94
| 0.4118
| 536.444
| 0.8504
| 0
|
1 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H19N3O4/c1-4-24-17(21)14-11(3)19(13-7-5-6-12(13)14)16-15(20(22)23)10(2)8-9-18-16/h8-9H,4-7H2,1-3H3"
|
"InChIKey=DCEDRXQAKPMFFC-UHFFFAOYSA-N"
|
"43B578F2462AC8B6"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.984
| 2.772
| 295
|
"abnormal_valence 100 ester 35 nitro 60"
|
"12C225DBA24628DE"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[CH:7]1)[NH2:8])[N:9](=[O:10])=[O:11].[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][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[CH:7]1)[N:8]2[C:29]3=[C:25]([C:24](=[C:31]2[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]3)[N:9](=[O:10])=[O:11]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{4 {}}} {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!C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)<>C17H19N3O4/c1-4-24-17(21)14-11(3)19(13-7-5-6-12(13)14)16-15(20(22)23)10(2)8-9-18-16/h8-9H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IKMZGACFMXZAAT-UHFFFAOYSA-N--DCEDRXQAKPMFFC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ONGLMONNSV-DCEDRXQAKP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TVFPCITYECGIRTDDJ-NUHFFFADPSCTJSA"
|
"919056867E4F59B8"
|
"CC1=C(C(=NC=C1)N)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-36952"
|
"InChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)"
|
"InChIKey=IKMZGACFMXZAAT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-36952"
|
"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
| 502
|
"9A4EC4BF52398C56_A5A52B472F3A9282_1031_UN"
|
"9A4EC4BF52398C56"
|
"[N]2(CCOC1=C(C=CC=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H22FNO3"
| 319.3751
| 7
| 0
| 4
| 40.46
| 0.3889
| 392.463
| 0.7657
| 0.5
|
0 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H22FNO3/c1-5-22-18(21)17-12(2)13(3)20(14(17)4)10-11-23-16-9-7-6-8-15(16)19/h6-9H,5,10-11H2,1-4H3"
|
"InChIKey=ZCFIZWSTSUMLTG-UHFFFAOYSA-N"
|
"9A4EC4BF52398C56"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.904
| 3.479
| 35
|
"ester 35"
|
"227144731693145F"
|
"[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[F:11].[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][O:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[F:11])[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!C8H10FNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2<>C18H22FNO3/c1-5-22-18(21)17-12(2)13(3)20(14(17)4)10-11-23-16-9-7-6-8-15(16)19/h6-9H,5,10-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LXOQYJMQPRGSTL-UHFFFAOYSA-N--ZCFIZWSTSUMLTG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SSESQSYJVL-ZCFIZWSTSU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PNPHVCRKDOMHBZCIC-NUHFFFADPSCTJSA"
|
"7C6ADE0AF67BBDA5"
|
"NCCOC1=C(C=CC=C1)F"
|
ENAMINE2019Q4
|
"EN300-08578"
|
"InChI=1S/C8H10FNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2"
|
"InChIKey=LXOQYJMQPRGSTL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08578"
|
"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
| 503
|
"A3E1BE2D9FA745A7_E3F16B85D542611E_1031_UN"
|
"A3E1BE2D9FA745A7"
|
"[N]2(CCOC1=C(C=CC=C1)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H22FNO3"
| 331.3861
| 7
| 0
| 4
| 40.46
| 0.4211
| 432.835
| 0.7642
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H22FNO3/c1-3-23-19(22)18-13(2)21(16-9-6-7-14(16)18)11-12-24-17-10-5-4-8-15(17)20/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3"
|
"InChIKey=ZTIASZUPAWIIFH-UHFFFAOYSA-N"
|
"A3E1BE2D9FA745A7"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.712
| 3.519
| 35
|
"ester 35"
|
"48642FBDD419D4A3"
|
"[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[F:11].[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][O:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[F:11])[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!C8H10FNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2<>C19H22FNO3/c1-3-23-19(22)18-13(2)21(16-9-6-7-14(16)18)11-12-24-17-10-5-4-8-15(17)20/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LXOQYJMQPRGSTL-UHFFFAOYSA-N--ZTIASZUPAWIIFH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UJMFSRSHCZ-ZTIASZUPAW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JPKYANYYPZHOCUWAY-NUHFFFADPSCTJSA"
|
"7C6ADE0AF67BBDA5"
|
"NCCOC1=C(C=CC=C1)F"
|
ENAMINE2019Q4
|
"EN300-08578"
|
"InChI=1S/C8H10FNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2"
|
"InChIKey=LXOQYJMQPRGSTL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08578"
|
"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
| 504
|
"CCC1C2A82F4F7F69_7F3AAC2233C153D4_1031_UN"
|
"CCC1C2A82F4F7F69"
|
"C[N]1C3=C(N=C1C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C=CC=C3"
|
"C19H23N3O2"
| 325.4096
| 5
| 0
| 3
| 49.05
| 0.3684
| 457.8929
| 0.7469
| 0.3333
|
1 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H23N3O2/c1-6-24-19(23)18-12(2)13(3)22(14(18)4)11-17-20-15-9-7-8-10-16(15)21(17)5/h7-10H,6,11H2,1-5H3"
|
"InChIKey=QAQKWCPKSJVNDA-UHFFFAOYSA-N"
|
"CCC1C2A82F4F7F69"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.335
| 2.963
| 35
|
"ester 35"
|
"CD7252E4DABF5A0D"
|
"[CH3:1][N:2]1[C:3]2=[C:4]([N:5]=[C:6]1[CH2:7][NH2:8])[CH:9]=[CH:10][CH:11]=[CH:12]2.[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][N:2]1[C:3]3=[C:4]([N:5]=[C:6]1[CH2:7][N:8]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])[CH:9]=[CH:10][CH:11]=[CH:12]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!C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3<>C19H23N3O2/c1-6-24-19(23)18-12(2)13(3)22(14(18)4)11-17-20-15-9-7-8-10-16(15)21(17)5/h7-10H,6,11H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GFQZSGGPNZDNBC-UHFFFAOYSA-N--QAQKWCPKSJVNDA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BKPPUJAJQN-QAQKWCPKSJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UXEPAUMXWCZIEQJWG-NUHFFFADPSCTJSA"
|
"A6F5596FEA807CF3"
|
"C[N]1C2=C(N=C1CN)C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-13419"
|
"InChI=1S/C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3"
|
"InChIKey=GFQZSGGPNZDNBC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13419"
|
"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
| 505
|
"AAEB61F9DED744C1_396EECE0C9B9A048_1031_UN"
|
"AAEB61F9DED744C1"
|
"C[N]1C4=C(N=C1C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C=CC=C4"
|
"C20H23N3O2"
| 337.4206
| 5
| 0
| 3
| 49.05
| 0.4
| 499.3329
| 0.7422
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H23N3O2/c1-4-25-20(24)19-13(2)23(16-11-7-8-14(16)19)12-18-21-15-9-5-6-10-17(15)22(18)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3"
|
"InChIKey=OCFOBINMKJNAOG-UHFFFAOYSA-N"
|
"AAEB61F9DED744C1"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.143
| 3.003
| 35
|
"ester 35"
|
"D9705E26E82E5396"
|
"[CH3:1][N:2]1[C:3]2=[C:4]([N:5]=[C:6]1[CH2:7][NH2:8])[CH:9]=[CH:10][CH:11]=[CH:12]2.[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][N:2]1[C:3]4=[C:4]([N:5]=[C:6]1[CH2:7][N:8]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)[CH:9]=[CH:10][CH:11]=[CH:12]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!C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3<>C20H23N3O2/c1-4-25-20(24)19-13(2)23(16-11-7-8-14(16)19)12-18-21-15-9-5-6-10-17(15)22(18)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GFQZSGGPNZDNBC-UHFFFAOYSA-N--OCFOBINMKJNAOG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IOUDQDKODN-OCFOBINMKJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GVJADICQPVHJLDOSZ-NUHFFFADPSCTJSA"
|
"A6F5596FEA807CF3"
|
"C[N]1C2=C(N=C1CN)C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-13419"
|
"InChI=1S/C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3"
|
"InChIKey=GFQZSGGPNZDNBC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13419"
|
"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
| 506
|
"85180C7AD58CC010_F6E388D2B7B86D8D_1031_UN"
|
"85180C7AD58CC010"
|
"C[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C14H19N3O2"
| 261.323
| 4
| 0
| 3
| 49.05
| 0.4286
| 336.6528
| 0.8343
| 0
|
1 0
| 3
| 19
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C14H19N3O2/c1-6-19-14(18)13-9(2)10(3)17(11(13)4)12-7-8-15-16(12)5/h7-8H,6H2,1-5H3"
|
"InChIKey=RVGGIRZXHCRSKD-UHFFFAOYSA-N"
|
"85180C7AD58CC010"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.649
| 2.768
| 35
|
"ester 35"
|
"F9A7204E3943DB59"
|
"[CH3:1][N:2]1[N:3]=[CH:4][CH:5]=[C:6]1[NH2:7].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[CH3:1][N:2]1[N:3]=[CH:4][CH:5]=[C:6]1[N:7]2[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]"
|
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!C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3<>C14H19N3O2/c1-6-19-14(18)13-9(2)10(3)17(11(13)4)12-7-8-15-16(12)5/h7-8H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JESRNIJXVIFVOV-UHFFFAOYSA-N--RVGGIRZXHCRSKD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AYTHTOVAQD-RVGGIRZXHC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UGUJJNCESZNMECVQI-NUHFFFADPSCTJSA"
|
"2F2C7D9F6EF942AA"
|
"C[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-55088"
|
"InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3"
|
"InChIKey=JESRNIJXVIFVOV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-55088"
|
"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
| 507
|
"5EC12EEEBA851B41_B0B7C8104DC09E11_1031_UN"
|
"5EC12EEEBA851B41"
|
"C[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C15H19N3O2"
| 273.334
| 4
| 0
| 3
| 49.05
| 0.4667
| 376.1301
| 0.8439
| 0
|
1 0
| 3
| 20
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C15H19N3O2/c1-4-20-15(19)14-10(2)18(12-7-5-6-11(12)14)13-8-9-16-17(13)3/h8-9H,4-7H2,1-3H3"
|
"InChIKey=RYCNNTMTUJMOPK-UHFFFAOYSA-N"
|
"5EC12EEEBA851B41"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.457
| 2.808
| 35
|
"ester 35"
|
"1A6B2B9A71955124"
|
"[CH3:1][N:2]1[N:3]=[CH:4][CH:5]=[C:6]1[NH2:7].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]2[CH2:22][CH2:23][CH2:24][C:25]2=O)[C:27]([CH3:29])=O>>[CH3:1][N:2]1[N:3]=[CH:4][CH:5]=[C:6]1[N:7]2[C:25]3=[C:21]([C:20](=[C:27]2[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][CH2:24]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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3<>C15H19N3O2/c1-4-20-15(19)14-10(2)18(12-7-5-6-11(12)14)13-8-9-16-17(13)3/h8-9H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JESRNIJXVIFVOV-UHFFFAOYSA-N--RYCNNTMTUJMOPK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OVXGNCACKA-RYCNNTMTUJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KUXMLFDMLXPUQEAYN-NUHFFFADPSCTJSA"
|
"2F2C7D9F6EF942AA"
|
"C[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-55088"
|
"InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3"
|
"InChIKey=JESRNIJXVIFVOV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-55088"
|
"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
| 508
|
"FBEF23527948B189_9232A927C185F06C_1031_UN"
|
"FBEF23527948B189"
|
"[N]3(CC[N]1C=NC2=C1C=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H23N3O2"
| 325.4096
| 6
| 0
| 3
| 49.05
| 0.3684
| 444.3278
| 0.7209
| 0.3333
|
1 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H23N3O2/c1-5-24-19(23)18-13(2)14(3)22(15(18)4)11-10-21-12-20-16-8-6-7-9-17(16)21/h6-9,12H,5,10-11H2,1-4H3"
|
"InChIKey=GHCICZUTGAUQFP-UHFFFAOYSA-N"
|
"FBEF23527948B189"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.427
| 2.889
| 35
|
"ester 35"
|
"CBD9DF06662926FD"
|
"[NH2:1][CH2:2][CH2:3][N:4]1[CH:5]=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2.[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]3([CH2:2][CH2:3][N:4]1[CH:5]=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[C:32](=[C:30]([C:29](=[C:35]3[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!C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2<>C19H23N3O2/c1-5-24-19(23)18-13(2)14(3)22(15(18)4)11-10-21-12-20-16-8-6-7-9-17(16)21/h6-9,12H,5,10-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LXZGUUDIJIOTJB-UHFFFAOYSA-N--GHCICZUTGAUQFP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SEAIEQVWZK-GHCICZUTGA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PTKPQMJOCANGJCVNO-NUHFFFADPSCTJSA"
|
"4BFD5C6A18C4DF4B"
|
"NCC[N]1C=NC2=C1C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-57356"
|
"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2"
|
"InChIKey=LXZGUUDIJIOTJB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-57356"
|
"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
| 509
|
"90B6BFD12702263B_D466E9E53BFD03F0_1031_UN"
|
"90B6BFD12702263B"
|
"[N]3(CC[N]1C=NC2=C1C=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H23N3O2"
| 337.4206
| 6
| 0
| 3
| 49.05
| 0.4
| 485.5617
| 0.7166
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H23N3O2/c1-3-25-20(24)19-14(2)23(17-10-6-7-15(17)19)12-11-22-13-21-16-8-4-5-9-18(16)22/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3"
|
"InChIKey=NJCTXPZWSYNAMK-UHFFFAOYSA-N"
|
"90B6BFD12702263B"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.235
| 2.929
| 35
|
"ester 35"
|
"EA172C8EEBF29F0F"
|
"[NH2:1][CH2:2][CH2:3][N:4]1[CH:5]=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2.[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>>[N:1]3([CH2:2][CH2:3][N:4]1[CH:5]=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]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!C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2<>C20H23N3O2/c1-3-25-20(24)19-14(2)23(17-10-6-7-15(17)19)12-11-22-13-21-16-8-4-5-9-18(16)22/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LXZGUUDIJIOTJB-UHFFFAOYSA-N--NJCTXPZWSYNAMK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PENFZGADHQ-NJCTXPZWSY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UXKPRMWPDVRGHJFJG-NUHFFFADPSCTJSA"
|
"4BFD5C6A18C4DF4B"
|
"NCC[N]1C=NC2=C1C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-57356"
|
"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2"
|
"InChIKey=LXZGUUDIJIOTJB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-57356"
|
"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
| 510
|
"5C5451F754FD8888_67F0597ECC4BF040_1031_UN"
|
"5C5451F754FD8888"
|
"[N]3(CCC1=CC2=C(C=C1)OCCO2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H25NO4"
| 343.4218
| 6
| 0
| 4
| 49.69
| 0.45
| 456.9771
| 0.7925
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4/c1-5-23-20(22)19-13(2)14(3)21(15(19)4)9-8-16-6-7-17-18(12-16)25-11-10-24-17/h6-7,12H,5,8-11H2,1-4H3"
|
"InChIKey=LTSKKUUWQSYTNF-UHFFFAOYSA-N"
|
"5C5451F754FD8888"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.504
| 3.493
| 35
|
"ester 35"
|
"BEB1F520CB61C2A1"
|
"[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][C:6]2=[C:7]([CH:8]=[CH:9]1)[O:10][CH2:11][CH2:12][O:13]2.[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>>[N:1]3([CH2:2][CH2:3][C:4]1=[CH:5][C:6]2=[C:7]([CH:8]=[CH:9]1)[O:10][CH2:11][CH2:12][O:13]2)[C:35](=[C:33]([C:32](=[C:38]3[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25NO4/c1-5-23-20(22)19-13(2)14(3)21(15(19)4)9-8-16-6-7-17-18(12-16)25-11-10-24-17/h6-7,12H,5,8-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-MJSYUXKKXKFWNX-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--LTSKKUUWQSYTNF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VBSKIDBVPF-LTSKKUUWQS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XOZSNSFWADDYGITWE-NUHFFFADPSCTJSA"
|
"BE3FAC33150ADF67"
|
"NCCC1=CC2=C(C=C1)OCCO2"
|
ENAMINE2019Q4
|
"EN300-07110"
|
"InChI=1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2"
|
"InChIKey=MJSYUXKKXKFWNX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07110"
|
"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
| 511
|
"3B25571E2EAAFF3E_21A419BC363303DC_1031_UN"
|
"3B25571E2EAAFF3E"
|
"[N]3(CCC1=CC2=C(C=C1)OCCO2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H25NO4"
| 355.4328
| 6
| 0
| 4
| 49.69
| 0.4762
| 498.4027
| 0.7845
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H25NO4/c1-3-24-21(23)20-14(2)22(17-6-4-5-16(17)20)10-9-15-7-8-18-19(13-15)26-12-11-25-18/h7-8,13H,3-6,9-12H2,1-2H3"
|
"InChIKey=OCEMRLYUQYBNIL-UHFFFAOYSA-N"
|
"3B25571E2EAAFF3E"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.312
| 3.533
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"AFDD6F00D6CDFB43"
|
"[NH2:1][CH2:2][CH2:3][C:4]1=[CH:5][C:6]2=[C:7]([CH:8]=[CH:9]1)[O:10][CH2:11][CH2:12][O:13]2.[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>>[N:1]3([CH2:2][CH2:3][C:4]1=[CH:5][C:6]2=[C:7]([CH:8]=[CH:9]1)[O:10][CH2:11][CH2:12][O:13]2)[C:37]4=[C:33]([C:32](=[C:39]3[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25NO4/c1-3-24-21(23)20-14(2)22(17-6-4-5-16(17)20)10-9-15-7-8-18-19(13-15)26-12-11-25-18/h7-8,13H,3-6,9-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-MJSYUXKKXKFWNX-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--OCEMRLYUQYBNIL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PCZDXFIAVA-OCEMRLYUQY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DEFWYZBNTCETCQAES-NUHFFFADPSCTJSA"
|
"BE3FAC33150ADF67"
|
"NCCC1=CC2=C(C=C1)OCCO2"
|
ENAMINE2019Q4
|
"EN300-07110"
|
"InChI=1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2"
|
"InChIKey=MJSYUXKKXKFWNX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07110"
|
"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
| 512
|
"53AE1686A5CCB911_DA7DC85230260B1A_1031_UN"
|
"53AE1686A5CCB911"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C20H26N2O5S"
| 406.4958
| 8
| 1
| 6
| 114.87
| 0.45
| 601.1451
| 0.6602
| 0
|
0 0
| 7
| 28
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H26N2O5S/c1-8-26-19(24)14-10(3)12(5)22(13(14)6)18-15(20(25)27-9-2)11(4)16(28-18)17(23)21-7/h8-9H2,1-7H3,(H,21,23)"
|
"InChIKey=MOWIVHVXZMTQEO-UHFFFAOYSA-N"
|
"53AE1686A5CCB911"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.425
| null | 90
|
"ester 70 unfavorable_heavy_atom_count 20"
|
"FA43CABEF77EF273"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][CH3:15])[NH2:16].[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][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][CH3:15])[N:16]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]"
|
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/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H26N2O5S/c1-8-26-19(24)14-10(3)12(5)22(13(14)6)18-15(20(25)27-9-2)11(4)16(28-18)17(23)21-7/h8-9H2,1-7H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-BWHSRARJTQMOJM-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--MOWIVHVXZMTQEO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MDPUCBSUBW-MOWIVHVXZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TYZQISYDZUQQBBYVE-NUHFFFADPSCTJSA"
|
"03B23D1FE967243D"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC)N"
|
ENAMINE2019Q4
|
"EN300-05682"
|
"InChI=1S/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)"
|
"InChIKey=BWHSRARJTQMOJM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05682"
|
"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
| 513
|
"7A410538F035EB2A_9C298890CA5EF886_1031_UN"
|
"7A410538F035EB2A"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C21H26N2O5S"
| 418.5068
| 8
| 1
| 6
| 114.87
| 0.4762
| 644.561
| 0.6451
| 0
|
0 0
| 7
| 29
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H26N2O5S/c1-6-27-20(25)15-11(3)17(18(24)22-5)29-19(15)23-12(4)16(21(26)28-7-2)13-9-8-10-14(13)23/h6-10H2,1-5H3,(H,22,24)"
|
"InChIKey=MIZRWHQHHASAQR-UHFFFAOYSA-N"
|
"7A410538F035EB2A"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.233
| null | 97
|
"ester 70 unfavorable_heavy_atom_count 26.6667"
|
"D15705C2546A5DA4"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][CH3:15])[NH2:16].[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][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][CH3:15])[N:16]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"
|
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/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,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<>C21H26N2O5S/c1-6-27-20(25)15-11(3)17(18(24)22-5)29-19(15)23-12(4)16(21(26)28-7-2)13-9-8-10-14(13)23/h6-10H2,1-5H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-BWHSRARJTQMOJM-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--MIZRWHQHHASAQR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IEBCGNNKEM-MIZRWHQHHA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XNBWXCZCRHKXJWWJP-NUHFFFADPSCTJSA"
|
"03B23D1FE967243D"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC)N"
|
ENAMINE2019Q4
|
"EN300-05682"
|
"InChI=1S/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)"
|
"InChIKey=BWHSRARJTQMOJM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05682"
|
"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
| 514
|
"3DD12090388D85DB_250410E22F697D78_1031_UN"
|
"3DD12090388D85DB"
|
"CC(C)C[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H25N3O2"
| 303.4034
| 6
| 0
| 3
| 49.05
| 0.5294
| 388.1003
| 0.8036
| 0
|
1 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H25N3O2/c1-7-22-17(21)16-12(4)13(5)20(14(16)6)15-8-9-18-19(15)10-11(2)3/h8-9,11H,7,10H2,1-6H3"
|
"InChIKey=ITPXYQLSLMPLRC-UHFFFAOYSA-N"
|
"3DD12090388D85DB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.727
| 3.9
| 35
|
"ester 35"
|
"BD4CA384BCE4ED9D"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[NH2:10].[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][CH:2]([CH3:3])[CH2:4][N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[N:10]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]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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!C7H13N3/c1-6(2)5-10-7(8)3-4-9-10/h3-4,6H,5,8H2,1-2H3<>C17H25N3O2/c1-7-22-17(21)16-12(4)13(5)20(14(16)6)15-8-9-18-19(15)10-11(2)3/h8-9,11H,7,10H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AGAFAORHXSFBGK-UHFFFAOYSA-N--ITPXYQLSLMPLRC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AKMNDKAQTH-ITPXYQLSLM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LCQSTOKYCKAZFAVTS-NUHFFFADPSCTJSA"
|
"FCCBE5AFF628525F"
|
"CC(C)C[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-12653"
|
"InChI=1S/C7H13N3/c1-6(2)5-10-7(8)3-4-9-10/h3-4,6H,5,8H2,1-2H3"
|
"InChIKey=AGAFAORHXSFBGK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12653"
|
"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
| 515
|
"029812972547CA3A_63505020D5118EE4_1031_UN"
|
"029812972547CA3A"
|
"CC(C)C[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H25N3O2"
| 315.4144
| 6
| 0
| 3
| 49.05
| 0.5556
| 428.4898
| 0.8049
| 0
|
1 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2/c1-5-23-18(22)17-13(4)21(15-8-6-7-14(15)17)16-9-10-19-20(16)11-12(2)3/h9-10,12H,5-8,11H2,1-4H3"
|
"InChIKey=OTUDOLQGURCNMR-UHFFFAOYSA-N"
|
"029812972547CA3A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.535
| 3.94
| 35
|
"ester 35"
|
"CCC0EA1D3F3C3521"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[NH2:10].[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>>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[N:10]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"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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!C7H13N3/c1-6(2)5-10-7(8)3-4-9-10/h3-4,6H,5,8H2,1-2H3<>C18H25N3O2/c1-5-23-18(22)17-13(4)21(15-8-6-7-14(15)17)16-9-10-19-20(16)11-12(2)3/h9-10,12H,5-8,11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AGAFAORHXSFBGK-UHFFFAOYSA-N--OTUDOLQGURCNMR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UJPAIDHPOW-OTUDOLQGUR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WYXUJFYNGNWRJQDCA-NUHFFFADPSCTJSA"
|
"FCCBE5AFF628525F"
|
"CC(C)C[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-12653"
|
"InChI=1S/C7H13N3/c1-6(2)5-10-7(8)3-4-9-10/h3-4,6H,5,8H2,1-2H3"
|
"InChIKey=AGAFAORHXSFBGK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12653"
|
"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
| 516
|
"4DE8A486DC8B31FF_8956ED423E2E1CE4_1031_UN"
|
"4DE8A486DC8B31FF"
|
"COC(=O)CC1=C(SC(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C(=O)OC"
|
"C20H22N2O6S"
| 418.4636
| 9
| 0
| 8
| 135.86
| 0.4
| 691.704
| 0.4051
| 0
|
0 0
| 8
| 29
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H22N2O6S/c1-7-28-19(24)16-10(2)11(3)22(12(16)4)18-14(9-21)13(8-15(23)26-5)17(29-18)20(25)27-6/h7-8H2,1-6H3"
|
"InChIKey=QOTGUINIHRVWAM-UHFFFAOYSA-N"
|
"4DE8A486DC8B31FF"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.842
| null | 132
|
"ester 105 unfavorable_heavy_atom_count 26.6667"
|
"250F489F0E70FE37"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6]1=[C:7]([S:8][C:9](=[C:10]1[C:11]#[N:12])[NH2:13])[C:14](=[O:15])[O:16][CH3:17].[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>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6]1=[C:7]([S:8][C:9](=[C:10]1[C:11]#[N:12])[N:13]2[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])[C:14](=[O:15])[O:16][CH3:17]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22N2O6S/c1-7-28-19(24)16-10(2)11(3)22(12(16)4)18-14(9-21)13(8-15(23)26-5)17(29-18)20(25)27-6/h7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-BLYLWUDQKYBGJD-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--QOTGUINIHRVWAM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XEUUOOWNYJ-QOTGUINIHR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GRSDZONQTVSATBLHP-NUHFFFADPSCTJSA"
|
"5099180FE76F33C3"
|
"COC(=O)CC1=C(SC(=C1C#N)N)C(=O)OC"
|
ENAMINE2019Q4
|
"EN300-13421"
|
"InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3"
|
"InChIKey=BLYLWUDQKYBGJD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13421"
|
"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
| 517
|
"82B69A116B3B7B80_CF02AD80C456EF78_1031_UN"
|
"82B69A116B3B7B80"
|
"COC(=O)CC1=C(SC(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(=O)OC"
|
"C21H22N2O6S"
| 430.4746
| 9
| 0
| 8
| 135.86
| 0.4286
| 736.2533
| 0.3949
| 0
|
0 0
| 8
| 30
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H22N2O6S/c1-5-29-20(25)17-11(2)23(15-8-6-7-12(15)17)19-14(10-22)13(9-16(24)27-3)18(30-19)21(26)28-4/h5-9H2,1-4H3"
|
"InChIKey=DGVNUEQXBFHDAK-UHFFFAOYSA-N"
|
"82B69A116B3B7B80"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.65
| null | 138
|
"ester 105 unfavorable_heavy_atom_count 33.3333"
|
"94DF3344244030F0"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6]1=[C:7]([S:8][C:9](=[C:10]1[C:11]#[N:12])[NH2:13])[C:14](=[O:15])[O:16][CH3:17].[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>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6]1=[C:7]([S:8][C:9](=[C:10]1[C:11]#[N:12])[N:13]2[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)[C:14](=[O:15])[O:16][CH3:17]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H22N2O6S/c1-5-29-20(25)17-11(2)23(15-8-6-7-12(15)17)19-14(10-22)13(9-16(24)27-3)18(30-19)21(26)28-4/h5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-BLYLWUDQKYBGJD-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--DGVNUEQXBFHDAK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZEFMTSWYBN-DGVNUEQXBF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BPZSCGKTHDRPNEBGH-NUHFFFADPSCTJSA"
|
"5099180FE76F33C3"
|
"COC(=O)CC1=C(SC(=C1C#N)N)C(=O)OC"
|
ENAMINE2019Q4
|
"EN300-13421"
|
"InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3"
|
"InChIKey=BLYLWUDQKYBGJD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13421"
|
"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
| 518
|
"A2F37A8053C1DA67_64A4A735775F86D6_1031_UN"
|
"A2F37A8053C1DA67"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC(=C2CN3CCOCC3)C(=O)N(C)C"
|
"C25H35N3O6S"
| 505.628
| 10
| 0
| 8
| 118.55
| 0.56
| 761.4842
| 0.4445
| 0
|
1 0
| 8
| 35
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C25H35N3O6S/c1-8-33-24(30)19-15(3)16(4)28(17(19)5)23-20(25(31)34-9-2)18(14-27-10-12-32-13-11-27)21(35-23)22(29)26(6)7/h8-14H2,1-7H3"
|
"InChIKey=QMZRACUIKKLHBK-UHFFFAOYSA-N"
|
"A2F37A8053C1DA67"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.692
| null | 137
|
"ester 70 unfavorable_heavy_atom_count 66.6667"
|
"4284A46BA1B86431"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10](=[C:11]1[CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[C:19](=[O:20])[N:21]([CH3:22])[CH3:23].[CH3:47][CH2:48][O:49][C:50](=[O:51])[CH:52]([CH:53]([CH3:54])[C:55]([CH3:57])=O)[C:58]([CH3:60])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:55](=[C:53]([C:52](=[C:58]1[CH3:60])[C:50]([O:49][CH2:48][CH3:47])=[O:51])[CH3:54])[CH3:57])[S:9][C:10](=[C:11]2[CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[C:19](=[O:20])[N:21]([CH3:22])[CH3:23]"
|
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!C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3<>C25H35N3O6S/c1-8-33-24(30)19-15(3)16(4)28(17(19)5)23-20(25(31)34-9-2)18(14-27-10-12-32-13-11-27)21(35-23)22(29)26(6)7/h8-14H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LYVMWQXBOGNVNA-UHFFFAOYSA-N--QMZRACUIKKLHBK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AAWMZJPPKV-QMZRACUIKK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DCOASGXGOZUVSFNPV-NUHFFFADPSCTJSA"
|
"BD6B5278AE1EA9F1"
|
"CCOC(=O)C1=C(N)SC(=C1CN2CCOCC2)C(=O)N(C)C"
|
ENAMINE2019Q4
|
"EN300-14454"
|
"InChI=1S/C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3"
|
"InChIKey=LYVMWQXBOGNVNA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14454"
|
"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
| 519
|
"9532758D5D29C9EA_22F0E7F78D27754A_1031_UN"
|
"9532758D5D29C9EA"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC(=C3CN4CCOCC4)C(=O)N(C)C"
|
"C26H35N3O6S"
| 517.639
| 10
| 0
| 8
| 118.55
| 0.5769
| 806.549
| 0.4327
| 0
|
1 0
| 8
| 36
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C26H35N3O6S/c1-6-34-25(31)20-16(3)29(19-10-8-9-17(19)20)24-21(26(32)35-7-2)18(15-28-11-13-33-14-12-28)22(36-24)23(30)27(4)5/h6-15H2,1-5H3"
|
"InChIKey=VMNJZALEVVRTTE-UHFFFAOYSA-N"
|
"9532758D5D29C9EA"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.5
| null | 143
|
"ester 70 unfavorable_heavy_atom_count 73.3333"
|
"112819DA6EE9CD3E"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10](=[C:11]1[CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[C:19](=[O:20])[N:21]([CH3:22])[CH3:23].[CH3:47][CH2:48][O:49][C:50](=[O:51])[CH:52]([CH:53]3[CH2:54][CH2:55][CH2:56][C:57]3=O)[C:59]([CH3:61])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:57]2=[C:53]([C:52](=[C:59]1[CH3:61])[C:50]([O:49][CH2:48][CH3:47])=[O:51])[CH2:54][CH2:55][CH2:56]2)[S:9][C:10](=[C:11]3[CH2:12][N:13]4[CH2:14][CH2:15][O:16][CH2:17][CH2:18]4)[C:19](=[O:20])[N:21]([CH3:22])[CH3:23]"
|
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!C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3<>C26H35N3O6S/c1-6-34-25(31)20-16(3)29(19-10-8-9-17(19)20)24-21(26(32)35-7-2)18(15-28-11-13-33-14-12-28)22(36-24)23(30)27(4)5/h6-15H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LYVMWQXBOGNVNA-UHFFFAOYSA-N--VMNJZALEVVRTTE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MRQWGQOXXB-VMNJZALEVV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MYNBNQYCGNJJFUCNS-NUHFFFADPSCTJSA"
|
"BD6B5278AE1EA9F1"
|
"CCOC(=O)C1=C(N)SC(=C1CN2CCOCC2)C(=O)N(C)C"
|
ENAMINE2019Q4
|
"EN300-14454"
|
"InChI=1S/C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3"
|
"InChIKey=LYVMWQXBOGNVNA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14454"
|
"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
| 520
|
"AF4787242E7F1E84_1CDE8EA56997E04C_1031_UN"
|
"AF4787242E7F1E84"
|
"COC(=O)CCCCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C17H27NO4"
| 309.4046
| 10
| 0
| 4
| 57.53
| 0.6471
| 371.6704
| 0.6575
| 0
|
0 0
| 4
| 22
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C17H27NO4/c1-6-22-17(20)16-12(2)13(3)18(14(16)4)11-9-7-8-10-15(19)21-5/h6-11H2,1-5H3"
|
"InChIKey=LGGGXKHZEWUSKP-UHFFFAOYSA-N"
|
"AF4787242E7F1E84"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.951
| 3.046
| 95
|
"ester 70 C5 25"
|
"84A301DA6AD3BA89"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][NH2:10].[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>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][N:10]1[C:34](=[C:32]([C:31](=[C:37]1[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36]"
|
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!C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3<>C17H27NO4/c1-6-22-17(20)16-12(2)13(3)18(14(16)4)11-9-7-8-10-15(19)21-5/h6-11H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-TZJVWRXHKAXSEA-UHFFFAOYSA-N--LGGGXKHZEWUSKP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MOXRIDSLQC-LGGGXKHZEW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YQCFOPZUDVUDOETYX-NUHFFFADPSCTJSA"
|
"C5117BE8B0D6CF6B"
|
"COC(=O)CCCCCN"
|
ENAMINE2019Q4
|
"EN300-10519"
|
"InChI=1S/C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3"
|
"InChIKey=TZJVWRXHKAXSEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10519"
|
"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
| 521
|
"DA3768727115C8C1_5A8ACE6793EF13D0_1031_UN"
|
"DA3768727115C8C1"
|
"COC(=O)CCCCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C18H27NO4"
| 321.4156
| 10
| 0
| 4
| 57.53
| 0.6667
| 411.8258
| 0.6557
| 0
|
0 0
| 4
| 23
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C18H27NO4/c1-4-23-18(21)17-13(2)19(15-10-8-9-14(15)17)12-7-5-6-11-16(20)22-3/h4-12H2,1-3H3"
|
"InChIKey=GTHHTJQMRZJZOE-UHFFFAOYSA-N"
|
"DA3768727115C8C1"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.759
| 3.086
| 95
|
"ester 70 C5 25"
|
"DDC83D06E38904A7"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][NH2:10].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]1[CH2:33][CH2:34][CH2:35][C:36]1=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][N:10]1[C:36]2=[C:32]([C:31](=[C:38]1[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]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!C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3<>C18H27NO4/c1-4-23-18(21)17-13(2)19(15-10-8-9-14(15)17)12-7-5-6-11-16(20)22-3/h4-12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-TZJVWRXHKAXSEA-UHFFFAOYSA-N--GTHHTJQMRZJZOE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NFXZVLQALM-GTHHTJQMRZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LEEVUFOCEAPAEEQQG-NUHFFFADPSCTJSA"
|
"C5117BE8B0D6CF6B"
|
"COC(=O)CCCCCN"
|
ENAMINE2019Q4
|
"EN300-10519"
|
"InChI=1S/C7H15NO2/c1-10-7(9)5-3-2-4-6-8/h2-6,8H2,1H3"
|
"InChIKey=TZJVWRXHKAXSEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10519"
|
"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
| 522
|
"A5CDE668234C350F_8D635590F54477FE_1031_UN"
|
"A5CDE668234C350F"
|
"COC(=O)C1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H23NO4"
| 329.395
| 7
| 0
| 4
| 57.53
| 0.3684
| 444.6477
| 0.7657
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H23NO4/c1-6-24-19(22)17-12(2)13(3)20(14(17)4)11-15-7-9-16(10-8-15)18(21)23-5/h7-10H,6,11H2,1-5H3"
|
"InChIKey=NOBHNBISBWKJSN-UHFFFAOYSA-N"
|
"A5CDE668234C350F"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.662
| 3.507
| 70
|
"ester 70"
|
"8DF1328167B83BC0"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[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][O:2][C:3](=[O:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]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]"
|
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!C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3<>C19H23NO4/c1-6-24-19(22)17-12(2)13(3)20(14(17)4)11-15-7-9-16(10-8-15)18(21)23-5/h7-10H,6,11H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AQBJGAUQEJFPKZ-UHFFFAOYSA-N--NOBHNBISBWKJSN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FNLBRYNUWF-NOBHNBISBW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JOBDHGXJTFAIELQPM-NUHFFFADPSCTJSA"
|
"54ACA0DD2C0558D9"
|
"COC(=O)C1=CC=C(C=C1)CN"
|
ENAMINE2019Q4
|
"EN300-02434"
|
"InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3"
|
"InChIKey=AQBJGAUQEJFPKZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02434"
|
"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
| 523
|
"3D1A1A990DD788DB_CB3715520F3C8462_1031_UN"
|
"3D1A1A990DD788DB"
|
"COC(=O)C1=CC=C(C=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H23NO4"
| 341.406
| 7
| 0
| 4
| 57.53
| 0.4
| 486.0878
| 0.7611
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H23NO4/c1-4-25-20(23)18-13(2)21(17-7-5-6-16(17)18)12-14-8-10-15(11-9-14)19(22)24-3/h8-11H,4-7,12H2,1-3H3"
|
"InChIKey=PGKVQIZNOSTOTN-UHFFFAOYSA-N"
|
"3D1A1A990DD788DB"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.47
| 3.547
| 70
|
"ester 70"
|
"620640C029272BA8"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][NH2:12].[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>>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[CH2:11][N:12]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"
|
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!C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3<>C20H23NO4/c1-4-25-20(23)18-13(2)21(17-7-5-6-16(17)18)12-14-8-10-15(11-9-14)19(22)24-3/h8-11H,4-7,12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AQBJGAUQEJFPKZ-UHFFFAOYSA-N--PGKVQIZNOSTOTN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PJKQCYPVTP-PGKVQIZNOS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HDKHSWIKJIAYSBODJ-NUHFFFADPSCTJSA"
|
"54ACA0DD2C0558D9"
|
"COC(=O)C1=CC=C(C=C1)CN"
|
ENAMINE2019Q4
|
"EN300-02434"
|
"InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3"
|
"InChIKey=AQBJGAUQEJFPKZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02434"
|
"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
| 524
|
"A9638C67A5E1A283_F13BB81BB040FBA5_1031_UN"
|
"A9638C67A5E1A283"
|
"[N]4(C2=NC1=C(C=CC=C1)[N]3N=NN=C23)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C18H18N6O2"
| 350.3792
| 4
| 0
| 6
| 87.2
| 0.2778
| 533.8107
| 0.7496
| 0.3333
|
4 0
| 6
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H18N6O2/c1-5-26-18(25)15-10(2)11(3)23(12(15)4)16-17-20-21-22-24(17)14-9-7-6-8-13(14)19-16/h6-9H,5H2,1-4H3"
|
"InChIKey=TYGDTYWQSKBQSM-UHFFFAOYSA-N"
|
"A9638C67A5E1A283"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.246
| 1.622
| 292
|
"plus 150 hydrazone 100 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"47F941A9F7077D44"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]3[N:11]=[N:12][N:13]=[C:14]23.[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]4([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]3[N:11]=[N:12][N:13]=[C:14]23)[C:29](=[C:27]([C:26](=[C:32]4[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!C8H6N6/c9-7-8-11-12-13-14(8)6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)<>C18H18N6O2/c1-5-26-18(25)15-10(2)11(3)23(12(15)4)16-17-20-21-22-24(17)14-9-7-6-8-13(14)19-16/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JHENZOJHAIBHFZ-UHFFFAOYSA-N--TYGDTYWQSKBQSM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GXBKCSVLAC-TYGDTYWQSK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CSRCSBCEFNMRLEURV-NUHFFFADPSCTJSA"
|
"28F44D566901D482"
|
"NC2=NC1=C(C=CC=C1)[N]3N=NN=C23"
|
ENAMINE2019Q4
|
"EN300-05045"
|
"InChI=1S/C8H6N6/c9-7-8-11-12-13-14(8)6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)"
|
"InChIKey=JHENZOJHAIBHFZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05045"
|
"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
| 525
|
"C4851D7D2259D1EC_B76FF8D94A380839_1031_UN"
|
"C4851D7D2259D1EC"
|
"[N]4(C2=NC1=C(C=CC=C1)[N]3N=NN=C23)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C19H18N6O2"
| 362.3902
| 4
| 0
| 6
| 87.2
| 0.3158
| 576.4031
| 0.7384
| 0.3333
|
4 0
| 6
| 27
|
"0 0 0 0 0 0"
| 2
| 5
| 5
| 3
| 2
|
"InChI=1S/C19H18N6O2/c1-3-27-19(26)16-11(2)24(14-10-6-7-12(14)16)17-18-21-22-23-25(18)15-9-5-4-8-13(15)20-17/h4-5,8-9H,3,6-7,10H2,1-2H3"
|
"InChIKey=QAAVEBKVCUFBCF-UHFFFAOYSA-N"
|
"C4851D7D2259D1EC"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.054
| 1.662
| 298
|
"plus 150 hydrazone 100 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"7CCB84461D1757C2"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]3[N:11]=[N:12][N:13]=[C:14]23.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]4[CH2:28][CH2:29][CH2:30][C:31]4=O)[C:33]([CH3:35])=O>>[N:1]4([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]3[N:11]=[N:12][N:13]=[C:14]23)[C:31]5=[C:27]([C:26](=[C:33]4[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]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!C8H6N6/c9-7-8-11-12-13-14(8)6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)<>C19H18N6O2/c1-3-27-19(26)16-11(2)24(14-10-6-7-12(14)16)17-18-21-22-23-25(18)15-9-5-4-8-13(15)20-17/h4-5,8-9H,3,6-7,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JHENZOJHAIBHFZ-UHFFFAOYSA-N--QAAVEBKVCUFBCF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NXHFCZFPQJ-QAAVEBKVCU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HRMRUXRTTOVXBWUQO-NUHFFFADPSCTJSA"
|
"28F44D566901D482"
|
"NC2=NC1=C(C=CC=C1)[N]3N=NN=C23"
|
ENAMINE2019Q4
|
"EN300-05045"
|
"InChI=1S/C8H6N6/c9-7-8-11-12-13-14(8)6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)"
|
"InChIKey=JHENZOJHAIBHFZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05045"
|
"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
| 526
|
"E1080C410C956A44_9F5F504EBE4685F9_1031_UN"
|
"E1080C410C956A44"
|
"[N]3(CC2=NC1=C(C=CC=C1)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H20N2O2S"
| 328.4282
| 5
| 0
| 4
| 72.36
| 0.3333
| 433.2446
| 0.6807
| 0.3333
|
1 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C18H20N2O2S/c1-5-22-18(21)17-11(2)12(3)20(13(17)4)10-16-19-14-8-6-7-9-15(14)23-16/h6-9H,5,10H2,1-4H3"
|
"InChIKey=VRNFDRDDSDNCTI-UHFFFAOYSA-N"
|
"E1080C410C956A44"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.268
| null | 35
|
"ester 35"
|
"BA9E91994ED8A2E1"
|
"[NH2:1][CH2:2][C:3]2=[N:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[S:11]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([CH2:2][C:3]2=[N:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[S:11]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
| 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!C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2<>C18H20N2O2S/c1-5-22-18(21)17-11(2)12(3)20(13(17)4)10-16-19-14-8-6-7-9-15(14)23-16/h6-9H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VLBUERZRFSORRZ-UHFFFAOYSA-N--VRNFDRDDSDNCTI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VXJKRRMQUH-VRNFDRDDSD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OMRHSUMGGWQWBKKRA-NUHFFFADPSCTJSA"
|
"4690A5036707AADE"
|
"NCC2=NC1=C(C=CC=C1)S2"
|
ENAMINE2019Q4
|
"EN300-10829"
|
"InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2"
|
"InChIKey=VLBUERZRFSORRZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10829"
|
"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
| 527
|
"A969FFAD5A402A07_D90B108C443E7665_1031_UN"
|
"A969FFAD5A402A07"
|
"[N]3(CC2=NC1=C(C=CC=C1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H20N2O2S"
| 340.4392
| 5
| 0
| 4
| 72.36
| 0.3684
| 474.2831
| 0.6757
| 0.3333
|
1 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C19H20N2O2S/c1-3-23-19(22)18-12(2)21(15-9-6-7-13(15)18)11-17-20-14-8-4-5-10-16(14)24-17/h4-5,8,10H,3,6-7,9,11H2,1-2H3"
|
"InChIKey=UIKPYBRLFZMPOQ-UHFFFAOYSA-N"
|
"A969FFAD5A402A07"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.076
| null | 35
|
"ester 35"
|
"17B1DFADE17C44D5"
|
"[NH2:1][CH2:2][C:3]2=[N:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[S:11]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([CH2:2][C:3]2=[N:4][C:5]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[S:11]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
| 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!C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2<>C19H20N2O2S/c1-3-23-19(22)18-12(2)21(15-9-6-7-13(15)18)11-17-20-14-8-4-5-10-16(14)24-17/h4-5,8,10H,3,6-7,9,11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VLBUERZRFSORRZ-UHFFFAOYSA-N--UIKPYBRLFZMPOQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ATRWEGWIEI-UIKPYBRLFZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GNNXRJZEMVRFENHSQ-NUHFFFADPSCTJSA"
|
"4690A5036707AADE"
|
"NCC2=NC1=C(C=CC=C1)S2"
|
ENAMINE2019Q4
|
"EN300-10829"
|
"InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2"
|
"InChIKey=VLBUERZRFSORRZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10829"
|
"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
| 528
|
"6CDE5BB0CA414B79_BB01227B07B1DFFF_1031_UN"
|
"6CDE5BB0CA414B79"
|
"[N]4(C2=C(N=C1C=CC=CC1=N2)N3CCCC3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C22H26N4O2"
| 378.473
| 5
| 0
| 5
| 60.25
| 0.4091
| 552.6548
| 0.6556
| 0.3333
|
3 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H26N4O2/c1-5-28-22(27)19-14(2)15(3)26(16(19)4)21-20(25-12-8-9-13-25)23-17-10-6-7-11-18(17)24-21/h6-7,10-11H,5,8-9,12-13H2,1-4H3"
|
"InChIKey=STTXWWPNUQZPIZ-UHFFFAOYSA-N"
|
"6CDE5BB0CA414B79"
| 1
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 5.178
| 3.21
| 255
|
"plus 100 ester 35 unfavorable_heavy_atom_count 20 schiff_base 100"
|
"C57B2A352666921A"
|
"[NH2:1][C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3.[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>>[N:1]4([C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3)[C:39](=[C:37]([C:36](=[C:42]4[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41]"
|
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!C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)<>C22H26N4O2/c1-5-28-22(27)19-14(2)15(3)26(16(19)4)21-20(25-12-8-9-13-25)23-17-10-6-7-11-18(17)24-21/h6-7,10-11H,5,8-9,12-13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LWWDIFFPFOZSSB-UHFFFAOYSA-N--STTXWWPNUQZPIZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QCWGIYXEEP-STTXWWPNUQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CNCQPYRBMYCXRFZJF-NUHFFFADPSCTJSA"
|
"62CED736DEF0F0D8"
|
"NC2=C(N=C1C=CC=CC1=N2)N3CCCC3"
|
ENAMINE2019Q4
|
"EN300-07262"
|
"InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)"
|
"InChIKey=LWWDIFFPFOZSSB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07262"
|
"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
| 529
|
"2D923B2E521FB15F_FD5562B9FDC92C63_1031_UN"
|
"2D923B2E521FB15F"
|
"[N]4(C2=C(N=C1C=CC=CC1=N2)N3CCCC3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C23H26N4O2"
| 390.484
| 5
| 0
| 5
| 60.25
| 0.4348
| 595.4269
| 0.6538
| 0.3333
|
3 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C23H26N4O2/c1-3-29-23(28)20-15(2)27(19-12-8-9-16(19)20)22-21(26-13-6-7-14-26)24-17-10-4-5-11-18(17)25-22/h4-5,10-11H,3,6-9,12-14H2,1-2H3"
|
"InChIKey=LRRTXFJUBYJRQA-UHFFFAOYSA-N"
|
"2D923B2E521FB15F"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 4.986
| 3.25
| 262
|
"plus 100 ester 35 unfavorable_heavy_atom_count 26.6667 schiff_base 100"
|
"4CE229CAB3EC9DB9"
|
"[NH2:1][C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]4[CH2:38][CH2:39][CH2:40][C:41]4=O)[C:43]([CH3:45])=O>>[N:1]4([C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3)[C:41]5=[C:37]([C:36](=[C:43]4[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]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!C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)<>C23H26N4O2/c1-3-29-23(28)20-15(2)27(19-12-8-9-16(19)20)22-21(26-13-6-7-14-26)24-17-10-4-5-11-18(17)25-22/h4-5,10-11H,3,6-9,12-14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LWWDIFFPFOZSSB-UHFFFAOYSA-N--LRRTXFJUBYJRQA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GCGYGICMSA-LRRTXFJUBY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MDKAWSPNKUPHIPYJS-NUHFFFADPSCTJSA"
|
"62CED736DEF0F0D8"
|
"NC2=C(N=C1C=CC=CC1=N2)N3CCCC3"
|
ENAMINE2019Q4
|
"EN300-07262"
|
"InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)"
|
"InChIKey=LWWDIFFPFOZSSB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07262"
|
"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
| 530
|
"C3C1D3D27CF7EB9B_9BB921F4F1CB2410_1031_UN"
|
"C3C1D3D27CF7EB9B"
|
"CN(C)CCC[N]1C(=C(C)C(=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C#N)C"
|
"C22H32N4O2"
| 384.5204
| 8
| 0
| 4
| 63.19
| 0.5455
| 586.3309
| 0.6885
| 0
|
1 0
| 4
| 28
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C22H32N4O2/c1-9-28-22(27)20-15(3)17(5)26(18(20)6)21-19(13-23)14(2)16(4)25(21)12-10-11-24(7)8/h9-12H2,1-8H3"
|
"InChIKey=WMAFSZWKSKTAAN-UHFFFAOYSA-N"
|
"C3C1D3D27CF7EB9B"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.407
| 3.22
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"38750CA01049E64F"
|
"[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[C:9]([CH3:10])[C:11](=[C:12]1[NH2:13])[C:14]#[N:15])[CH3:16].[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][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[C:9]([CH3:10])[C:11](=[C:12]1[N:13]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])[C:14]#[N:15])[CH3:16]"
|
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!C12H20N4/c1-9-10(2)16(7-5-6-15(3)4)12(14)11(9)8-13/h5-7,14H2,1-4H3<>C22H32N4O2/c1-9-28-22(27)20-15(3)17(5)26(18(20)6)21-19(13-23)14(2)16(4)25(21)12-10-11-24(7)8/h9-12H2,1-8H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JLINRXHDECVPQI-UHFFFAOYSA-N--WMAFSZWKSKTAAN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BLBYYDYWFD-WMAFSZWKSK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DUFGCPJJTYIZEQIXQ-NUHFFFADPSCTJSA"
|
"4276D4B9288A0B37"
|
"CN(C)CCC[N]1C(=C(C)C(=C1N)C#N)C"
|
ENAMINE2019Q4
|
"EN300-12826"
|
"InChI=1S/C12H20N4/c1-9-10(2)16(7-5-6-15(3)4)12(14)11(9)8-13/h5-7,14H2,1-4H3"
|
"InChIKey=JLINRXHDECVPQI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12826"
|
"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
| 531
|
"6D59E30155DDCB03_DDED61360BB3D78C_1031_UN"
|
"6D59E30155DDCB03"
|
"CN(C)CCC[N]1C(=C(C)C(=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C#N)C"
|
"C23H32N4O2"
| 396.5314
| 8
| 0
| 4
| 63.19
| 0.5652
| 629.6125
| 0.6761
| 0
|
1 0
| 4
| 29
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N4O2/c1-7-29-23(28)21-17(4)27(20-11-8-10-18(20)21)22-19(14-24)15(2)16(3)26(22)13-9-12-25(5)6/h7-13H2,1-6H3"
|
"InChIKey=XIISJVUPARRTIJ-UHFFFAOYSA-N"
|
"6D59E30155DDCB03"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.215
| 3.26
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"0EBD4E6940108314"
|
"[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[C:9]([CH3:10])[C:11](=[C:12]1[NH2:13])[C:14]#[N:15])[CH3:16].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]2[CH2:44][CH2:45][CH2:46][C:47]2=O)[C:49]([CH3:51])=O>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[C:9]([CH3:10])[C:11](=[C:12]1[N:13]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)[C:14]#[N:15])[CH3:16]"
|
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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H20N4/c1-9-10(2)16(7-5-6-15(3)4)12(14)11(9)8-13/h5-7,14H2,1-4H3<>C23H32N4O2/c1-7-29-23(28)21-17(4)27(20-11-8-10-18(20)21)22-19(14-24)15(2)16(3)26(22)13-9-12-25(5)6/h7-13H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JLINRXHDECVPQI-UHFFFAOYSA-N--XIISJVUPARRTIJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KYGGYZPQVQ-XIISJVUPAR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XCXDQRFJKPLEOLDNN-NUHFFFADPSCTJSA"
|
"4276D4B9288A0B37"
|
"CN(C)CCC[N]1C(=C(C)C(=C1N)C#N)C"
|
ENAMINE2019Q4
|
"EN300-12826"
|
"InChI=1S/C12H20N4/c1-9-10(2)16(7-5-6-15(3)4)12(14)11(9)8-13/h5-7,14H2,1-4H3"
|
"InChIKey=JLINRXHDECVPQI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12826"
|
"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
| 532
|
"BE6F03F57C4D028A_30F9A1C69D04050D_1031_UN"
|
"BE6F03F57C4D028A"
|
"COC1=CC=C(C=C1)C(=O)C3=C([N]2C(=C(C(=C2C)C(OCC)=O)C)C)SC4=C3CCC(C4)C(C)(C)C"
|
"C30H37NO4S"
| 507.6866
| 8
| 0
| 5
| 85.77
| 0.4667
| 788.3086
| 0.3463
| 0.3333
|
0 0
| 5
| 36
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C30H37NO4S/c1-9-35-29(33)25-17(2)18(3)31(19(25)4)28-26(27(32)20-10-13-22(34-8)14-11-20)23-15-12-21(30(5,6)7)16-24(23)36-28/h10-11,13-14,21H,9,12,15-16H2,1-8H3"
|
"InChIKey=HAGHIQUQGIRNNY-UHFFFAOYSA-N"
|
"BE6F03F57C4D028A"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.961
| null | 108
|
"ester 35 unfavorable_heavy_atom_count 73.3333"
|
"984F4C58CB3C0030"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]2=[C:12]([NH2:13])[S:14][C:15]3=[C:16]2[CH2:17][CH2:18][CH:19]([CH2:20]3)[C:21]([CH3:22])([CH3:23])[CH3:24].[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH:55]([CH:56]([CH3:57])[C:58]([CH3:60])=O)[C:61]([CH3:63])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]3=[C:12]([N:13]2[C:58](=[C:56]([C:55](=[C:61]2[CH3:63])[C:53]([O:52][CH2:51][CH3:50])=[O:54])[CH3:57])[CH3:60])[S:14][C:15]4=[C:16]3[CH2:17][CH2:18][CH:19]([CH2:20]4)[C:21]([CH3:22])([CH3:23])[CH3:24]"
|
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!C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3<>C30H37NO4S/c1-9-35-29(33)25-17(2)18(3)31(19(25)4)28-26(27(32)20-10-13-22(34-8)14-11-20)23-15-12-21(30(5,6)7)16-24(23)36-28/h10-11,13-14,21H,9,12,15-16H2,1-8H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YENGKNWKJZXNQQ-UHFFFAOYSA-N--HAGHIQUQGIRNNY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RTTYOYFGOA-HAGHIQUQGI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IDOQRDYMYZOKKSYQJ-NUHFFFADPSCTJSA"
|
"E936548B44452A2A"
|
"COC1=CC=C(C=C1)C(=O)C2=C(N)SC3=C2CCC(C3)C(C)(C)C"
|
ENAMINE2019Q4
|
"EN300-11280"
|
"InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3"
|
"InChIKey=YENGKNWKJZXNQQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11280"
|
"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
| 533
|
"213F1CAAEEF9F56B_76ADE104677CF691_1031_UN"
|
"213F1CAAEEF9F56B"
|
"COC1=CC=C(C=C1)C(=O)C4=C([N]2C3=C(C(=C2C)C(OCC)=O)CCC3)SC5=C4CCC(C5)C(C)(C)C"
|
"C31H37NO4S"
| 519.6976
| 8
| 0
| 5
| 85.77
| 0.4839
| 833.5549
| 0.3432
| 0.3333
|
0 0
| 5
| 37
|
"1 0 1 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C31H37NO4S/c1-7-36-30(34)26-18(2)32(24-10-8-9-22(24)26)29-27(28(33)19-11-14-21(35-6)15-12-19)23-16-13-20(31(3,4)5)17-25(23)37-29/h11-12,14-15,20H,7-10,13,16-17H2,1-6H3"
|
"InChIKey=FQBUGUMJXWSAAN-UHFFFAOYSA-N"
|
"213F1CAAEEF9F56B"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.769
| null | 115
|
"ester 35 unfavorable_heavy_atom_count 80"
|
"69A7B0A3751E388D"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]2=[C:12]([NH2:13])[S:14][C:15]3=[C:16]2[CH2:17][CH2:18][CH:19]([CH2:20]3)[C:21]([CH3:22])([CH3:23])[CH3:24].[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH:55]([CH:56]4[CH2:57][CH2:58][CH2:59][C:60]4=O)[C:62]([CH3:64])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9](=[O:10])[C:11]4=[C:12]([N:13]2[C:60]3=[C:56]([C:55](=[C:62]2[CH3:64])[C:53]([O:52][CH2:51][CH3:50])=[O:54])[CH2:57][CH2:58][CH2:59]3)[S:14][C:15]5=[C:16]4[CH2:17][CH2:18][CH:19]([CH2:20]5)[C:21]([CH3:22])([CH3:23])[CH3:24]"
|
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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3<>C31H37NO4S/c1-7-36-30(34)26-18(2)32(24-10-8-9-22(24)26)29-27(28(33)19-11-14-21(35-6)15-12-19)23-16-13-20(31(3,4)5)17-25(23)37-29/h11-12,14-15,20H,7-10,13,16-17H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YENGKNWKJZXNQQ-UHFFFAOYSA-N--FQBUGUMJXWSAAN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QTBZSHKIQH-FQBUGUMJXW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PFPPDUIITRMEEDQMA-NUHFFFADPSCTJSA"
|
"E936548B44452A2A"
|
"COC1=CC=C(C=C1)C(=O)C2=C(N)SC3=C2CCC(C3)C(C)(C)C"
|
ENAMINE2019Q4
|
"EN300-11280"
|
"InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3"
|
"InChIKey=YENGKNWKJZXNQQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11280"
|
"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
| 534
|
"15A91293232A9C53_18247684F8952CC9_1031_UN"
|
"15A91293232A9C53"
|
"[N]2(C1=NN=NS1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C11H14N4O2S"
| 266.3172
| 4
| 0
| 6
| 98.14
| 0.4545
| 317.4183
| 0.7649
| 0
|
3 0
| 6
| 18
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C11H14N4O2S/c1-5-17-10(16)9-6(2)7(3)15(8(9)4)11-12-13-14-18-11/h5H2,1-4H3"
|
"InChIKey=CWEWIYBETNGPLN-UHFFFAOYSA-N"
|
"15A91293232A9C53"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.463
| null | 135
|
"plus 100 ester 35"
|
"66ECA7457D8028DD"
|
"[NH2:1][C:2]1=[N:3][N:4]=[N:5][S:6]1.[CH3:9][CH2:10][O:11][C:12](=[O:13])[CH:14]([CH:15]([CH3:16])[C:17]([CH3:19])=O)[C:20]([CH3:22])=O>>[N:1]2([C:2]1=[N:3][N:4]=[N:5][S:6]1)[C:17](=[C:15]([C:14](=[C:20]2[CH3:22])[C:12]([O:11][CH2:10][CH3:9])=[O:13])[CH3:16])[CH3:19]"
|
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!CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)<>C11H14N4O2S/c1-5-17-10(16)9-6(2)7(3)15(8(9)4)11-12-13-14-18-11/h5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NFSGFYBDMKUQJA-UHFFFAOYSA-N--CWEWIYBETNGPLN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RINWIQHRDW-CWEWIYBETN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ISBLJTNYPQCEAPZGW-NUHFFFADPSCTJSA"
|
"C1EB83C921D403EE"
|
"NC1=NN=NS1"
|
ENAMINE2019Q4
|
"EN300-11498"
|
"InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)"
|
"InChIKey=NFSGFYBDMKUQJA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11498"
|
"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
| 535
|
"5FA314BF7A40C9AF_5E70364602EDDF55_1031_UN"
|
"5FA314BF7A40C9AF"
|
"[N]2(C1=NN=NS1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C12H14N4O2S"
| 278.3282
| 4
| 0
| 6
| 98.14
| 0.5
| 356.6211
| 0.7722
| 0
|
3 0
| 6
| 19
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C12H14N4O2S/c1-3-18-11(17)10-7(2)16(12-13-14-15-19-12)9-6-4-5-8(9)10/h3-6H2,1-2H3"
|
"InChIKey=IUKINHMJICVDEB-UHFFFAOYSA-N"
|
"5FA314BF7A40C9AF"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.271
| null | 135
|
"plus 100 ester 35"
|
"C26C3E71ECD89817"
|
"[NH2:1][C:2]1=[N:3][N:4]=[N:5][S:6]1.[CH3:9][CH2:10][O:11][C:12](=[O:13])[CH:14]([CH:15]2[CH2:16][CH2:17][CH2:18][C:19]2=O)[C:21]([CH3:23])=O>>[N:1]2([C:2]1=[N:3][N:4]=[N:5][S:6]1)[C:19]3=[C:15]([C:14](=[C:21]2[CH3:23])[C:12]([O:11][CH2:10][CH3:9])=[O:13])[CH2:16][CH2:17][CH2:18]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!CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)<>C12H14N4O2S/c1-3-18-11(17)10-7(2)16(12-13-14-15-19-12)9-6-4-5-8(9)10/h3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NFSGFYBDMKUQJA-UHFFFAOYSA-N--IUKINHMJICVDEB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WLRKFWMWNL-IUKINHMJIC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QWIGZKAMBOSSOILET-NUHFFFADPSCTJSA"
|
"C1EB83C921D403EE"
|
"NC1=NN=NS1"
|
ENAMINE2019Q4
|
"EN300-11498"
|
"InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)"
|
"InChIKey=NFSGFYBDMKUQJA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11498"
|
"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
| 536
|
"C7959E7D88F7EA9D_AFB6443EC452AD70_1031_UN"
|
"C7959E7D88F7EA9D"
|
"[N]4(CC(C1=CC=CS1)C2=C[NH]C3=C2C=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C24H26N2O2S"
| 406.5416
| 7
| 1
| 3
| 75.26
| 0.2917
| 573.0839
| 0.5103
| 0.25
|
0 0
| 4
| 29
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C24H26N2O2S/c1-5-28-24(27)23-15(2)16(3)26(17(23)4)14-20(22-11-8-12-29-22)19-13-25-21-10-7-6-9-18(19)21/h6-13,20,25H,5,14H2,1-4H3"
|
"InChIKey=MVURAQXMLBNFJR-UHFFFAOYSA-N"
|
"C7959E7D88F7EA9D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.507
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"413AF18BAB7AF097"
|
"[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][CH:6]=[CH:7][S:8]1)[C:9]2=[CH:10][NH:11][C:13]3=[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18]3.[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>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][CH:6]=[CH:7][S:8]1)[C:9]2=[CH:10][NH:11][C:13]3=[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18]3)[C:40](=[C:38]([C:37](=[C:43]4[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
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!C14H14N2S/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13/h1-7,9,11,16H,8,15H2<>C24H26N2O2S/c1-5-28-24(27)23-15(2)16(3)26(17(23)4)14-20(22-11-8-12-29-22)19-13-25-21-10-7-6-9-18(19)21/h6-13,20,25H,5,14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QLJAEMUUZBSJJF-UHFFFAOYSA-N--MVURAQXMLBNFJR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XYRRJPRUFP-MVURAQXMLB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JEBGVWKERHHSPMROL-NUHFFFADPSCTJSA"
|
"7679B1731D138257"
|
"NCC(C1=CC=CS1)C2=C[NH]C3=C2C=CC=C3"
|
ENAMINE2019Q4
|
"EN300-07385"
|
"InChI=1S/C14H14N2S/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13/h1-7,9,11,16H,8,15H2"
|
"InChIKey=QLJAEMUUZBSJJF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07385"
|
"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
| 537
|
"549D5A40C84EF77F_E9E204FC3E2A5EEC_1031_UN"
|
"549D5A40C84EF77F"
|
"[N]4(CC(C1=CC=CS1)C2=C[NH]C3=C2C=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C25H26N2O2S"
| 418.5526
| 7
| 1
| 3
| 75.26
| 0.32
| 615.956
| 0.5035
| 0.25
|
0 0
| 4
| 30
|
"1 0 1 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C25H26N2O2S/c1-3-29-25(28)24-16(2)27(22-11-6-9-18(22)24)15-20(23-12-7-13-30-23)19-14-26-21-10-5-4-8-17(19)21/h4-5,7-8,10,12-14,20,26H,3,6,9,11,15H2,1-2H3"
|
"InChIKey=KDTOGYMNDIFWCM-UHFFFAOYSA-N"
|
"549D5A40C84EF77F"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.315
| null | 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"81B160FB5D6F6027"
|
"[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][CH:6]=[CH:7][S:8]1)[C:9]2=[CH:10][NH:11][C:13]3=[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18]3.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]4[CH2:39][CH2:40][CH2:41][C:42]4=O)[C:44]([CH3:46])=O>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][CH:6]=[CH:7][S:8]1)[C:9]2=[CH:10][NH:11][C:13]3=[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18]3)[C:42]5=[C:38]([C:37](=[C:44]4[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]5"
|
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!C14H14N2S/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13/h1-7,9,11,16H,8,15H2<>C25H26N2O2S/c1-3-29-25(28)24-16(2)27(22-11-6-9-18(22)24)15-20(23-12-7-13-30-23)19-14-26-21-10-5-4-8-17(19)21/h4-5,7-8,10,12-14,20,26H,3,6,9,11,15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QLJAEMUUZBSJJF-UHFFFAOYSA-N--KDTOGYMNDIFWCM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QLHMFOMMOS-KDTOGYMNDI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RIHMVAKNABLPDDBAQ-NUHFFFADPSCTJSA"
|
"7679B1731D138257"
|
"NCC(C1=CC=CS1)C2=C[NH]C3=C2C=CC=C3"
|
ENAMINE2019Q4
|
"EN300-07385"
|
"InChI=1S/C14H14N2S/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13/h1-7,9,11,16H,8,15H2"
|
"InChIKey=QLJAEMUUZBSJJF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07385"
|
"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
| 538
|
"9593A1A49493B1AD_AF5E107E2E341B0E_1031_UN"
|
"9593A1A49493B1AD"
|
"CC(C)C1=CC=C(C=C1)CC[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C21H29NO2"
| 327.4656
| 7
| 0
| 2
| 31.23
| 0.4762
| 400.6429
| 0.7058
| 0.5
|
0 0
| 2
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C21H29NO2/c1-7-24-21(23)20-15(4)16(5)22(17(20)6)13-12-18-8-10-19(11-9-18)14(2)3/h8-11,14H,7,12-13H2,1-6H3"
|
"InChIKey=SRZCYVSPSVRYSR-UHFFFAOYSA-N"
|
"9593A1A49493B1AD"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.289
| 4.826
| 35
|
"ester 35"
|
"08F2A66E0E26F0A8"
|
"[CH3:1][CH:2]([CH3:3])[C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][CH2:11][NH2:12].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][CH2:11][N:12]2[C:38](=[C:36]([C:35](=[C:41]2[CH3:43])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH3:37])[CH3:40]"
|
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!C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3<>C21H29NO2/c1-7-24-21(23)20-15(4)16(5)22(17(20)6)13-12-18-8-10-19(11-9-18)14(2)3/h8-11,14H,7,12-13H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZBLQKSNIFYXZTI-UHFFFAOYSA-N--SRZCYVSPSVRYSR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XLCMALBCAV-SRZCYVSPSV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XDEWSYWBAZZXQZHTR-NUHFFFADPSCTJSA"
|
"7691E533F7753429"
|
"CC(C)C1=CC=C(C=C1)CCN"
|
ENAMINE2019Q4
|
"EN300-10350"
|
"InChI=1S/C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3"
|
"InChIKey=ZBLQKSNIFYXZTI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10350"
|
"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
| 539
|
"5D37D1645DA0D65F_E90A50BCD44CE892_1031_UN"
|
"5D37D1645DA0D65F"
|
"CC(C)C1=CC=C(C=C1)CC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C22H29NO2"
| 339.4766
| 7
| 0
| 2
| 31.23
| 0.5
| 441.3082
| 0.7122
| 0.5
|
0 0
| 2
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H29NO2/c1-5-25-22(24)21-16(4)23(20-8-6-7-19(20)21)14-13-17-9-11-18(12-10-17)15(2)3/h9-12,15H,5-8,13-14H2,1-4H3"
|
"InChIKey=DHWRHTVYQMRVEJ-UHFFFAOYSA-N"
|
"5D37D1645DA0D65F"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.097
| 4.866
| 35
|
"ester 35"
|
"A6CBE4E8DE1A885A"
|
"[CH3:1][CH:2]([CH3:3])[C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][CH2:11][NH2:12].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]2[CH2:37][CH2:38][CH2:39][C:40]2=O)[C:42]([CH3:44])=O>>[CH3:1][CH:2]([CH3:3])[C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH2:10][CH2:11][N:12]2[C:40]3=[C:36]([C:35](=[C:42]2[CH3:44])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH2:37][CH2:38][CH2:39]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!C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3<>C22H29NO2/c1-5-25-22(24)21-16(4)23(20-8-6-7-19(20)21)14-13-17-9-11-18(12-10-17)15(2)3/h9-12,15H,5-8,13-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZBLQKSNIFYXZTI-UHFFFAOYSA-N--DHWRHTVYQMRVEJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XZPIVAYIJF-DHWRHTVYQM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LCNPKKAELVZGKAXUT-NUHFFFADPSCTJSA"
|
"7691E533F7753429"
|
"CC(C)C1=CC=C(C=C1)CCN"
|
ENAMINE2019Q4
|
"EN300-10350"
|
"InChI=1S/C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3"
|
"InChIKey=ZBLQKSNIFYXZTI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10350"
|
"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
| 540
|
"697FB105A6196625_E6DAD0C89378FE41_1031_UN"
|
"697FB105A6196625"
|
"COC1=C(C=CC=C1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)N(C)C"
|
"C21H30N2O3"
| 358.4796
| 8
| 0
| 4
| 43.7
| 0.4762
| 456.5371
| 0.712
| 0.5
|
1 0
| 4
| 26
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C21H30N2O3/c1-8-26-21(24)20-14(2)15(3)23(16(20)4)13-18(22(5)6)17-11-9-10-12-19(17)25-7/h9-12,18H,8,13H2,1-7H3"
|
"InChIKey=FVLKAPUQGLNSEG-UHFFFAOYSA-N"
|
"697FB105A6196625"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.597
| 3.547
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"684B6587BE946417"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]([CH3:13])[CH3:14].[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>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:41](=[C:39]([C:38](=[C:44]2[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43])[N:12]([CH3:13])[CH3:14]"
|
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!C11H18N2O/c1-13(2)10(8-12)9-6-4-5-7-11(9)14-3/h4-7,10H,8,12H2,1-3H3<>C21H30N2O3/c1-8-26-21(24)20-14(2)15(3)23(16(20)4)13-18(22(5)6)17-11-9-10-12-19(17)25-7/h9-12,18H,8,13H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZRTQZYSQNJLSRJ-UHFFFAOYSA-N--FVLKAPUQGLNSEG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HPTXQHCZQO-FVLKAPUQGL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PSSJSBVLRACWCVCQY-NUHFFFADPSCTJSA"
|
"3F1525854A39D166"
|
"COC1=C(C=CC=C1)C(CN)N(C)C"
|
ENAMINE2019Q4
|
"EN300-10351"
|
"InChI=1S/C11H18N2O/c1-13(2)10(8-12)9-6-4-5-7-11(9)14-3/h4-7,10H,8,12H2,1-3H3"
|
"InChIKey=ZRTQZYSQNJLSRJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10351"
|
"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
| 541
|
"0B05F5D89A2D538D_A08E900A69000DDD_1031_UN"
|
"0B05F5D89A2D538D"
|
"COC1=C(C=CC=C1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N(C)C"
|
"C22H30N2O3"
| 370.4906
| 8
| 0
| 4
| 43.7
| 0.5
| 497.9496
| 0.7028
| 0.5
|
1 0
| 4
| 27
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H30N2O3/c1-6-27-22(25)21-15(2)24(18-12-9-11-17(18)21)14-19(23(3)4)16-10-7-8-13-20(16)26-5/h7-8,10,13,19H,6,9,11-12,14H2,1-5H3"
|
"InChIKey=VMMRJHPOPSLDOQ-UHFFFAOYSA-N"
|
"0B05F5D89A2D538D"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.405
| 3.587
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"6D0AF776BAB5558D"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]([CH3:13])[CH3:14].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]2[CH2:40][CH2:41][CH2:42][C:43]2=O)[C:45]([CH3:47])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:43]3=[C:39]([C:38](=[C:45]2[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]3)[N:12]([CH3:13])[CH3:14]"
|
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!C11H18N2O/c1-13(2)10(8-12)9-6-4-5-7-11(9)14-3/h4-7,10H,8,12H2,1-3H3<>C22H30N2O3/c1-6-27-22(25)21-15(2)24(18-12-9-11-17(18)21)14-19(23(3)4)16-10-7-8-13-20(16)26-5/h7-8,10,13,19H,6,9,11-12,14H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZRTQZYSQNJLSRJ-UHFFFAOYSA-N--VMMRJHPOPSLDOQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AFUFMUILFN-VMMRJHPOPS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BNQXSXXDVRGCOPIMD-NUHFFFADPSCTJSA"
|
"3F1525854A39D166"
|
"COC1=C(C=CC=C1)C(CN)N(C)C"
|
ENAMINE2019Q4
|
"EN300-10351"
|
"InChI=1S/C11H18N2O/c1-13(2)10(8-12)9-6-4-5-7-11(9)14-3/h4-7,10H,8,12H2,1-3H3"
|
"InChIKey=ZRTQZYSQNJLSRJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10351"
|
"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
| 542
|
"50E788810A00911A_193BD9504C05EA59_1031_UN"
|
"50E788810A00911A"
|
"CN1CCN(CC1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=CS3"
|
"C21H31N3O2S"
| 389.5548
| 7
| 0
| 5
| 65.95
| 0.5714
| 497.8184
| 0.6546
| 0
|
2 0
| 5
| 27
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H31N3O2S/c1-6-26-21(25)20-15(2)16(3)24(17(20)4)14-18(19-8-7-13-27-19)23-11-9-22(5)10-12-23/h7-8,13,18H,6,9-12,14H2,1-5H3"
|
"InChIKey=QQWXBSMUTQHEHX-UHFFFAOYSA-N"
|
"50E788810A00911A"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.387
| null | 98
|
"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"71E990A4B00990D9"
|
"[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][NH2:10])[C:11]2=[CH:12][CH:13]=[CH:14][S:15]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>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][N:10]2[C:43](=[C:41]([C:40](=[C:46]2[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45])[C:11]3=[CH:12][CH:13]=[CH:14][S:15]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!C11H19N3S/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11/h2-3,8,10H,4-7,9,12H2,1H3<>C21H31N3O2S/c1-6-26-21(25)20-15(2)16(3)24(17(20)4)14-18(19-8-7-13-27-19)23-11-9-22(5)10-12-23/h7-8,13,18H,6,9-12,14H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QHKYTFGXTUYNGA-UHFFFAOYSA-N--QQWXBSMUTQHEHX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KXPPULINDC-QQWXBSMUTQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GCNRGOSWSHWCLVBAF-NUHFFFADPSCTJSA"
|
"C0F42C1D9544C57E"
|
"CN1CCN(CC1)C(CN)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-10759"
|
"InChI=1S/C11H19N3S/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11/h2-3,8,10H,4-7,9,12H2,1H3"
|
"InChIKey=QHKYTFGXTUYNGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10759"
|
"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
| 543
|
"04A66C9089BD207D_5F6F9992B67D19C5_1031_UN"
|
"04A66C9089BD207D"
|
"CN1CCN(CC1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=CS4"
|
"C22H31N3O2S"
| 401.5658
| 7
| 0
| 5
| 65.95
| 0.5909
| 539.8749
| 0.6408
| 0
|
2 0
| 5
| 28
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C22H31N3O2S/c1-4-27-22(26)21-16(2)25(18-8-5-7-17(18)21)15-19(20-9-6-14-28-20)24-12-10-23(3)11-13-24/h6,9,14,19H,4-5,7-8,10-13,15H2,1-3H3"
|
"InChIKey=KOSNRYIIRZWEKB-UHFFFAOYSA-N"
|
"04A66C9089BD207D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.195
| null | 105
|
"plus 50 ester 35 unfavorable_heavy_atom_count 20"
|
"AC4681674A0EB27F"
|
"[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][NH2:10])[C:11]2=[CH:12][CH:13]=[CH:14][S:15]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>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7]1)[CH:8]([CH2:9][N:10]2[C:45]3=[C:41]([C:40](=[C:47]2[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]3)[C:11]4=[CH:12][CH:13]=[CH:14][S:15]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!C11H19N3S/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11/h2-3,8,10H,4-7,9,12H2,1H3<>C22H31N3O2S/c1-4-27-22(26)21-16(2)25(18-8-5-7-17(18)21)15-19(20-9-6-14-28-20)24-12-10-23(3)11-13-24/h6,9,14,19H,4-5,7-8,10-13,15H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QHKYTFGXTUYNGA-UHFFFAOYSA-N--KOSNRYIIRZWEKB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AGPWNYXBCF-KOSNRYIIRZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QFYZBAPICHVMAQFYK-NUHFFFADPSCTJSA"
|
"C0F42C1D9544C57E"
|
"CN1CCN(CC1)C(CN)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-10759"
|
"InChI=1S/C11H19N3S/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11/h2-3,8,10H,4-7,9,12H2,1H3"
|
"InChIKey=QHKYTFGXTUYNGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10759"
|
"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
| 544
|
"802B2B6ED36E782F_265A07CE58515A00_1031_UN"
|
"802B2B6ED36E782F"
|
"CCN(CC)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C2=CC=CC=C2"
|
"C22H32N2O2"
| 356.507
| 9
| 0
| 3
| 34.47
| 0.5
| 431.8582
| 0.6591
| 0.5
|
1 0
| 3
| 26
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C22H32N2O2/c1-7-23(8-2)20(19-13-11-10-12-14-19)15-24-17(5)16(4)21(18(24)6)22(25)26-9-3/h10-14,20H,7-9,15H2,1-6H3"
|
"InChIKey=LXMOCVNSFXBCMO-UHFFFAOYSA-N"
|
"802B2B6ED36E782F"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.528
| 4.41
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"4C18A227FD1B54BC"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[C:9]1=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]1.[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>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:43](=[C:41]([C:40](=[C:46]1[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45])[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]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!C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3<>C22H32N2O2/c1-7-23(8-2)20(19-13-11-10-12-14-19)15-24-17(5)16(4)21(18(24)6)22(25)26-9-3/h10-14,20H,7-9,15H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZXCVEIVPQIPKIO-UHFFFAOYSA-N--LXMOCVNSFXBCMO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BVAJZFUXVR-LXMOCVNSFX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RPNPZZHOHHNYKCFPF-NUHFFFADPSCTJSA"
|
"FF95F28381107527"
|
"CCN(CC)C(CN)C1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-10761"
|
"InChI=1S/C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3"
|
"InChIKey=ZXCVEIVPQIPKIO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10761"
|
"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
| 545
|
"D411B711D2930E85_600E470CA229A99C_1031_UN"
|
"D411B711D2930E85"
|
"CCN(CC)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3=CC=CC=C3"
|
"C23H32N2O2"
| 368.518
| 9
| 0
| 3
| 34.47
| 0.5217
| 472.9988
| 0.6552
| 0.5
|
1 0
| 3
| 27
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N2O2/c1-5-24(6-2)21(18-12-9-8-10-13-18)16-25-17(4)22(23(26)27-7-3)19-14-11-15-20(19)25/h8-10,12-13,21H,5-7,11,14-16H2,1-4H3"
|
"InChIKey=ZDXIJWRPBISGMS-UHFFFAOYSA-N"
|
"D411B711D2930E85"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.336
| 4.45
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"905A525E0E1F692E"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][NH2:8])[C:9]1=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]1.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]2[CH2:42][CH2:43][CH2:44][C:45]2=O)[C:47]([CH3:49])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH:6]([CH2:7][N:8]1[C:45]2=[C:41]([C:40](=[C:47]1[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]2)[C:9]3=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]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!C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3<>C23H32N2O2/c1-5-24(6-2)21(18-12-9-8-10-13-18)16-25-17(4)22(23(26)27-7-3)19-14-11-15-20(19)25/h8-10,12-13,21H,5-7,11,14-16H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZXCVEIVPQIPKIO-UHFFFAOYSA-N--ZDXIJWRPBISGMS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NXSVXOWNEG-ZDXIJWRPBI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OHGXGTUEYODVKTKIN-NUHFFFADPSCTJSA"
|
"FF95F28381107527"
|
"CCN(CC)C(CN)C1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-10761"
|
"InChI=1S/C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3"
|
"InChIKey=ZXCVEIVPQIPKIO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10761"
|
"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
| 546
|
"4C6FF332CCDF3023_111BF8C9444F1EC9_1031_UN"
|
"4C6FF332CCDF3023"
|
"[N]3(CC(N1CCCC1)C2=CC=CS2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H28N2O2S"
| 360.5134
| 7
| 0
| 4
| 62.71
| 0.55
| 454.9771
| 0.6821
| 0
|
1 0
| 4
| 25
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H28N2O2S/c1-5-24-20(23)19-14(2)15(3)22(16(19)4)13-17(18-9-8-12-25-18)21-10-6-7-11-21/h8-9,12,17H,5-7,10-11,13H2,1-4H3"
|
"InChIKey=ICUOFALWKIQUSA-UHFFFAOYSA-N"
|
"4C6FF332CCDF3023"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.25
| null | 35
|
"ester 35"
|
"13883D59BBE2FD1C"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[C:38](=[C:36]([C:35](=[C:41]3[CH3:43])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH3:37])[CH3:40]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16N2S/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H28N2O2S/c1-5-24-20(23)19-14(2)15(3)22(16(19)4)13-17(18-9-8-12-25-18)21-10-6-7-11-21/h8-9,12,17H,5-7,10-11,13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HZLMJMYZCMEADV-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--ICUOFALWKIQUSA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SMSIPTRZCA-ICUOFALWKI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XGOMGVCEHJVKDLIUC-NUHFFFADPSCTJSA"
|
"C8D40D849D0E31EE"
|
"NCC(N1CCCC1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-10763"
|
"InChI=1S/C10H16N2S/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2"
|
"InChIKey=HZLMJMYZCMEADV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10763"
|
"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
| 547
|
"772F5085DFEC06A1_574FB80BBE37ED55_1031_UN"
|
"772F5085DFEC06A1"
|
"[N]3(CC(N1CCCC1)C2=CC=CS2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H28N2O2S"
| 372.5244
| 7
| 0
| 4
| 62.71
| 0.5714
| 496.4027
| 0.6721
| 0
|
1 0
| 4
| 26
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H28N2O2S/c1-3-25-21(24)20-15(2)23(17-9-6-8-16(17)20)14-18(19-10-7-13-26-19)22-11-4-5-12-22/h7,10,13,18H,3-6,8-9,11-12,14H2,1-2H3"
|
"InChIKey=NSGYHOOEBQETSY-UHFFFAOYSA-N"
|
"772F5085DFEC06A1"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.058
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"7222320003DFC02F"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]3[CH2:37][CH2:38][CH2:39][C:40]3=O)[C:42]([CH3:44])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[C:40]4=[C:36]([C:35](=[C:42]3[CH3:44])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH2:37][CH2:38][CH2:39]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16N2S/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H28N2O2S/c1-3-25-21(24)20-15(2)23(17-9-6-8-16(17)20)14-18(19-10-7-13-26-19)22-11-4-5-12-22/h7,10,13,18H,3-6,8-9,11-12,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HZLMJMYZCMEADV-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--NSGYHOOEBQETSY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WMURQECLBA-NSGYHOOEBQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZBGWHLXRSLGTSPDFL-NUHFFFADPSCTJSA"
|
"C8D40D849D0E31EE"
|
"NCC(N1CCCC1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-10763"
|
"InChI=1S/C10H16N2S/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2"
|
"InChIKey=HZLMJMYZCMEADV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10763"
|
"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
| 548
|
"9ECEE6724A9F9301_4D38B6F699C2CE91_1031_UN"
|
"9ECEE6724A9F9301"
|
"[N]2(CC1=C(C=CC=C1)C(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H20F3NO2"
| 339.3567
| 5
| 0
| 5
| 31.23
| 0.3889
| 440.47
| 0.7943
| 0.5
|
0 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H20F3NO2/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-8-6-7-9-15(14)18(19,20)21/h6-9H,5,10H2,1-4H3"
|
"InChIKey=OHITXLQGMVPEJP-UHFFFAOYSA-N"
|
"9ECEE6724A9F9301"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.651
| 4.593
| 35
|
"ester 35"
|
"E14AF42419FBD126"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]([F:10])([F:11])[F:12].[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]2([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]([F:10])([F:11])[F:12])[C:29](=[C:27]([C:26](=[C:32]2[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
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!C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2<>C18H20F3NO2/c1-5-24-17(23)16-11(2)12(3)22(13(16)4)10-14-8-6-7-9-15(14)18(19,20)21/h6-9H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZSKQIFWUTUZAGF-UHFFFAOYSA-N--OHITXLQGMVPEJP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XZNXABFAKS-OHITXLQGMV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YWHBBCVCSDQOMYAXX-NUHFFFADPSCTJSA"
|
"94F743BB4083E1B6"
|
"NCC1=C(C=CC=C1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-34311"
|
"InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2"
|
"InChIKey=ZSKQIFWUTUZAGF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34311"
|
"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
| 549
|
"D6D035364EA8DFA6_0B6CF63463BA3D0D_1031_UN"
|
"D6D035364EA8DFA6"
|
"[N]2(CC1=C(C=CC=C1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H20F3NO2"
| 351.3677
| 5
| 0
| 5
| 31.23
| 0.4211
| 481.7799
| 0.7937
| 0.5
|
0 0
| 5
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H20F3NO2/c1-3-25-18(24)17-12(2)23(16-10-6-8-14(16)17)11-13-7-4-5-9-15(13)19(20,21)22/h4-5,7,9H,3,6,8,10-11H2,1-2H3"
|
"InChIKey=NRSRIMRWUHXIIW-UHFFFAOYSA-N"
|
"D6D035364EA8DFA6"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.459
| 4.633
| 35
|
"ester 35"
|
"4D9938B1FDD70483"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]([F:10])([F:11])[F:12].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]2[CH2:28][CH2:29][CH2:30][C:31]2=O)[C:33]([CH3:35])=O>>[N:1]2([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[C:9]([F:10])([F:11])[F:12])[C:31]3=[C:27]([C:26](=[C:33]2[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]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!C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2<>C19H20F3NO2/c1-3-25-18(24)17-12(2)23(16-10-6-8-14(16)17)11-13-7-4-5-9-15(13)19(20,21)22/h4-5,7,9H,3,6,8,10-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZSKQIFWUTUZAGF-UHFFFAOYSA-N--NRSRIMRWUHXIIW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LZMGIVXGIR-NRSRIMRWUH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HUJMQPBAEQCHIRLKM-NUHFFFADPSCTJSA"
|
"94F743BB4083E1B6"
|
"NCC1=C(C=CC=C1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-34311"
|
"InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2"
|
"InChIKey=ZSKQIFWUTUZAGF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34311"
|
"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
| 550
|
"DC16F2C0869446D5_F6DFEB82ED2FA1EA_1031_UN"
|
"DC16F2C0869446D5"
|
"COC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=C(C=C3)F"
|
"C22H22FNO4S"
| 415.4785
| 7
| 0
| 6
| 85.77
| 0.2727
| 597.3613
| 0.5325
| 0.3333
|
0 0
| 6
| 29
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H22FNO4S/c1-6-28-22(26)18-12(2)13(3)24(14(18)4)20-19(21(25)27-5)17(11-29-20)15-7-9-16(23)10-8-15/h7-11H,6H2,1-5H3"
|
"InChIKey=YJRIQTRQVBKRFW-UHFFFAOYSA-N"
|
"DC16F2C0869446D5"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.884
| null | 97
|
"ester 70 unfavorable_heavy_atom_count 26.6667"
|
"9DE41C07C00E5882"
|
"[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]=[C:14]([CH:15]=[CH:16]2)[F:17].[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>>[CH3:1][O:2][C:3](=[O:4])[C:5]2=[C:6]([N:7]1[C:36](=[C:34]([C:33](=[C:39]1[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38])[S:8][CH:9]=[C:10]2[C:11]3=[CH:12][CH:13]=[C:14]([CH:15]=[CH:16]3)[F:17]"
|
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!C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3<>C22H22FNO4S/c1-6-28-22(26)18-12(2)13(3)24(14(18)4)20-19(21(25)27-5)17(11-29-20)15-7-9-16(23)10-8-15/h7-11H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DZCBSOKWTGUFCJ-UHFFFAOYSA-N--YJRIQTRQVBKRFW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PFGMOVHBWV-YJRIQTRQVB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FRSTWEZZVFRKIGIOK-NUHFFFADPSCTJSA"
|
"2F101ECF346E8ECD"
|
"COC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-08786"
|
"InChI=1S/C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3"
|
"InChIKey=DZCBSOKWTGUFCJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08786"
|
"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
| 551
|
"77E8032AE9D9AC1B_B08BAB4017575276_1031_UN"
|
"77E8032AE9D9AC1B"
|
"COC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=C(C=C4)F"
|
"C23H22FNO4S"
| 427.4895
| 7
| 0
| 6
| 85.77
| 0.3043
| 640.6926
| 0.5272
| 0.3333
|
0 0
| 6
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H22FNO4S/c1-4-29-23(27)19-13(2)25(18-7-5-6-16(18)19)21-20(22(26)28-3)17(12-30-21)14-8-10-15(24)11-9-14/h8-12H,4-7H2,1-3H3"
|
"InChIKey=WQUCUKYYBOFESR-UHFFFAOYSA-N"
|
"77E8032AE9D9AC1B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.692
| null | 103
|
"ester 70 unfavorable_heavy_atom_count 33.3333"
|
"BEB75A2B89C81480"
|
"[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]=[C:14]([CH:15]=[CH:16]2)[F:17].[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>>[CH3:1][O:2][C:3](=[O:4])[C:5]3=[C:6]([N:7]1[C:38]2=[C:34]([C:33](=[C:40]1[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]2)[S:8][CH:9]=[C:10]3[C:11]4=[CH:12][CH:13]=[C:14]([CH:15]=[CH:16]4)[F:17]"
|
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/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3<>C23H22FNO4S/c1-4-29-23(27)19-13(2)25(18-7-5-6-16(18)19)21-20(22(26)28-3)17(12-30-21)14-8-10-15(24)11-9-14/h8-12H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DZCBSOKWTGUFCJ-UHFFFAOYSA-N--WQUCUKYYBOFESR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MKQUJGZQZO-WQUCUKYYBO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OVFSDBBYALUKEVHOQ-NUHFFFADPSCTJSA"
|
"2F101ECF346E8ECD"
|
"COC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-08786"
|
"InChI=1S/C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3"
|
"InChIKey=DZCBSOKWTGUFCJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08786"
|
"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
| 552
|
"259818EA7673F068_0319D21D7214BD63_1031_UN"
|
"259818EA7673F068"
|
"COC1=C(C=CC(=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)OC(F)F"
|
"C19H23F2NO4"
| 367.3918
| 8
| 0
| 6
| 49.69
| 0.4211
| 464.8201
| 0.6987
| 0.5
|
0 0
| 6
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H23F2NO4/c1-6-25-18(23)17-11(2)12(3)22(13(17)4)10-14-7-8-15(26-19(20)21)16(9-14)24-5/h7-9,19H,6,10H2,1-5H3"
|
"InChIKey=RWABKXJGUVHQBF-UHFFFAOYSA-N"
|
"259818EA7673F068"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.002
| 4.225
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"9053C7933DE6BB65"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][NH2:10])[O:11][CH:12]([F:13])[F:14].[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>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][N:10]2[C:34](=[C:32]([C:31](=[C:37]2[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36])[O:11][CH:12]([F:13])[F:14]"
|
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!C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3<>C19H23F2NO4/c1-6-25-18(23)17-11(2)12(3)22(13(17)4)10-14-7-8-15(26-19(20)21)16(9-14)24-5/h7-9,19H,6,10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZWAKVWRYSDUYIZ-UHFFFAOYSA-N--RWABKXJGUVHQBF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PEYPBLREJK-RWABKXJGUV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GDXHNUIJUSVYGYFRS-NUHFFFADPSCTJSA"
|
"DAD62750AB559244"
|
"COC1=C(C=CC(=C1)CN)OC(F)F"
|
ENAMINE2019Q4
|
"EN300-13779"
|
"InChI=1S/C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3"
|
"InChIKey=ZWAKVWRYSDUYIZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13779"
|
"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
| 553
|
"5EACE87EFEE2228E_454D92DF886C4EFF_1031_UN"
|
"5EACE87EFEE2228E"
|
"COC1=C(C=CC(=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)OC(F)F"
|
"C20H23F2NO4"
| 379.4028
| 8
| 0
| 6
| 49.69
| 0.45
| 506.3734
| 0.69
| 0.5
|
0 0
| 6
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H23F2NO4/c1-4-26-19(24)18-12(2)23(15-7-5-6-14(15)18)11-13-8-9-16(27-20(21)22)17(10-13)25-3/h8-10,20H,4-7,11H2,1-3H3"
|
"InChIKey=FNPGZUPSRULMKN-UHFFFAOYSA-N"
|
"5EACE87EFEE2228E"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.81
| 4.265
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"F0288444EB5017C7"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][NH2:10])[O:11][CH:12]([F:13])[F:14].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]2[CH2:33][CH2:34][CH2:35][C:36]2=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][C:7](=[CH:8]1)[CH2:9][N:10]2[C:36]3=[C:32]([C:31](=[C:38]2[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]3)[O:11][CH:12]([F:13])[F:14]"
|
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!C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3<>C20H23F2NO4/c1-4-26-19(24)18-12(2)23(15-7-5-6-14(15)18)11-13-8-9-16(27-20(21)22)17(10-13)25-3/h8-10,20H,4-7,11H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZWAKVWRYSDUYIZ-UHFFFAOYSA-N--FNPGZUPSRULMKN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VGPRSMWCYW-FNPGZUPSRU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MCQMHFPAVVJKIUJIA-NUHFFFADPSCTJSA"
|
"DAD62750AB559244"
|
"COC1=C(C=CC(=C1)CN)OC(F)F"
|
ENAMINE2019Q4
|
"EN300-13779"
|
"InChI=1S/C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3"
|
"InChIKey=ZWAKVWRYSDUYIZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13779"
|
"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
| 554
|
"E58490B65B2F2116_3C826215B67457DE_1031_UN"
|
"E58490B65B2F2116"
|
"CCC(C)[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H25N3O2"
| 303.4034
| 6
| 0
| 3
| 49.05
| 0.5294
| 390.1003
| 0.801
| 0
|
1 0
| 3
| 22
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H25N3O2/c1-7-11(3)20-15(9-10-18-20)19-13(5)12(4)16(14(19)6)17(21)22-8-2/h9-11H,7-8H2,1-6H3"
|
"InChIKey=HYOCQSUIQIHGJW-UHFFFAOYSA-N"
|
"E58490B65B2F2116"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.89
| 4.134
| 35
|
"ester 35"
|
"EF1686F200542BE6"
|
"[CH3:1][CH2:2][CH:3]([CH3:4])[N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[NH2:10].[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][CH2:2][CH:3]([CH3:4])[N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[N:10]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]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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!C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3<>C17H25N3O2/c1-7-11(3)20-15(9-10-18-20)19-13(5)12(4)16(14(19)6)17(21)22-8-2/h9-11H,7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KVXMAIZWDSEADI-UHFFFAOYSA-N--HYOCQSUIQIHGJW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YIIBEAPQLV-HYOCQSUIQI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CYCATEOHYMSOTCXRV-NUHFFFADPSCTJSA"
|
"E54D97586F3578F9"
|
"CCC(C)[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-10341"
|
"InChI=1S/C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3"
|
"InChIKey=KVXMAIZWDSEADI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10341"
|
"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
| 555
|
"6758D675DC9484DB_7AD622D74C0CA442_1031_UN"
|
"6758D675DC9484DB"
|
"CCC(C)[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H25N3O2"
| 315.4144
| 6
| 0
| 3
| 49.05
| 0.5556
| 430.4898
| 0.8031
| 0
|
1 0
| 3
| 23
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2/c1-5-12(3)21-16(10-11-19-21)20-13(4)17(18(22)23-6-2)14-8-7-9-15(14)20/h10-12H,5-9H2,1-4H3"
|
"InChIKey=KBQBJZPXXYWGOE-UHFFFAOYSA-N"
|
"6758D675DC9484DB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.698
| 4.174
| 35
|
"ester 35"
|
"68CF1C79EA4B5BE9"
|
"[CH3:1][CH2:2][CH:3]([CH3:4])[N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[NH2:10].[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>>[CH3:1][CH2:2][CH:3]([CH3:4])[N:5]1[N:6]=[CH:7][CH:8]=[C:9]1[N:10]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"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {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!C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3<>C18H25N3O2/c1-5-12(3)21-16(10-11-19-21)20-13(4)17(18(22)23-6-2)14-8-7-9-15(14)20/h10-12H,5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KVXMAIZWDSEADI-UHFFFAOYSA-N--KBQBJZPXXYWGOE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZGAZNCKPZI-KBQBJZPXXY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NDOXEJJNFWGRKOGCR-NUHFFFADPSCTJSA"
|
"E54D97586F3578F9"
|
"CCC(C)[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-10341"
|
"InChI=1S/C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3"
|
"InChIKey=KVXMAIZWDSEADI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10341"
|
"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
| 556
|
"349C0EC4058C2C43_F853F1156B19095E_1031_UN"
|
"349C0EC4058C2C43"
|
"[N]3(C1=CC=N[N]1CC2=CN=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H22N4O2"
| 338.4084
| 6
| 0
| 4
| 61.94
| 0.3158
| 460.705
| 0.7165
| 0
|
2 0
| 4
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H22N4O2/c1-5-25-19(24)18-13(2)14(3)23(15(18)4)17-8-10-21-22(17)12-16-7-6-9-20-11-16/h6-11H,5,12H2,1-4H3"
|
"InChIKey=VTGDGCPMAQZHBC-UHFFFAOYSA-N"
|
"349C0EC4058C2C43"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.107
| 3.187
| 85
|
"plus 50 ester 35"
|
"22D7D93AC002A3B0"
|
"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[CH:13]2.[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]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[CH:13]2)[C:32](=[C:30]([C:29](=[C:35]3[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!C9H10N4/c10-9-3-5-12-13(9)7-8-2-1-4-11-6-8/h1-6H,7,10H2<>C19H22N4O2/c1-5-25-19(24)18-13(2)14(3)23(15(18)4)17-8-10-21-22(17)12-16-7-6-9-20-11-16/h6-11H,5,12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PXWHIPMNNBFUIO-UHFFFAOYSA-N--VTGDGCPMAQZHBC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KASXBYODDV-VTGDGCPMAQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GUEYLDLEFVJZGZXFI-NUHFFFADPSCTJSA"
|
"219C0458B2582679"
|
"NC1=CC=N[N]1CC2=CN=CC=C2"
|
ENAMINE2019Q4
|
"EN300-11426"
|
"InChI=1S/C9H10N4/c10-9-3-5-12-13(9)7-8-2-1-4-11-6-8/h1-6H,7,10H2"
|
"InChIKey=PXWHIPMNNBFUIO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11426"
|
"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
| 557
|
"8C3831DF92B7B085_BE07B1D79161FAC2_1031_UN"
|
"8C3831DF92B7B085"
|
"[N]3(C1=CC=N[N]1CC2=CN=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H22N4O2"
| 350.4194
| 6
| 0
| 4
| 61.94
| 0.35
| 502.2029
| 0.7092
| 0
|
2 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H22N4O2/c1-3-26-20(25)19-14(2)24(17-8-4-7-16(17)19)18-9-11-22-23(18)13-15-6-5-10-21-12-15/h5-6,9-12H,3-4,7-8,13H2,1-2H3"
|
"InChIKey=FJGAKIBYTWLNRB-UHFFFAOYSA-N"
|
"8C3831DF92B7B085"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 2.915
| 3.227
| 92
|
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"4CEFA4D1681D3790"
|
"[NH2:1][C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[CH:13]2.[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>>[N:1]3([C:2]1=[CH:3][CH:4]=[N:5][N:6]1[CH2:7][C:8]2=[CH:9][N:10]=[CH:11][CH:12]=[CH:13]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]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!C9H10N4/c10-9-3-5-12-13(9)7-8-2-1-4-11-6-8/h1-6H,7,10H2<>C20H22N4O2/c1-3-26-20(25)19-14(2)24(17-8-4-7-16(17)19)18-9-11-22-23(18)13-15-6-5-10-21-12-15/h5-6,9-12H,3-4,7-8,13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PXWHIPMNNBFUIO-UHFFFAOYSA-N--FJGAKIBYTWLNRB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SUDOCIDOPZ-FJGAKIBYTW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RUXPWYMBGLGBMWCIL-NUHFFFADPSCTJSA"
|
"219C0458B2582679"
|
"NC1=CC=N[N]1CC2=CN=CC=C2"
|
ENAMINE2019Q4
|
"EN300-11426"
|
"InChI=1S/C9H10N4/c10-9-3-5-12-13(9)7-8-2-1-4-11-6-8/h1-6H,7,10H2"
|
"InChIKey=PXWHIPMNNBFUIO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11426"
|
"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
| 558
|
"76CB1EC4817597CA_23D8F897A2186F64_1031_UN"
|
"76CB1EC4817597CA"
|
"[N]2(CCCN1CCCCCC1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H32N2O2"
| 320.474
| 7
| 0
| 3
| 34.47
| 0.7368
| 366.3811
| 0.7629
| 0
|
1 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C19H32N2O2/c1-5-23-19(22)18-15(2)16(3)21(17(18)4)14-10-13-20-11-8-6-7-9-12-20/h5-14H2,1-4H3"
|
"InChIKey=KSEAOQNIVSXGAK-UHFFFAOYSA-N"
|
"76CB1EC4817597CA"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.449
| 3.598
| 35
|
"ester 35"
|
"9C9D8A3D41E681E3"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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>>[N:1]2([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1)[C:40](=[C:38]([C:37](=[C:43]2[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
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!C9H20N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-10H2<>C19H32N2O2/c1-5-23-19(22)18-15(2)16(3)21(17(18)4)14-10-13-20-11-8-6-7-9-12-20/h5-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FXTRRLIESPAUHT-UHFFFAOYSA-N--KSEAOQNIVSXGAK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LSWNWBANNF-KSEAOQNIVS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GWBGEMNSJYMSPWLOX-NUHFFFADPSCTJSA"
|
"FA170DDA7B594043"
|
"NCCCN1CCCCCC1"
|
ENAMINE2019Q4
|
"EN300-10717"
|
"InChI=1S/C9H20N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-10H2"
|
"InChIKey=FXTRRLIESPAUHT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10717"
|
"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
| 559
|
"3A6A0FECAAC9BB52_658CB85558609CF8_1031_UN"
|
"3A6A0FECAAC9BB52"
|
"[N]2(CCCN1CCCCCC1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H32N2O2"
| 332.485
| 7
| 0
| 3
| 34.47
| 0.75
| 406.443
| 0.7594
| 0
|
1 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C20H32N2O2/c1-3-24-20(23)19-16(2)22(18-11-8-10-17(18)19)15-9-14-21-12-6-4-5-7-13-21/h3-15H2,1-2H3"
|
"InChIKey=AKZYZYHHMQMBPW-UHFFFAOYSA-N"
|
"3A6A0FECAAC9BB52"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.257
| 3.638
| 35
|
"ester 35"
|
"22B14F181BE7D4BA"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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>>[N:1]2([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1)[C:42]3=[C:38]([C:37](=[C:44]2[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]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!C9H20N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-10H2<>C20H32N2O2/c1-3-24-20(23)19-16(2)22(18-11-8-10-17(18)19)15-9-14-21-12-6-4-5-7-13-21/h3-15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FXTRRLIESPAUHT-UHFFFAOYSA-N--AKZYZYHHMQMBPW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MVOSZTPLJQ-AKZYZYHHMQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NEDXEIBDFCUSLLIJJ-NUHFFFADPSCTJSA"
|
"FA170DDA7B594043"
|
"NCCCN1CCCCCC1"
|
ENAMINE2019Q4
|
"EN300-10717"
|
"InChI=1S/C9H20N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-10H2"
|
"InChIKey=FXTRRLIESPAUHT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10717"
|
"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
| 560
|
"E896F02F0979284C_0DAF668A5517C7C0_1031_UN"
|
"E896F02F0979284C"
|
"CN(C)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C2=C(C=CC=C2)Cl"
|
"C20H27ClN2O2"
| 362.8985
| 7
| 0
| 3
| 34.47
| 0.45
| 445.4121
| 0.73
| 0.5
|
1 0
| 3
| 25
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H27ClN2O2/c1-7-25-20(24)19-13(2)14(3)23(15(19)4)12-18(22(5)6)16-10-8-9-11-17(16)21/h8-11,18H,7,12H2,1-6H3"
|
"InChIKey=NOGFCRYTOPHNRX-UHFFFAOYSA-N"
|
"E896F02F0979284C"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.304
| 4.203
| 35
|
"ester 35"
|
"B9050DA88FCB2EB2"
|
"[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[Cl:13].[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][N:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:37](=[C:35]([C:34](=[C:40]1[CH3:42])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH3:36])[CH3:39])[C:7]2=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]2)[Cl:13]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H27ClN2O2/c1-7-25-20(24)19-13(2)14(3)23(15(19)4)12-18(22(5)6)16-10-8-9-11-17(16)21/h8-11,18H,7,12H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-JXJCCQYPULQIKT-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--NOGFCRYTOPHNRX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CFAPQFQPYV-NOGFCRYTOP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KQWWSEQTQZJHNNHER-NUHFFFADPSCTJSA"
|
"D46093C78C56E8E7"
|
"CN(C)C(CN)C1=C(C=CC=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-11267"
|
"InChI=1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3"
|
"InChIKey=JXJCCQYPULQIKT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11267"
|
"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
| 561
|
"2857F7034CC07848_4BFB2648AF6F345C_1031_UN"
|
"2857F7034CC07848"
|
"CN(C)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3=C(C=CC=C3)Cl"
|
"C21H27ClN2O2"
| 374.9095
| 7
| 0
| 3
| 34.47
| 0.4762
| 486.6315
| 0.7233
| 0.5
|
1 0
| 3
| 26
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H27ClN2O2/c1-5-26-21(25)20-14(2)24(18-12-8-10-16(18)20)13-19(23(3)4)15-9-6-7-11-17(15)22/h6-7,9,11,19H,5,8,10,12-13H2,1-4H3"
|
"InChIKey=AHAYRDSLLYQERU-UHFFFAOYSA-N"
|
"2857F7034CC07848"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.112
| 4.243
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"36A9909C6DDF899A"
|
"[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[C:7]1=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]1)[Cl:13].[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][N:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:39]2=[C:35]([C:34](=[C:41]1[CH3:43])[C:32]([O:31][CH2:30][CH3:29])=[O:33])[CH2:36][CH2:37][CH2:38]2)[C:7]3=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]3)[Cl:13]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27ClN2O2/c1-5-26-21(25)20-14(2)24(18-12-8-10-16(18)20)13-19(23(3)4)15-9-6-7-11-17(15)22/h6-7,9,11,19H,5,8,10,12-13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-JXJCCQYPULQIKT-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--AHAYRDSLLYQERU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YBEOIUGVTG-AHAYRDSLLY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MAWLHRXUAGQYBXWAM-NUHFFFADPSCTJSA"
|
"D46093C78C56E8E7"
|
"CN(C)C(CN)C1=C(C=CC=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-11267"
|
"InChI=1S/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3"
|
"InChIKey=JXJCCQYPULQIKT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11267"
|
"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
| 562
|
"9E965CF647620304_E52C1882341EE453_1031_UN"
|
"9E965CF647620304"
|
"[N]3(CC1=NN=C2CCCCC[N]12)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H26N4O2"
| 330.429
| 5
| 0
| 4
| 61.94
| 0.6111
| 446.7347
| 0.8211
| 0
|
2 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H26N4O2/c1-5-24-18(23)17-12(2)13(3)22(14(17)4)11-16-20-19-15-9-7-6-8-10-21(15)16/h5-11H2,1-4H3"
|
"InChIKey=KZJGVVNTWRUIDF-UHFFFAOYSA-N"
|
"9E965CF647620304"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.997
| 3.37
| 185
|
"plus 50 hydrazone 100 ester 35"
|
"B00142DD75B5C4B5"
|
"[NH2:1][CH2:2][C:3]1=[N:4][N:5]=[C:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][N:12]12.[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>>[N:1]3([CH2:2][C:3]1=[N:4][N:5]=[C:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][N:12]12)[C:35](=[C:33]([C:32](=[C:38]3[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
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!C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2<>C18H26N4O2/c1-5-24-18(23)17-12(2)13(3)22(14(17)4)11-16-20-19-15-9-7-6-8-10-21(15)16/h5-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IACZAGXWNRNOBU-UHFFFAOYSA-N--KZJGVVNTWRUIDF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SSNDWEOAMX-KZJGVVNTWR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IICYLCOSMFRAFODBW-NUHFFFADPSCTJSA"
|
"3CE3EDCFED5FCB74"
|
"NCC1=NN=C2CCCCC[N]12"
|
ENAMINE2019Q4
|
"EN300-12461"
|
"InChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2"
|
"InChIKey=IACZAGXWNRNOBU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12461"
|
"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
| 563
|
"C67F71B4512F966C_A3785840CE6617CF_1031_UN"
|
"C67F71B4512F966C"
|
"[N]3(CC1=NN=C2CCCCC[N]12)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H26N4O2"
| 342.44
| 5
| 0
| 4
| 61.94
| 0.6316
| 488.0446
| 0.8175
| 0
|
2 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C19H26N4O2/c1-3-25-19(24)18-13(2)23(15-9-7-8-14(15)18)12-17-21-20-16-10-5-4-6-11-22(16)17/h3-12H2,1-2H3"
|
"InChIKey=RSUTVGBFLXEZDJ-UHFFFAOYSA-N"
|
"C67F71B4512F966C"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.805
| 3.41
| 185
|
"plus 50 hydrazone 100 ester 35"
|
"5F0D7650D872762F"
|
"[NH2:1][CH2:2][C:3]1=[N:4][N:5]=[C:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][N:12]12.[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>>[N:1]3([CH2:2][C:3]1=[N:4][N:5]=[C:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][N:12]12)[C:37]4=[C:33]([C:32](=[C:39]3[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]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!C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2<>C19H26N4O2/c1-3-25-19(24)18-13(2)23(15-9-7-8-14(15)18)12-17-21-20-16-10-5-4-6-11-22(16)17/h3-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IACZAGXWNRNOBU-UHFFFAOYSA-N--RSUTVGBFLXEZDJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QRMQVQMQDH-RSUTVGBFLX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OQTWCPWAEXIHEGSCQ-NUHFFFADPSCTJSA"
|
"3CE3EDCFED5FCB74"
|
"NCC1=NN=C2CCCCC[N]12"
|
ENAMINE2019Q4
|
"EN300-12461"
|
"InChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2"
|
"InChIKey=IACZAGXWNRNOBU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12461"
|
"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
| 564
|
"D6225290173BA50E_496D5316A5530F00_1031_UN"
|
"D6225290173BA50E"
|
"[N]4(CC13CC2(CC(CC(C1)C2)C3)Cl)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C21H30ClNO2"
| 363.9265
| 5
| 0
| 2
| 31.23
| 0.7619
| 536.0141
| 0.6813
| 0
|
0 0
| 2
| 25
|
"2 0 2 0 0 0"
| 2
| 5
| 4
| 1
| 4
|
"InChI=1S/C21H30ClNO2/c1-5-25-19(24)18-13(2)14(3)23(15(18)4)12-20-7-16-6-17(8-20)10-21(22,9-16)11-20/h16-17H,5-12H2,1-4H3"
|
"InChIKey=SCJSSKBDKPPJJW-UHFFFAOYSA-N"
|
"D6225290173BA50E"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.024
| 4.589
| 235
|
"ester 35 alkyl_halide 100 strongly_fused_ring_system 100"
|
"CA53EC6D16488A3B"
|
"[NH2:1][CH2:2][C:3]13[CH2:4][C:5]2([CH2:6][CH:7]([CH2:8][CH:9]([CH2:10]1)[CH2:11]2)[CH2:12]3)[Cl:13].[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>>[N:1]4([CH2:2][C:3]13[CH2:4][C:5]2([CH2:6][CH:7]([CH2:8][CH:9]([CH2:10]1)[CH2:11]2)[CH2:12]3)[Cl:13])[C:40](=[C:38]([C:37](=[C:43]4[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
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!C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2<>C21H30ClNO2/c1-5-25-19(24)18-13(2)14(3)23(15(18)4)12-20-7-16-6-17(8-20)10-21(22,9-16)11-20/h16-17H,5-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QQGQLEXVVFHBGT-UHFFFAOYSA-N--SCJSSKBDKPPJJW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SXVKVVADCX-SCJSSKBDKP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OCLDGCKFXIDWNBQBT-NUHFFFADPSCTJSA"
|
"90A2A65B7C122027"
|
"NCC13CC2(CC(CC(C1)C2)C3)Cl"
|
ENAMINE2019Q4
|
"EN300-10644"
|
"InChI=1S/C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2"
|
"InChIKey=QQGQLEXVVFHBGT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10644"
|
"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
| 565
|
"18F1C38417C2FF28_0F3913D45F2BFC9C_1031_UN"
|
"18F1C38417C2FF28"
|
"[N]4(CC13CC2(CC(CC(C1)C2)C3)Cl)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C22H30ClNO2"
| 375.9375
| 5
| 0
| 2
| 31.23
| 0.7727
| 578.6913
| 0.68
| 0
|
0 0
| 2
| 26
|
"2 0 2 0 0 0"
| 2
| 6
| 5
| 1
| 5
|
"InChI=1S/C22H30ClNO2/c1-3-26-20(25)19-14(2)24(18-6-4-5-17(18)19)13-21-8-15-7-16(9-21)11-22(23,10-15)12-21/h15-16H,3-13H2,1-2H3"
|
"InChIKey=GJAUVWKUZLGPOR-UHFFFAOYSA-N"
|
"18F1C38417C2FF28"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.832
| 4.629
| 242
|
"ester 35 alkyl_halide 100 unfavorable_heavy_atom_count 6.66667 strongly_fused_ring_system 100"
|
"7DB529B8E15C059A"
|
"[NH2:1][CH2:2][C:3]13[CH2:4][C:5]2([CH2:6][CH:7]([CH2:8][CH:9]([CH2:10]1)[CH2:11]2)[CH2:12]3)[Cl:13].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]4[CH2:39][CH2:40][CH2:41][C:42]4=O)[C:44]([CH3:46])=O>>[N:1]4([CH2:2][C:3]13[CH2:4][C:5]2([CH2:6][CH:7]([CH2:8][CH:9]([CH2:10]1)[CH2:11]2)[CH2:12]3)[Cl:13])[C:42]5=[C:38]([C:37](=[C:44]4[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]5"
|
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!C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2<>C22H30ClNO2/c1-3-26-20(25)19-14(2)24(18-6-4-5-17(18)19)13-21-8-15-7-16(9-21)11-22(23,10-15)12-21/h15-16H,3-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QQGQLEXVVFHBGT-UHFFFAOYSA-N--GJAUVWKUZLGPOR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QHEFMKWDJR-GJAUVWKUZL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QJNZUANNSVNEJPDCI-NUHFFFADPSCTJSA"
|
"90A2A65B7C122027"
|
"NCC13CC2(CC(CC(C1)C2)C3)Cl"
|
ENAMINE2019Q4
|
"EN300-10644"
|
"InChI=1S/C11H18ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-7,13H2"
|
"InChIKey=QQGQLEXVVFHBGT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10644"
|
"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
| 566
|
"6768B32B5F87C933_6DD44F7B48EAFE4F_1031_UN"
|
"6768B32B5F87C933"
|
"[N]5(C1=CC(=N[N]1C2=CC=CC=C2)C3=CC4=C(C=C3)CCC4)C(=C(C(=C5C)C(OCC)=O)C)C"
|
"C28H29N3O2"
| 439.556
| 6
| 0
| 3
| 49.05
| 0.2857
| 680.0536
| 0.404
| 0.5
|
1 0
| 3
| 33
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C28H29N3O2/c1-5-33-28(32)27-18(2)19(3)30(20(27)4)26-17-25(29-31(26)24-12-7-6-8-13-24)23-15-14-21-10-9-11-22(21)16-23/h6-8,12-17H,5,9-11H2,1-4H3"
|
"InChIKey=PPLCYSJPGCQKIF-UHFFFAOYSA-N"
|
"6768B32B5F87C933"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 6.966
| 6.378
| 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"460A525BEFCAD853"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]3=[CH:14][C:15]4=[C:16]([CH:17]=[CH:18]3)[CH2:19][CH2:20][CH2:21]4.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[N:1]5([C:2]1=[CH:3][C:4](=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]3=[CH:14][C:15]4=[C:16]([CH:17]=[CH:18]3)[CH2:19][CH2:20][CH2:21]4)[C:47](=[C:45]([C:44](=[C:50]5[CH3:52])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH3:46])[CH3:49]"
|
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!C18H17N3/c19-18-12-17(20-21(18)16-7-2-1-3-8-16)15-10-9-13-5-4-6-14(13)11-15/h1-3,7-12H,4-6,19H2<>C28H29N3O2/c1-5-33-28(32)27-18(2)19(3)30(20(27)4)26-17-25(29-31(26)24-12-7-6-8-13-24)23-15-14-21-10-9-11-22(21)16-23/h6-8,12-17H,5,9-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UAKWYWDQVUOVQB-UHFFFAOYSA-N--PPLCYSJPGCQKIF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UTWRWTRXJT-PPLCYSJPGC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=POIZKQXQRZBDRSNWR-NUHFFFADPSCTJSA"
|
"B41BBA3691ABD168"
|
"NC1=CC(=N[N]1C2=CC=CC=C2)C3=CC4=C(C=C3)CCC4"
|
ENAMINE2019Q4
|
"EN300-11157"
|
"InChI=1S/C18H17N3/c19-18-12-17(20-21(18)16-7-2-1-3-8-16)15-10-9-13-5-4-6-14(13)11-15/h1-3,7-12H,4-6,19H2"
|
"InChIKey=UAKWYWDQVUOVQB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11157"
|
"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
| 567
|
"51BBE725B17054D4_2B800FB9B2920DD3_1031_UN"
|
"51BBE725B17054D4"
|
"[N]5(C1=CC(=N[N]1C2=CC=CC=C2)C3=CC4=C(C=C3)CCC4)C6=C(C(=C5C)C(OCC)=O)CCC6"
|
"C29H29N3O2"
| 451.567
| 6
| 0
| 3
| 49.05
| 0.3103
| 724.1643
| 0.4002
| 0.5
|
1 0
| 3
| 34
|
"0 0 0 0 0 0"
| 4
| 6
| 6
| 4
| 2
|
"InChI=1S/C29H29N3O2/c1-3-34-29(33)28-19(2)31(26-14-8-13-24(26)28)27-18-25(30-32(27)23-11-5-4-6-12-23)22-16-15-20-9-7-10-21(20)17-22/h4-6,11-12,15-18H,3,7-10,13-14H2,1-2H3"
|
"InChIKey=IYVQHLPVBMLWPA-UHFFFAOYSA-N"
|
"51BBE725B17054D4"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 6.774
| 6.418
| 95
|
"ester 35 unfavorable_heavy_atom_count 60"
|
"11EF83E5A0E548F5"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]3=[CH:14][C:15]4=[C:16]([CH:17]=[CH:18]3)[CH2:19][CH2:20][CH2:21]4.[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]5[CH2:46][CH2:47][CH2:48][C:49]5=O)[C:51]([CH3:53])=O>>[N:1]5([C:2]1=[CH:3][C:4](=[N:5][N:6]1[C:7]2=[CH:8][CH:9]=[CH:10][CH:11]=[CH:12]2)[C:13]3=[CH:14][C:15]4=[C:16]([CH:17]=[CH:18]3)[CH2:19][CH2:20][CH2:21]4)[C:49]6=[C:45]([C:44](=[C:51]5[CH3:53])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH2:46][CH2:47][CH2:48]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!C18H17N3/c19-18-12-17(20-21(18)16-7-2-1-3-8-16)15-10-9-13-5-4-6-14(13)11-15/h1-3,7-12H,4-6,19H2<>C29H29N3O2/c1-3-34-29(33)28-19(2)31(26-14-8-13-24(26)28)27-18-25(30-32(27)23-11-5-4-6-12-23)22-16-15-20-9-7-10-21(20)17-22/h4-6,11-12,15-18H,3,7-10,13-14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UAKWYWDQVUOVQB-UHFFFAOYSA-N--IYVQHLPVBMLWPA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZKWHOBDLFZ-IYVQHLPVBM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NYVRPIIETLEMQRNPV-NUHFFFADPSCTJSA"
|
"B41BBA3691ABD168"
|
"NC1=CC(=N[N]1C2=CC=CC=C2)C3=CC4=C(C=C3)CCC4"
|
ENAMINE2019Q4
|
"EN300-11157"
|
"InChI=1S/C18H17N3/c19-18-12-17(20-21(18)16-7-2-1-3-8-16)15-10-9-13-5-4-6-14(13)11-15/h1-3,7-12H,4-6,19H2"
|
"InChIKey=UAKWYWDQVUOVQB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11157"
|
"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
| 568
|
"F4A54A39911F289F_0350545D2AA82CB7_1031_UN"
|
"F4A54A39911F289F"
|
"CC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C(=O)O"
|
"C14H21NO4"
| 267.3242
| 6
| 1
| 4
| 68.53
| 0.5714
| 344.3377
| 0.8502
| 0
|
0 1
| 4
| 19
|
"1 0 1 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C14H21NO4/c1-6-19-14(18)12-9(3)10(4)15(11(12)5)7-8(2)13(16)17/h8H,6-7H2,1-5H3,(H,16,17)"
|
"InChIKey=FMXRZKXSXYAYDO-UHFFFAOYSA-N"
|
"F4A54A39911F289F"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 1.849
| 1.788
| 70
|
"ester 70"
|
"D435805C112CFB10"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[C:5](=[O:6])[OH:7].[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][CH:2]([CH2:3][N:4]1[C:25](=[C:23]([C:22](=[C:28]1[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27])[C:5](=[O:6])[OH:7]"
|
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!C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)<>C14H21NO4/c1-6-19-14(18)12-9(3)10(4)15(11(12)5)7-8(2)13(16)17/h8H,6-7H2,1-5H3,(H,16,17)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QCHPKSFMDHPSNR-UHFFFAOYSA-N--FMXRZKXSXYAYDO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DIRVKBJXWJ-FMXRZKXSXY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GRSRHTBDVLRHCCOXO-NUHFFFADPSCTJSA"
|
"DA9FA110F3E90390"
|
"CC(CN)C(=O)O"
|
ENAMINE2019Q4
|
"EN300-64468"
|
"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)"
|
"InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-64468"
|
"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
| 569
|
"704652F752BF92BB_4504149FD0D0DF2B_1031_UN"
|
"704652F752BF92BB"
|
"CC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C(=O)O"
|
"C15H21NO4"
| 279.3352
| 6
| 1
| 4
| 68.53
| 0.6
| 384.0698
| 0.8568
| 0
|
0 1
| 4
| 20
|
"1 0 1 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C15H21NO4/c1-4-20-15(19)13-10(3)16(8-9(2)14(17)18)12-7-5-6-11(12)13/h9H,4-8H2,1-3H3,(H,17,18)"
|
"InChIKey=ZNLQDRBYAIRSSY-UHFFFAOYSA-N"
|
"704652F752BF92BB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 1.657
| 1.828
| 70
|
"ester 70"
|
"4B1162E2EB5FF4B8"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[C:5](=[O:6])[OH:7].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]1[CH2:24][CH2:25][CH2:26][C:27]1=O)[C:29]([CH3:31])=O>>[CH3:1][CH:2]([CH2:3][N:4]1[C:27]2=[C:23]([C:22](=[C:29]1[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]2)[C:5](=[O:6])[OH:7]"
|
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!C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)<>C15H21NO4/c1-4-20-15(19)13-10(3)16(8-9(2)14(17)18)12-7-5-6-11(12)13/h9H,4-8H2,1-3H3,(H,17,18)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QCHPKSFMDHPSNR-UHFFFAOYSA-N--ZNLQDRBYAIRSSY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CAJWPGUIRR-ZNLQDRBYAI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NITOBVQUNHYGKUXDT-NUHFFFADPSCTJSA"
|
"DA9FA110F3E90390"
|
"CC(CN)C(=O)O"
|
ENAMINE2019Q4
|
"EN300-64468"
|
"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)"
|
"InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-64468"
|
"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
| 570
|
"13FBB41A9F452F56_04F1E64050553E60_1031_UN"
|
"13FBB41A9F452F56"
|
"CCC1=CC(=C(C=C1)CC)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H28N2O2S"
| 396.5464
| 7
| 0
| 4
| 72.36
| 0.3913
| 530.7317
| 0.4838
| 0.3333
|
1 0
| 4
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H28N2O2S/c1-7-17-10-11-18(8-2)19(12-17)20-13-28-23(24-20)25-15(5)14(4)21(16(25)6)22(26)27-9-3/h10-13H,7-9H2,1-6H3"
|
"InChIKey=SJKZHRJNTZJMNY-UHFFFAOYSA-N"
|
"13FBB41A9F452F56"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.22
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"460D1CEADDBEC198"
|
"[CH3:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH3:10])[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[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>>[CH3:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH3:10])[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[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
| 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!C13H16N2S/c1-3-9-5-6-10(4-2)11(7-9)12-8-16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)<>C23H28N2O2S/c1-7-17-10-11-18(8-2)19(12-17)20-13-28-23(24-20)25-15(5)14(4)21(16(25)6)22(26)27-9-3/h10-13H,7-9H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JAVGORYGBJIUAT-UHFFFAOYSA-N--SJKZHRJNTZJMNY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RDOUYODMWM-SJKZHRJNTZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LADLBSWHTLEIHMQVI-NUHFFFADPSCTJSA"
|
"DD3E130D89141147"
|
"CCC1=CC(=C(C=C1)CC)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-10826"
|
"InChI=1S/C13H16N2S/c1-3-9-5-6-10(4-2)11(7-9)12-8-16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)"
|
"InChIKey=JAVGORYGBJIUAT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10826"
|
"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
| 571
|
"AA0C660F77C6972F_42A5A682AA2DCDFC_1031_UN"
|
"AA0C660F77C6972F"
|
"CCC1=CC(=C(C=C1)CC)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H28N2O2S"
| 408.5574
| 7
| 0
| 4
| 72.36
| 0.4167
| 573.0839
| 0.4833
| 0.3333
|
1 0
| 4
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H28N2O2S/c1-5-16-11-12-17(6-2)19(13-16)20-14-29-24(25-20)26-15(4)22(23(27)28-7-3)18-9-8-10-21(18)26/h11-14H,5-10H2,1-4H3"
|
"InChIKey=UEOLRBNYXBEQOU-UHFFFAOYSA-N"
|
"AA0C660F77C6972F"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.028
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"2D7AD5388B41C744"
|
"[CH3:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH3:10])[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[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>>[CH3:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH3:10])[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[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
| 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!C13H16N2S/c1-3-9-5-6-10(4-2)11(7-9)12-8-16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)<>C24H28N2O2S/c1-5-16-11-12-17(6-2)19(13-16)20-14-29-24(25-20)26-15(4)22(23(27)28-7-3)18-9-8-10-21(18)26/h11-14H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JAVGORYGBJIUAT-UHFFFAOYSA-N--UEOLRBNYXBEQOU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZFKKFXSBZX-UEOLRBNYXB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RJJHROMULXTGPMWZP-NUHFFFADPSCTJSA"
|
"DD3E130D89141147"
|
"CCC1=CC(=C(C=C1)CC)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-10826"
|
"InChI=1S/C13H16N2S/c1-3-9-5-6-10(4-2)11(7-9)12-8-16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)"
|
"InChIKey=JAVGORYGBJIUAT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10826"
|
"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
| 572
|
"B4B8FB5E1B7EF3D5_61065D3C80A270BA_1031_UN"
|
"B4B8FB5E1B7EF3D5"
|
"[N]4(C1=NC=C(C=C1)C3=NC2=C(C=CC=C2)S3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C22H21N3O2S"
| 391.4868
| 5
| 0
| 5
| 85.25
| 0.2273
| 561.9
| 0.5197
| 0.25
|
2 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C22H21N3O2S/c1-5-27-22(26)20-13(2)14(3)25(15(20)4)19-11-10-16(12-23-19)21-24-17-8-6-7-9-18(17)28-21/h6-12H,5H2,1-4H3"
|
"InChIKey=DNMLXKZCBOGKGK-UHFFFAOYSA-N"
|
"B4B8FB5E1B7EF3D5"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.503
| null | 105
|
"plus 50 ester 35 unfavorable_heavy_atom_count 20"
|
"10EF57016CBF2E21"
|
"[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3.[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]4([C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3)[C:34](=[C:32]([C:31](=[C:37]4[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!C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)<>C22H21N3O2S/c1-5-27-22(26)20-13(2)14(3)25(15(20)4)19-11-10-16(12-23-19)21-24-17-8-6-7-9-18(17)28-21/h6-12H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IOUXHHSEJFVUMU-UHFFFAOYSA-N--DNMLXKZCBOGKGK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PUGZJYFHPR-DNMLXKZCBO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KCGJIOCJWQJEFBINS-NUHFFFADPSCTJSA"
|
"B8C9A87159E35F9D"
|
"NC1=NC=C(C=C1)C3=NC2=C(C=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-11000"
|
"InChI=1S/C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)"
|
"InChIKey=IOUXHHSEJFVUMU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11000"
|
"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
| 573
|
"483094516004F8A2_27521DFE7ADA8326_1031_UN"
|
"483094516004F8A2"
|
"[N]4(C1=NC=C(C=C1)C3=NC2=C(C=CC=C2)S3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C23H21N3O2S"
| 403.4978
| 5
| 0
| 5
| 85.25
| 0.2609
| 604.672
| 0.5136
| 0.25
|
2 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C23H21N3O2S/c1-3-28-23(27)21-14(2)26(18-9-6-7-16(18)21)20-12-11-15(13-24-20)22-25-17-8-4-5-10-19(17)29-22/h4-5,8,10-13H,3,6-7,9H2,1-2H3"
|
"InChIKey=CUISUOHGXMAARX-UHFFFAOYSA-N"
|
"483094516004F8A2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.311
| null | 112
|
"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"6E666AB975A6E4C6"
|
"[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]4[CH2:33][CH2:34][CH2:35][C:36]4=O)[C:38]([CH3:40])=O>>[N:1]4([C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3)[C:36]5=[C:32]([C:31](=[C:38]4[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]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!C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)<>C23H21N3O2S/c1-3-28-23(27)21-14(2)26(18-9-6-7-16(18)21)20-12-11-15(13-24-20)22-25-17-8-4-5-10-19(17)29-22/h4-5,8,10-13H,3,6-7,9H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IOUXHHSEJFVUMU-UHFFFAOYSA-N--CUISUOHGXMAARX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AJDVDCFRHR-CUISUOHGXM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WGEGSRLXNXSJTEYNP-NUHFFFADPSCTJSA"
|
"B8C9A87159E35F9D"
|
"NC1=NC=C(C=C1)C3=NC2=C(C=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-11000"
|
"InChI=1S/C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)"
|
"InChIKey=IOUXHHSEJFVUMU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11000"
|
"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
| 574
|
"3C6C07A10F466D75_70295435DEB27D41_1031_UN"
|
"3C6C07A10F466D75"
|
"CC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C[N]2C(=NC=C2)C"
|
"C18H27N3O2"
| 317.4302
| 7
| 0
| 3
| 49.05
| 0.5556
| 403.7279
| 0.7737
| 0
|
1 0
| 3
| 23
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H27N3O2/c1-7-23-18(22)17-13(3)14(4)21(15(17)5)11-12(2)10-20-9-8-19-16(20)6/h8-9,12H,7,10-11H2,1-6H3"
|
"InChIKey=SNSJVCACZMXJDL-UHFFFAOYSA-N"
|
"3C6C07A10F466D75"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 2.963
| 2.447
| 35
|
"ester 35"
|
"11E2B6EF807D4F56"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[CH2:5][N:6]1[C:7](=[N:8][CH:9]=[CH:10]1)[CH3:11].[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][CH:2]([CH2:3][N:4]1[C:35](=[C:33]([C:32](=[C:38]1[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37])[CH2:5][N:6]2[C:7](=[N:8][CH:9]=[CH:10]2)[CH3:11]"
|
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!C8H15N3/c1-7(5-9)6-11-4-3-10-8(11)2/h3-4,7H,5-6,9H2,1-2H3<>C18H27N3O2/c1-7-23-18(22)17-13(3)14(4)21(15(17)5)11-12(2)10-20-9-8-19-16(20)6/h8-9,12H,7,10-11H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MSJBNKMUDXAGCS-UHFFFAOYSA-N--SNSJVCACZMXJDL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SWWOWEGYAB-SNSJVCACZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SWANYMDYPLYDGYPEK-NUHFFFADPSCTJSA"
|
"A9E6A17807F35266"
|
"CC(CN)C[N]1C(=NC=C1)C"
|
ENAMINE2019Q4
|
"EN300-49728"
|
"InChI=1S/C8H15N3/c1-7(5-9)6-11-4-3-10-8(11)2/h3-4,7H,5-6,9H2,1-2H3"
|
"InChIKey=MSJBNKMUDXAGCS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-49728"
|
"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
| 575
|
"D5B406EE21E39E99_367D14F724CA8EDD_1031_UN"
|
"D5B406EE21E39E99"
|
"CC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C[N]3C(=NC=C3)C"
|
"C19H27N3O2"
| 329.4412
| 7
| 0
| 3
| 49.05
| 0.5789
| 444.3278
| 0.7698
| 0
|
1 0
| 3
| 24
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H27N3O2/c1-5-24-19(23)18-14(3)22(17-8-6-7-16(17)18)12-13(2)11-21-10-9-20-15(21)4/h9-10,13H,5-8,11-12H2,1-4H3"
|
"InChIKey=JCWFRPSKUPOBTG-UHFFFAOYSA-N"
|
"D5B406EE21E39E99"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 2.771
| 2.487
| 35
|
"ester 35"
|
"3A2A3256CE1B67DE"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[CH2:5][N:6]1[C:7](=[N:8][CH:9]=[CH:10]1)[CH3:11].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]2[CH2:34][CH2:35][CH2:36][C:37]2=O)[C:39]([CH3:41])=O>>[CH3:1][CH:2]([CH2:3][N:4]1[C:37]2=[C:33]([C:32](=[C:39]1[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]2)[CH2:5][N:6]3[C:7](=[N:8][CH:9]=[CH:10]3)[CH3:11]"
|
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!C8H15N3/c1-7(5-9)6-11-4-3-10-8(11)2/h3-4,7H,5-6,9H2,1-2H3<>C19H27N3O2/c1-5-24-19(23)18-14(3)22(17-8-6-7-16(17)18)12-13(2)11-21-10-9-20-15(21)4/h9-10,13H,5-8,11-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MSJBNKMUDXAGCS-UHFFFAOYSA-N--JCWFRPSKUPOBTG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NILFILRTHZ-JCWFRPSKUP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BVVIBLGGQXLLBHUNU-NUHFFFADPSCTJSA"
|
"A9E6A17807F35266"
|
"CC(CN)C[N]1C(=NC=C1)C"
|
ENAMINE2019Q4
|
"EN300-49728"
|
"InChI=1S/C8H15N3/c1-7(5-9)6-11-4-3-10-8(11)2/h3-4,7H,5-6,9H2,1-2H3"
|
"InChIKey=MSJBNKMUDXAGCS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-49728"
|
"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
| 576
|
"0704A70589D1EFB2_3875B29D7CC50C73_1031_UN"
|
"0704A70589D1EFB2"
|
"[N]3(C1=NN=C(O1)C2=CC(=CC=C2)[N](=O)=O)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H18N4O5"
| 370.364
| 5
| 0
| 7
| 115.97
| 0.2778
| 599.0496
| 0.6813
| 0.3333
|
2 0
| 7
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C18H18N4O5/c1-5-26-17(23)15-10(2)11(3)21(12(15)4)18-20-19-16(27-18)13-7-6-8-14(9-13)22(24)25/h6-9H,5H2,1-4H3"
|
"InChIKey=DZADFRSVEYCWNK-UHFFFAOYSA-N"
|
"0704A70589D1EFB2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.836
| null | 358
|
"plus 50 abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 13.3333 nitro 60"
|
"6CF9F92CDECDA62F"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13](=[O:14])=[O:15].[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]=[C:5]([O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13](=[O:14])=[O:15])[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!C8H6N4O3/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)<>C18H18N4O5/c1-5-26-17(23)15-10(2)11(3)21(12(15)4)18-20-19-16(27-18)13-7-6-8-14(9-13)22(24)25/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZCDYCESVPSXZFM-UHFFFAOYSA-N--DZADFRSVEYCWNK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BADMQYZAOT-DZADFRSVEY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VABQRCAJWCUQRNJHV-NUHFFFADPSCTJSA"
|
"E1BA47D0A5842354"
|
"NC1=NN=C(O1)C2=CC(=CC=C2)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-08717"
|
"InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)"
|
"InChIKey=ZCDYCESVPSXZFM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08717"
|
"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
| 577
|
"926980AF56F977B0_7E21F25F86BDFFEF_1031_UN"
|
"926980AF56F977B0"
|
"[N]3(C1=NN=C(O1)C2=CC(=CC=C2)[N](=O)=O)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H18N4O5"
| 382.375
| 5
| 0
| 7
| 115.97
| 0.3158
| 642.7255
| 0.6778
| 0.3333
|
2 0
| 7
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C19H18N4O5/c1-3-27-18(24)16-11(2)22(15-9-5-8-14(15)16)19-21-20-17(28-19)12-6-4-7-13(10-12)23(25)26/h4,6-7,10H,3,5,8-9H2,1-2H3"
|
"InChIKey=FFKAHNAABGGOGX-UHFFFAOYSA-N"
|
"926980AF56F977B0"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.644
| null | 365
|
"plus 50 abnormal_valence 100 ester 35 unfavorable_heavy_atom_count 20 nitro 60"
|
"B5E5E602569E211F"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13](=[O:14])=[O:15].[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]=[C:5]([O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[N:13](=[O:14])=[O:15])[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!C8H6N4O3/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)<>C19H18N4O5/c1-3-27-18(24)16-11(2)22(15-9-5-8-14(15)16)19-21-20-17(28-19)12-6-4-7-13(10-12)23(25)26/h4,6-7,10H,3,5,8-9H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZCDYCESVPSXZFM-UHFFFAOYSA-N--FFKAHNAABGGOGX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KZHXHNDOMG-FFKAHNAABG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IYTUZGPSOKRVLPYKJ-NUHFFFADPSCTJSA"
|
"E1BA47D0A5842354"
|
"NC1=NN=C(O1)C2=CC(=CC=C2)[N](=O)=O"
|
ENAMINE2019Q4
|
"EN300-08717"
|
"InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)"
|
"InChIKey=ZCDYCESVPSXZFM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08717"
|
"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
| 578
|
"C5E3072474A46BBC_C99BC0BDAAF78ADC_1031_UN"
|
"C5E3072474A46BBC"
|
"[N]3(C2=N[N]1C=NN=C1S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C13H15N5O2S"
| 305.3538
| 4
| 0
| 6
| 102.55
| 0.3846
| 412.0229
| 0.7808
| 0
|
3 0
| 6
| 21
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C13H15N5O2S/c1-5-20-11(19)10-7(2)8(3)18(9(10)4)13-16-17-6-14-15-12(17)21-13/h6H,5H2,1-4H3"
|
"InChIKey=FRHBQNDLMVCFSB-UHFFFAOYSA-N"
|
"C5E3072474A46BBC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.102
| null | 235
|
"plus 100 hydrazone 100 ester 35"
|
"84BB9DEA877EBB4B"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[N:6][N:7]=[C:8]1[S:9]2.[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>>[N:1]3([C:2]2=[N:3][N:4]1[CH:5]=[N:6][N:7]=[C:8]1[S:9]2)[C:21](=[C:19]([C:18](=[C:24]3[CH3:26])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH3:20])[CH3:23]"
|
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!C3H3N5S/c4-2-7-8-1-5-6-3(8)9-2/h1H,(H2,4,7)<>C13H15N5O2S/c1-5-20-11(19)10-7(2)8(3)18(9(10)4)13-16-17-6-14-15-12(17)21-13/h6H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RZLGDPOWDCAEAJ-UHFFFAOYSA-N--FRHBQNDLMVCFSB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XPMUDNZGEB-FRHBQNDLMV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VHJMPWCFVHTZBMANM-NUHFFFADPSCTJSA"
|
"105435F073B6A5FB"
|
"NC2=N[N]1C=NN=C1S2"
|
ENAMINE2019Q4
|
"EN300-08602"
|
"InChI=1S/C3H3N5S/c4-2-7-8-1-5-6-3(8)9-2/h1H,(H2,4,7)"
|
"InChIKey=RZLGDPOWDCAEAJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08602"
|
"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
| 579
|
"14A1E9BC9C577EEC_8FCF807F508F7940_1031_UN"
|
"14A1E9BC9C577EEC"
|
"[N]3(C2=N[N]1C=NN=C1S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C14H15N5O2S"
| 317.3648
| 4
| 0
| 6
| 102.55
| 0.4286
| 452.9491
| 0.78
| 0
|
3 0
| 6
| 22
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C14H15N5O2S/c1-3-21-12(20)11-8(2)19(10-6-4-5-9(10)11)14-17-18-7-15-16-13(18)22-14/h7H,3-6H2,1-2H3"
|
"InChIKey=VWLHGSAOXFXSAO-UHFFFAOYSA-N"
|
"14A1E9BC9C577EEC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.91
| null | 235
|
"plus 100 hydrazone 100 ester 35"
|
"4D18A60CD0430933"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[N:6][N:7]=[C:8]1[S:9]2.[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]3[CH2:20][CH2:21][CH2:22][C:23]3=O)[C:25]([CH3:27])=O>>[N:1]3([C:2]2=[N:3][N:4]1[CH:5]=[N:6][N:7]=[C:8]1[S:9]2)[C:23]4=[C:19]([C:18](=[C:25]3[CH3:27])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH2:20][CH2:21][CH2:22]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!C3H3N5S/c4-2-7-8-1-5-6-3(8)9-2/h1H,(H2,4,7)<>C14H15N5O2S/c1-3-21-12(20)11-8(2)19(10-6-4-5-9(10)11)14-17-18-7-15-16-13(18)22-14/h7H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-RZLGDPOWDCAEAJ-UHFFFAOYSA-N--VWLHGSAOXFXSAO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QSTMTUUVXQ-VWLHGSAOXF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VRGNTNJQCYDKTRZXD-NUHFFFADPSCTJSA"
|
"105435F073B6A5FB"
|
"NC2=N[N]1C=NN=C1S2"
|
ENAMINE2019Q4
|
"EN300-08602"
|
"InChI=1S/C3H3N5S/c4-2-7-8-1-5-6-3(8)9-2/h1H,(H2,4,7)"
|
"InChIKey=RZLGDPOWDCAEAJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08602"
|
"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
| 580
|
"3D065D0CF05F55EF_E5DD5CAAF1E5E043_1031_UN"
|
"3D065D0CF05F55EF"
|
"CC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)CN2CCCCC2"
|
"C19H32N2O2"
| 320.474
| 7
| 0
| 3
| 34.47
| 0.7368
| 381.5659
| 0.7633
| 0
|
1 0
| 3
| 23
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C19H32N2O2/c1-6-23-19(22)18-15(3)16(4)21(17(18)5)13-14(2)12-20-10-8-7-9-11-20/h14H,6-13H2,1-5H3"
|
"InChIKey=AJLFVKUQVIQTGF-UHFFFAOYSA-N"
|
"3D065D0CF05F55EF"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.388
| 3.417
| 35
|
"ester 35"
|
"3FA3CD6622B69739"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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][CH:2]([CH2:3][N:4]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])[CH2:5][N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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!C9H20N2/c1-9(7-10)8-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3<>C19H32N2O2/c1-6-23-19(22)18-15(3)16(4)21(17(18)5)13-14(2)12-20-10-8-7-9-11-20/h14H,6-13H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-SFNKFWIIQFWXTC-UHFFFAOYSA-N--AJLFVKUQVIQTGF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UJMPWCMBND-AJLFVKUQVI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UDIIJQCTBWJIDLNPE-NUHFFFADPSCTJSA"
|
"3C12A9E728A4CF64"
|
"CC(CN)CN1CCCCC1"
|
ENAMINE2019Q4
|
"EN300-50081"
|
"InChI=1S/C9H20N2/c1-9(7-10)8-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3"
|
"InChIKey=SFNKFWIIQFWXTC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50081"
|
"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
| 581
|
"9514560F48A6A81F_A3891C680B9D13DF_1031_UN"
|
"9514560F48A6A81F"
|
"CC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CN3CCCCC3"
|
"C20H32N2O2"
| 332.485
| 7
| 0
| 3
| 34.47
| 0.75
| 421.8619
| 0.7597
| 0
|
1 0
| 3
| 24
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C20H32N2O2/c1-4-24-20(23)19-16(3)22(18-10-8-9-17(18)19)14-15(2)13-21-11-6-5-7-12-21/h15H,4-14H2,1-3H3"
|
"InChIKey=HFQNEBQDQDEIPG-UHFFFAOYSA-N"
|
"9514560F48A6A81F"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.196
| 3.457
| 35
|
"ester 35"
|
"134360ED35A087C1"
|
"[CH3:1][CH:2]([CH2:3][NH2:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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][CH:2]([CH2:3][N:4]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)[CH2:5][N:6]3[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]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!C9H20N2/c1-9(7-10)8-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3<>C20H32N2O2/c1-4-24-20(23)19-16(3)22(18-10-8-9-17(18)19)14-15(2)13-21-11-6-5-7-12-21/h15H,4-14H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-SFNKFWIIQFWXTC-UHFFFAOYSA-N--HFQNEBQDQDEIPG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BSYVRLRPDU-HFQNEBQDQD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NLYJPSZQUGDAOVHMZ-NUHFFFADPSCTJSA"
|
"3C12A9E728A4CF64"
|
"CC(CN)CN1CCCCC1"
|
ENAMINE2019Q4
|
"EN300-50081"
|
"InChI=1S/C9H20N2/c1-9(7-10)8-11-5-3-2-4-6-11/h9H,2-8,10H2,1H3"
|
"InChIKey=SFNKFWIIQFWXTC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50081"
|
"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
| 582
|
"9E9824561ACE9C63_8D4F4858E15FF112_1031_UN"
|
"9E9824561ACE9C63"
|
"CCCC1=NOC(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C16H22N2O3"
| 290.3614
| 6
| 0
| 4
| 57.26
| 0.5
| 363.4313
| 0.8006
| 0
|
1 0
| 4
| 21
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H22N2O3/c1-6-8-13-9-14(21-17-13)18-11(4)10(3)15(12(18)5)16(19)20-7-2/h9H,6-8H2,1-5H3"
|
"InChIKey=IGCVUQVDNBCNID-UHFFFAOYSA-N"
|
"9E9824561ACE9C63"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.762
| null | 35
|
"ester 35"
|
"60FE01E9A98593A9"
|
"[CH3:1][CH2:2][CH2:3][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][CH2:2][CH2:3][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/c1-2-3-5-4-6(7)9-8-5/h4H,2-3,7H2,1H3<>C16H22N2O3/c1-6-8-13-9-14(21-17-13)18-11(4)10(3)15(12(18)5)16(19)20-7-2/h9H,6-8H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NORVABBMTGHGCF-UHFFFAOYSA-N--IGCVUQVDNBCNID-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UXKLDNWPUJ-IGCVUQVDNB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FEYURABTSVMTPJFUD-NUHFFFADPSCTJSA"
|
"5480BD15381EDE35"
|
"CCCC1=NOC(=C1)N"
|
ENAMINE2019Q4
|
"EN300-09525"
|
"InChI=1S/C6H10N2O/c1-2-3-5-4-6(7)9-8-5/h4H,2-3,7H2,1H3"
|
"InChIKey=NORVABBMTGHGCF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09525"
|
"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
| 583
|
"91DA0E9BC2815CEB_CB1B089A1B27028E_1031_UN"
|
"91DA0E9BC2815CEB"
|
"CCCC1=NOC(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C17H22N2O3"
| 302.3724
| 6
| 0
| 4
| 57.26
| 0.5294
| 403.3653
| 0.8053
| 0
|
1 0
| 4
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H22N2O3/c1-4-7-12-10-15(22-18-12)19-11(3)16(17(20)21-5-2)13-8-6-9-14(13)19/h10H,4-9H2,1-3H3"
|
"InChIKey=XJTRKVJFBQFQGW-UHFFFAOYSA-N"
|
"91DA0E9BC2815CEB"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.57
| null | 35
|
"ester 35"
|
"D15E2B5B3C4B76B0"
|
"[CH3:1][CH2:2][CH2:3][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][CH2:2][CH2:3][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/c1-2-3-5-4-6(7)9-8-5/h4H,2-3,7H2,1H3<>C17H22N2O3/c1-4-7-12-10-15(22-18-12)19-11(3)16(17(20)21-5-2)13-8-6-9-14(13)19/h10H,4-9H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NORVABBMTGHGCF-UHFFFAOYSA-N--XJTRKVJFBQFQGW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JTJHFUAHPB-XJTRKVJFBQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XIDNOWRAFTWJINBIU-NUHFFFADPSCTJSA"
|
"5480BD15381EDE35"
|
"CCCC1=NOC(=C1)N"
|
ENAMINE2019Q4
|
"EN300-09525"
|
"InChI=1S/C6H10N2O/c1-2-3-5-4-6(7)9-8-5/h4H,2-3,7H2,1H3"
|
"InChIKey=NORVABBMTGHGCF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09525"
|
"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
| 584
|
"96CE78BA1DF0B4EB_12684463CFDEA828_1031_UN"
|
"96CE78BA1DF0B4EB"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=C(C=C(C=C3)C)C"
|
"C25H29NO4S"
| 439.5684
| 8
| 0
| 5
| 85.77
| 0.36
| 643.0115
| 0.4345
| 0.3333
|
0 0
| 5
| 31
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C25H29NO4S/c1-8-29-24(27)21-16(5)17(6)26(18(21)7)23-22(25(28)30-9-2)20(13-31-23)19-11-10-14(3)12-15(19)4/h10-13H,8-9H2,1-7H3"
|
"InChIKey=QUFUQGUILAXHLA-UHFFFAOYSA-N"
|
"96CE78BA1DF0B4EB"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.02
| null | 110
|
"ester 70 unfavorable_heavy_atom_count 40"
|
"7FE96A2FE87F83FC"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[C:13]([CH:14]=[C:15]([CH:16]=[CH:17]2)[CH3:18])[CH3:19].[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][O:3][C:4](=[O:5])[C:6]2=[C: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])[S:9][CH:10]=[C:11]2[C:12]3=[C:13]([CH:14]=[C:15]([CH:16]=[CH:17]3)[CH3:18])[CH3:19]"
|
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!C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)7-10(11)3/h5-8H,4,16H2,1-3H3<>C25H29NO4S/c1-8-29-24(27)21-16(5)17(6)26(18(21)7)23-22(25(28)30-9-2)20(13-31-23)19-11-10-14(3)12-15(19)4/h10-13H,8-9H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XBGBEIKHJJZZLM-UHFFFAOYSA-N--QUFUQGUILAXHLA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QOLHAFKIUM-QUFUQGUILA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TWOSRZYHPWJUDPDSU-NUHFFFADPSCTJSA"
|
"CBA7B12E169F870F"
|
"CCOC(=O)C1=C(N)SC=C1C2=C(C=C(C=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-06360"
|
"InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)7-10(11)3/h5-8H,4,16H2,1-3H3"
|
"InChIKey=XBGBEIKHJJZZLM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06360"
|
"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
| 585
|
"63FE4ECF12FBAEA5_543C04A135A65BB4_1031_UN"
|
"63FE4ECF12FBAEA5"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=C(C=C(C=C4)C)C"
|
"C26H29NO4S"
| 451.5794
| 8
| 0
| 5
| 85.77
| 0.3846
| 686.738
| 0.4329
| 0.3333
|
0 0
| 5
| 32
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C26H29NO4S/c1-6-30-25(28)22-17(5)27(21-10-8-9-19(21)22)24-23(26(29)31-7-2)20(14-32-24)18-12-11-15(3)13-16(18)4/h11-14H,6-10H2,1-5H3"
|
"InChIKey=ZGPNPTRYNPFGSY-UHFFFAOYSA-N"
|
"63FE4ECF12FBAEA5"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.828
| null | 117
|
"ester 70 unfavorable_heavy_atom_count 46.6667"
|
"2781327E20A20DFD"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[C:13]([CH:14]=[C:15]([CH:16]=[CH:17]2)[CH3:18])[CH3:19].[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][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C: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)[S:9][CH:10]=[C:11]3[C:12]4=[C:13]([CH:14]=[C:15]([CH:16]=[CH:17]4)[CH3:18])[CH3:19]"
|
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!C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)7-10(11)3/h5-8H,4,16H2,1-3H3<>C26H29NO4S/c1-6-30-25(28)22-17(5)27(21-10-8-9-19(21)22)24-23(26(29)31-7-2)20(14-32-24)18-12-11-15(3)13-16(18)4/h11-14H,6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XBGBEIKHJJZZLM-UHFFFAOYSA-N--ZGPNPTRYNPFGSY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LMSUKYGHIN-ZGPNPTRYNP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JTBNCPBFKQDBPMKBL-NUHFFFADPSCTJSA"
|
"CBA7B12E169F870F"
|
"CCOC(=O)C1=C(N)SC=C1C2=C(C=C(C=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-06360"
|
"InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)7-10(11)3/h5-8H,4,16H2,1-3H3"
|
"InChIKey=XBGBEIKHJJZZLM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06360"
|
"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
| 586
|
"49CDD62C5BE9DAEF_49148CF1DA4C22BE_1031_UN"
|
"49CDD62C5BE9DAEF"
|
"[N]3(C1=CC(=N[N]1CCO)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H25N3O3"
| 367.4468
| 7
| 1
| 4
| 69.28
| 0.3333
| 497.0635
| 0.7198
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H25N3O3/c1-5-27-21(26)20-14(2)15(3)24(16(20)4)19-13-18(22-23(19)11-12-25)17-9-7-6-8-10-17/h6-10,13,25H,5,11-12H2,1-4H3"
|
"InChIKey=ZIPBUKXHCADJPZ-UHFFFAOYSA-N"
|
"49CDD62C5BE9DAEF"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.798
| 3.756
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"B51E4152DB3F2EC2"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][N:6]1[CH2:7][CH2:8][OH:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]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([C:2]1=[CH:3][C:4](=[N:5][N:6]1[CH2:7][CH2:8][OH:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]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
| 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!C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2<>C21H25N3O3/c1-5-27-21(26)20-14(2)15(3)24(16(20)4)19-13-18(22-23(19)11-12-25)17-9-7-6-8-10-17/h6-10,13,25H,5,11-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VWHSJZHUWWEFAC-UHFFFAOYSA-N--ZIPBUKXHCADJPZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IOLVSDFHSX-ZIPBUKXHCA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OQOJTFIUVNYBERNEM-NUHFFFADPSCTJSA"
|
"90DB79BC030D0D99"
|
"NC1=CC(=N[N]1CCO)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-09077"
|
"InChI=1S/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2"
|
"InChIKey=VWHSJZHUWWEFAC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09077"
|
"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
| 587
|
"DEACDA28539ACA72_0F40CC332034D122_1031_UN"
|
"DEACDA28539ACA72"
|
"[N]3(C1=CC(=N[N]1CCO)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H25N3O3"
| 379.4578
| 7
| 1
| 4
| 69.28
| 0.3636
| 539.12
| 0.71
| 0.3333
|
1 0
| 4
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H25N3O3/c1-3-28-22(27)21-15(2)25(19-11-7-10-17(19)21)20-14-18(23-24(20)12-13-26)16-8-5-4-6-9-16/h4-6,8-9,14,26H,3,7,10-13H2,1-2H3"
|
"InChIKey=KHZWEYGTRVVSRM-UHFFFAOYSA-N"
|
"DEACDA28539ACA72"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.606
| 3.796
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"6432F0C70E028B8F"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][N:6]1[CH2:7][CH2:8][OH:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]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([C:2]1=[CH:3][C:4](=[N:5][N:6]1[CH2:7][CH2:8][OH:9])[C:10]2=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]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
| 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/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H25N3O3/c1-3-28-22(27)21-15(2)25(19-11-7-10-17(19)21)20-14-18(23-24(20)12-13-26)16-8-5-4-6-9-16/h4-6,8-9,14,26H,3,7,10-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-VWHSJZHUWWEFAC-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--KHZWEYGTRVVSRM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BMJLKOLQAQ-KHZWEYGTRV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LUOUIYBATFYVILZHG-NUHFFFADPSCTJSA"
|
"90DB79BC030D0D99"
|
"NC1=CC(=N[N]1CCO)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-09077"
|
"InChI=1S/C11H13N3O/c12-11-8-10(13-14(11)6-7-15)9-4-2-1-3-5-9/h1-5,8,15H,6-7,12H2"
|
"InChIKey=VWHSJZHUWWEFAC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09077"
|
"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
| 588
|
"8B01F4ED54EC727C_1AA58868CC37CB57_1031_UN"
|
"8B01F4ED54EC727C"
|
"CN(C)C(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)C2=CC=CS2"
|
"C18H26N2O2S"
| 334.4756
| 7
| 0
| 4
| 62.71
| 0.5
| 404.4828
| 0.7001
| 0
|
1 0
| 4
| 23
|
"1 0 1 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H26N2O2S/c1-7-22-18(21)17-12(2)13(3)20(14(17)4)11-15(19(5)6)16-9-8-10-23-16/h8-10,15H,7,11H2,1-6H3"
|
"InChIKey=CLDMMQNXNXFXOD-UHFFFAOYSA-N"
|
"8B01F4ED54EC727C"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.744
| null | 35
|
"ester 35"
|
"194CC364CBDE5F5E"
|
"[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[C:7]1=[CH:8][CH:9]=[CH:10][S:11]1.[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>>[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:34](=[C:32]([C:31](=[C:37]1[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36])[C:7]2=[CH:8][CH:9]=[CH:10][S:11]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!C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3<>C18H26N2O2S/c1-7-22-18(21)17-12(2)13(3)20(14(17)4)11-15(19(5)6)16-9-8-10-23-16/h8-10,15H,7,11H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RVHCVEZJFGCTCX-UHFFFAOYSA-N--CLDMMQNXNXFXOD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SGCZXKLIAC-CLDMMQNXNX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QQWWEZWOPLJJFHLYQ-NUHFFFADPSCTJSA"
|
"C36A7D251576E470"
|
"CN(C)C(CN)C1=CC=CS1"
|
ENAMINE2019Q4
|
"EN300-07191"
|
"InChI=1S/C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3"
|
"InChIKey=RVHCVEZJFGCTCX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07191"
|
"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
| 589
|
"4869F4BB949C2B12_5CF1C8AA364F38CB_1031_UN"
|
"4869F4BB949C2B12"
|
"CN(C)C(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C3=CC=CS3"
|
"C19H26N2O2S"
| 346.4866
| 7
| 0
| 4
| 62.71
| 0.5263
| 445.0827
| 0.693
| 0
|
1 0
| 4
| 24
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H26N2O2S/c1-5-23-19(22)18-13(2)21(15-9-6-8-14(15)18)12-16(20(3)4)17-10-7-11-24-17/h7,10-11,16H,5-6,8-9,12H2,1-4H3"
|
"InChIKey=FCHCGTUZZCLCSN-UHFFFAOYSA-N"
|
"4869F4BB949C2B12"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.552
| null | 35
|
"ester 35"
|
"984443BA3EEEDDDF"
|
"[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][NH2:6])[C:7]1=[CH:8][CH:9]=[CH:10][S:11]1.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]2[CH2:33][CH2:34][CH2:35][C:36]2=O)[C:38]([CH3:40])=O>>[CH3:1][N:2]([CH3:3])[CH:4]([CH2:5][N:6]1[C:36]2=[C:32]([C:31](=[C:38]1[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]2)[C:7]3=[CH:8][CH:9]=[CH:10][S:11]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!C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3<>C19H26N2O2S/c1-5-23-19(22)18-13(2)21(15-9-6-8-14(15)18)12-16(20(3)4)17-10-7-11-24-17/h7,10-11,16H,5-6,8-9,12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-RVHCVEZJFGCTCX-UHFFFAOYSA-N--FCHCGTUZZCLCSN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PTIFXGBHXJ-FCHCGTUZZC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HJWDOODOQVIRSCAIT-NUHFFFADPSCTJSA"
|
"C36A7D251576E470"
|
"CN(C)C(CN)C1=CC=CS1"
|
ENAMINE2019Q4
|
"EN300-07191"
|
"InChI=1S/C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3"
|
"InChIKey=RVHCVEZJFGCTCX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07191"
|
"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
| 590
|
"112D8269E78C4104_29D0AE99C2344D5C_1031_UN"
|
"112D8269E78C4104"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC(=C(C=C3)C)C"
|
"C25H29NO4S"
| 439.5684
| 8
| 0
| 5
| 85.77
| 0.36
| 643.0115
| 0.4345
| 0.3333
|
0 0
| 5
| 31
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C25H29NO4S/c1-8-29-24(27)21-16(5)17(6)26(18(21)7)23-22(25(28)30-9-2)20(13-31-23)19-11-10-14(3)15(4)12-19/h10-13H,8-9H2,1-7H3"
|
"InChIKey=LQHVDJBEWLVPQT-UHFFFAOYSA-N"
|
"112D8269E78C4104"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.02
| null | 110
|
"ester 70 unfavorable_heavy_atom_count 40"
|
"171754941A599EA8"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]2)[CH3:18])[CH3:19].[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][O:3][C:4](=[O:5])[C:6]2=[C: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])[S:9][CH:10]=[C:11]2[C:12]3=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]3)[CH3:18])[CH3:19]"
|
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!C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3<>C25H29NO4S/c1-8-29-24(27)21-16(5)17(6)26(18(21)7)23-22(25(28)30-9-2)20(13-31-23)19-11-10-14(3)15(4)12-19/h10-13H,8-9H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KLIHUUITIBDJMQ-UHFFFAOYSA-N--LQHVDJBEWLVPQT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GCXFPQBSZL-LQHVDJBEWL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WTFXQHRKYMTAQKUDF-NUHFFFADPSCTJSA"
|
"F01F5BD41B75627B"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC(=C(C=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-07883"
|
"InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3"
|
"InChIKey=KLIHUUITIBDJMQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07883"
|
"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
| 591
|
"A30B522177032E2A_6F84EE5B384CBEC0_1031_UN"
|
"A30B522177032E2A"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC(=C(C=C4)C)C"
|
"C26H29NO4S"
| 451.5794
| 8
| 0
| 5
| 85.77
| 0.3846
| 686.738
| 0.4329
| 0.3333
|
0 0
| 5
| 32
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C26H29NO4S/c1-6-30-25(28)22-17(5)27(21-10-8-9-19(21)22)24-23(26(29)31-7-2)20(14-32-24)18-12-11-15(3)16(4)13-18/h11-14H,6-10H2,1-5H3"
|
"InChIKey=INXXMPXANPWQPI-UHFFFAOYSA-N"
|
"A30B522177032E2A"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.828
| null | 117
|
"ester 70 unfavorable_heavy_atom_count 46.6667"
|
"53249433AC95C52A"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]2)[CH3:18])[CH3:19].[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][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C: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)[S:9][CH:10]=[C:11]3[C:12]4=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]4)[CH3:18])[CH3:19]"
|
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!C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3<>C26H29NO4S/c1-6-30-25(28)22-17(5)27(21-10-8-9-19(21)22)24-23(26(29)31-7-2)20(14-32-24)18-12-11-15(3)16(4)13-18/h11-14H,6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KLIHUUITIBDJMQ-UHFFFAOYSA-N--INXXMPXANPWQPI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SVERPVVMRX-INXXMPXANP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KAEUMTASFNBBKJVHL-NUHFFFADPSCTJSA"
|
"F01F5BD41B75627B"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC(=C(C=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-07883"
|
"InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3"
|
"InChIKey=KLIHUUITIBDJMQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07883"
|
"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
| 592
|
"B1849F3E470A3B14_D5FBA0F62D7D701C_1031_UN"
|
"B1849F3E470A3B14"
|
"CCOC1=C(C=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H25NO3"
| 315.4114
| 7
| 0
| 3
| 40.46
| 0.4211
| 386.811
| 0.7635
| 0.5
|
0 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H25NO3/c1-6-22-17-11-9-8-10-16(17)12-20-14(4)13(3)18(15(20)5)19(21)23-7-2/h8-11H,6-7,12H2,1-5H3"
|
"InChIKey=BFYUDRWZEIKMDK-UHFFFAOYSA-N"
|
"B1849F3E470A3B14"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.064
| 3.974
| 35
|
"ester 35"
|
"6DE53D1546D20C69"
|
"[CH3:1][CH2:2][O:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][NH2:11].[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][CH2:2][O:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][N:11]2[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!C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3<>C19H25NO3/c1-6-22-17-11-9-8-10-16(17)12-20-14(4)13(3)18(15(20)5)19(21)23-7-2/h8-11H,6-7,12H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LAUPTNYHVCVPFH-UHFFFAOYSA-N--BFYUDRWZEIKMDK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LDYQCIARZY-BFYUDRWZEI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NWRDJGVLAXVMJYWPF-NUHFFFADPSCTJSA"
|
"0C3455BBF43C5F3B"
|
"CCOC1=C(C=CC=C1)CN"
|
ENAMINE2019Q4
|
"EN300-52538"
|
"InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3"
|
"InChIKey=LAUPTNYHVCVPFH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52538"
|
"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
| 593
|
"E9F49517AEB9E4F6_93AFE034D7058380_1031_UN"
|
"E9F49517AEB9E4F6"
|
"CCOC1=C(C=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H25NO3"
| 327.4224
| 7
| 0
| 3
| 40.46
| 0.45
| 427.107
| 0.7636
| 0.5
|
0 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO3/c1-4-23-18-12-7-6-9-15(18)13-21-14(3)19(20(22)24-5-2)16-10-8-11-17(16)21/h6-7,9,12H,4-5,8,10-11,13H2,1-3H3"
|
"InChIKey=FEKABGSZPYBXFG-UHFFFAOYSA-N"
|
"E9F49517AEB9E4F6"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.872
| 4.014
| 35
|
"ester 35"
|
"808D943714EC94DA"
|
"[CH3:1][CH2:2][O:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][NH2:11].[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>>[CH3:1][CH2:2][O:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[CH2:10][N:11]2[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!C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3<>C20H25NO3/c1-4-23-18-12-7-6-9-15(18)13-21-14(3)19(20(22)24-5-2)16-10-8-11-17(16)21/h6-7,9,12H,4-5,8,10-11,13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LAUPTNYHVCVPFH-UHFFFAOYSA-N--FEKABGSZPYBXFG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RKYHKTNKUY-FEKABGSZPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DNVQQRQXBIYKLACEL-NUHFFFADPSCTJSA"
|
"0C3455BBF43C5F3B"
|
"CCOC1=C(C=CC=C1)CN"
|
ENAMINE2019Q4
|
"EN300-52538"
|
"InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3"
|
"InChIKey=LAUPTNYHVCVPFH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52538"
|
"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
| 594
|
"83001F8AC1F9D59B_2A64A5693BECBD96_1031_UN"
|
"83001F8AC1F9D59B"
|
"[N]1(CC(F)(F)F)C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C12H16F3NO2"
| 263.2591
| 4
| 0
| 5
| 31.23
| 0.5833
| 306.1879
| 0.8253
| 0
|
0 0
| 5
| 18
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C12H16F3NO2/c1-5-18-11(17)10-7(2)8(3)16(9(10)4)6-12(13,14)15/h5-6H2,1-4H3"
|
"InChIKey=URQHAFPLJLWBST-UHFFFAOYSA-N"
|
"83001F8AC1F9D59B"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.441
| 2.681
| 35
|
"ester 35"
|
"58C934F9703E2D41"
|
"[NH2:1][CH2:2][C:3]([F:4])([F:5])[F:6].[CH3:11][CH2:12][O:13][C:14](=[O:15])[CH:16]([CH:17]([CH3:18])[C:19]([CH3:21])=O)[C:22]([CH3:24])=O>>[N:1]1([CH2:2][C:3]([F:4])([F:5])[F:6])[C:19](=[C:17]([C:16](=[C:22]1[CH3:24])[C:14]([O:13][CH2:12][CH3:11])=[O:15])[CH3:18])[CH3:21]"
|
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!C2H4F3N/c3-2(4,5)1-6/h1,6H2<>C12H16F3NO2/c1-5-18-11(17)10-7(2)8(3)16(9(10)4)6-12(13,14)15/h5-6H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KIPSRYDSZQRPEA-UHFFFAOYSA-N--URQHAFPLJLWBST-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DLCZMURHMU-URQHAFPLJL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OQVZTLLKGLDRFHNDW-NUHFFFADPSCTJSA"
|
"F3AB5024E2AD92B1"
|
"NCC(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-34159"
|
"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2"
|
"InChIKey=KIPSRYDSZQRPEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34159"
|
"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
| 595
|
"55FED409E35EC342_6C30E5ABC1944E0A_1031_UN"
|
"55FED409E35EC342"
|
"[N]1(CC(F)(F)F)C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C13H16F3NO2"
| 275.2701
| 4
| 0
| 5
| 31.23
| 0.6154
| 345.2703
| 0.836
| 0
|
0 0
| 5
| 19
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C13H16F3NO2/c1-3-19-12(18)11-8(2)17(7-13(14,15)16)10-6-4-5-9(10)11/h3-7H2,1-2H3"
|
"InChIKey=YPHOEENFQQCZEV-UHFFFAOYSA-N"
|
"55FED409E35EC342"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.249
| 2.721
| 35
|
"ester 35"
|
"8F9A9B700E53911D"
|
"[NH2:1][CH2:2][C:3]([F:4])([F:5])[F:6].[CH3:11][CH2:12][O:13][C:14](=[O:15])[CH:16]([CH:17]1[CH2:18][CH2:19][CH2:20][C:21]1=O)[C:23]([CH3:25])=O>>[N:1]1([CH2:2][C:3]([F:4])([F:5])[F:6])[C:21]2=[C:17]([C:16](=[C:23]1[CH3:25])[C:14]([O:13][CH2:12][CH3:11])=[O:15])[CH2:18][CH2:19][CH2:20]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!C2H4F3N/c3-2(4,5)1-6/h1,6H2<>C13H16F3NO2/c1-3-19-12(18)11-8(2)17(7-13(14,15)16)10-6-4-5-9(10)11/h3-7H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KIPSRYDSZQRPEA-UHFFFAOYSA-N--YPHOEENFQQCZEV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JXRFUDNGLJ-YPHOEENFQQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZTDYSDFWRPXRIWHPG-NUHFFFADPSCTJSA"
|
"F3AB5024E2AD92B1"
|
"NCC(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-34159"
|
"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2"
|
"InChIKey=KIPSRYDSZQRPEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34159"
|
"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
| 596
|
"760C66D8CBDDEA06_83370F5199869A93_1031_UN"
|
"760C66D8CBDDEA06"
|
"CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)CCl"
|
"C22H26ClN5O2"
| 427.9327
| 8
| 1
| 6
| 81.93
| 0.3636
| 567.646
| 0.5559
| 0.3333
|
4 0
| 6
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H26ClN5O2/c1-6-16-10-8-9-11-17(16)24-21-25-18(12-23)26-22(27-21)28-14(4)13(3)19(15(28)5)20(29)30-7-2/h8-11H,6-7,12H2,1-5H3,(H,24,25,26,27)"
|
"InChIKey=PIGZABJINLVAHV-UHFFFAOYSA-N"
|
"760C66D8CBDDEA06"
| 0
| 5
| 0
|
""
|
"1 0 0 0 0 0"
| 4.369
| 4.931
| 318
|
"plus 150 ester 35 alkyl_halide 100 unfavorable_heavy_atom_count 33.3333"
|
"DE5F85C01C7A9D3E"
|
"[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[NH2:16])[CH2:17][Cl:18].[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>>[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[N:16]3[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])[CH2:17][Cl:18]"
|
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!C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)<>C22H26ClN5O2/c1-6-16-10-8-9-11-17(16)24-21-25-18(12-23)26-22(27-21)28-14(4)13(3)19(15(28)5)20(29)30-7-2/h8-11H,6-7,12H2,1-5H3,(H,24,25,26,27)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KMWKAMTWYKHTPE-UHFFFAOYSA-N--PIGZABJINLVAHV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XWLSNHYCUC-PIGZABJINL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HTJMYXXEJRZYTCJGJ-NUHFFFADPSCTJSA"
|
"5AF8FA1C40C7B5B4"
|
"CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)N)CCl"
|
ENAMINE2019Q4
|
"EN300-08603"
|
"InChI=1S/C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)"
|
"InChIKey=KMWKAMTWYKHTPE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08603"
|
"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
| 597
|
"D056B2B5AED34AEE_C5634F9363FE690F_1031_UN"
|
"D056B2B5AED34AEE"
|
"CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)CCl"
|
"C23H26ClN5O2"
| 439.9437
| 8
| 1
| 6
| 81.93
| 0.3913
| 610.5159
| 0.5469
| 0.3333
|
4 0
| 6
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H26ClN5O2/c1-4-15-9-6-7-11-17(15)25-22-26-19(13-24)27-23(28-22)29-14(3)20(21(30)31-5-2)16-10-8-12-18(16)29/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,26,27,28)"
|
"InChIKey=OMYXSRCTRYJNFU-UHFFFAOYSA-N"
|
"D056B2B5AED34AEE"
| 0
| 5
| 0
|
""
|
"1 0 0 0 0 0"
| 4.177
| 4.971
| 325
|
"plus 150 ester 35 alkyl_halide 100 unfavorable_heavy_atom_count 40"
|
"CB9C55F07CB1F9A5"
|
"[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[NH2:16])[CH2:17][Cl:18].[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>>[CH3:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10]2=[N:11][C:12](=[N:13][C:14](=[N:15]2)[N:16]3[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)[CH2:17][Cl:18]"
|
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!C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)<>C23H26ClN5O2/c1-4-15-9-6-7-11-17(15)25-22-26-19(13-24)27-23(28-22)29-14(3)20(21(30)31-5-2)16-10-8-12-18(16)29/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,26,27,28)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KMWKAMTWYKHTPE-UHFFFAOYSA-N--OMYXSRCTRYJNFU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PPHSBFFSIO-OMYXSRCTRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UYLPSDQUZOVNFXQDI-NUHFFFADPSCTJSA"
|
"5AF8FA1C40C7B5B4"
|
"CCC1=C(C=CC=C1)NC2=NC(=NC(=N2)N)CCl"
|
ENAMINE2019Q4
|
"EN300-08603"
|
"InChI=1S/C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)"
|
"InChIKey=KMWKAMTWYKHTPE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08603"
|
"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
| 598
|
"C7AC16FFAF19DE76_28C378CCCB96A386_1031_UN"
|
"C7AC16FFAF19DE76"
|
"CC(C)(C)C3CCC1=C(SC(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3"
|
"C23H30N2O2S"
| 398.5622
| 5
| 0
| 4
| 83.26
| 0.5652
| 636.2489
| 0.643
| 0
|
0 0
| 4
| 28
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H30N2O2S/c1-8-27-22(26)20-13(2)14(3)25(15(20)4)21-18(12-24)17-10-9-16(23(5,6)7)11-19(17)28-21/h16H,8-11H2,1-7H3"
|
"InChIKey=FIRRBADNRXNISC-UHFFFAOYSA-N"
|
"C7AC16FFAF19DE76"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.215
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"4F36AA672B4A3ED4"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]2[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[NH2:15])[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>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]3[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[N:15]2[C:43](=[C:41]([C:40](=[C:46]2[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45])[CH2:16]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {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/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3<>C23H30N2O2S/c1-8-27-22(26)20-13(2)14(3)25(15(20)4)21-18(12-24)17-10-9-16(23(5,6)7)11-19(17)28-21/h16H,8-11H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QDIYAWBTKKYATE-UHFFFAOYSA-N--FIRRBADNRXNISC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XAIUPSGQAA-FIRRBADNRX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LKNWHFGFINJKGXIZS-NUHFFFADPSCTJSA"
|
"F10C8D8112D78CA1"
|
"CC(C)(C)C2CCC1=C(SC(=C1C#N)N)C2"
|
ENAMINE2019Q4
|
"EN300-10306"
|
"InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3"
|
"InChIKey=QDIYAWBTKKYATE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10306"
|
"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
| 599
|
"98CF7A7E4E8C5791_6E97380E31EE501A_1031_UN"
|
"98CF7A7E4E8C5791"
|
"CC(C)(C)C4CCC1=C(SC(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4"
|
"C24H30N2O2S"
| 410.5732
| 5
| 0
| 4
| 83.26
| 0.5833
| 680.1035
| 0.6398
| 0
|
0 0
| 4
| 29
|
"1 0 1 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H30N2O2S/c1-6-28-23(27)21-14(2)26(19-9-7-8-17(19)21)22-18(13-25)16-11-10-15(24(3,4)5)12-20(16)29-22/h15H,6-12H2,1-5H3"
|
"InChIKey=IPQAKDAZDDAKBA-UHFFFAOYSA-N"
|
"98CF7A7E4E8C5791"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.023
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"BE1399E559EDFE71"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]2[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[NH2:15])[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>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]4[CH2:6][CH2:7][C:8]1=[C:9]([S:10][C:11](=[C:12]1[C:13]#[N:14])[N:15]2[C:45]3=[C:41]([C:40](=[C:47]2[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]3)[CH2:16]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {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/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3<>C24H30N2O2S/c1-6-28-23(27)21-14(2)26(19-9-7-8-17(19)21)22-18(13-25)16-11-10-15(24(3,4)5)12-20(16)29-22/h15H,6-12H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QDIYAWBTKKYATE-UHFFFAOYSA-N--IPQAKDAZDDAKBA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IQBULYLQEM-IPQAKDAZDD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HSODTIFUAFHQPKPML-NUHFFFADPSCTJSA"
|
"F10C8D8112D78CA1"
|
"CC(C)(C)C2CCC1=C(SC(=C1C#N)N)C2"
|
ENAMINE2019Q4
|
"EN300-10306"
|
"InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3"
|
"InChIKey=QDIYAWBTKKYATE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10306"
|
"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
| 600
|
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