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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"221B2B05FF96F925_CB74EFAE6D73F222_1031_UN"
|
"221B2B05FF96F925"
|
"[N]2(CCOC1=CC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H23NO3"
| 301.3846
| 7
| 0
| 3
| 40.46
| 0.3889
| 354.2414
| 0.7697
| 0.5
|
0 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H23NO3/c1-5-21-18(20)17-13(2)14(3)19(15(17)4)11-12-22-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3"
|
"InChIKey=FYLROLQDWZJHBC-UHFFFAOYSA-N"
|
"221B2B05FF96F925"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.743
| 3.377
| 35
|
"ester 35"
|
"1E85734B24BC00D3"
|
"[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]([CH3:29])[C:30]([CH3:32])=O)[C:33]([CH3:35])=O>>[N:1]2([CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[C:30](=[C:28]([C:27](=[C:33]2[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2<>C18H23NO3/c1-5-21-18(20)17-13(2)14(3)19(15(17)4)11-12-22-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IMLAIXAZMVDRGA-UHFFFAOYSA-N--FYLROLQDWZJHBC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DHEKPHDNAP-FYLROLQDWZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JUHUJRPZPWTBJPPFS-NUHFFFADPSCTJSA"
|
"12BB1AE3B432DD05"
|
"NCCOC1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-16223"
|
"InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2"
|
"InChIKey=IMLAIXAZMVDRGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-16223"
|
"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
| 101
|
"92588EBFD642E60D_8D20AF6C970B01BE_1031_UN"
|
"92588EBFD642E60D"
|
"[N]2(CCOC1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H23NO3"
| 313.3956
| 7
| 0
| 3
| 40.46
| 0.4211
| 394.076
| 0.7715
| 0.5
|
0 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H23NO3/c1-3-22-19(21)18-14(2)20(17-11-7-10-16(17)18)12-13-23-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3"
|
"InChIKey=IILQNJNRPSELLR-UHFFFAOYSA-N"
|
"92588EBFD642E60D"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.551
| 3.417
| 35
|
"ester 35"
|
"53236426771D9B4B"
|
"[NH2:1][CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]2[CH2:29][CH2:30][CH2:31][C:32]2=O)[C:34]([CH3:36])=O>>[N:1]2([CH2:2][CH2:3][O:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[C:32]3=[C:28]([C:27](=[C:34]2[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2<>C19H23NO3/c1-3-22-19(21)18-14(2)20(17-11-7-10-16(17)18)12-13-23-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IMLAIXAZMVDRGA-UHFFFAOYSA-N--IILQNJNRPSELLR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WSPXKOMKQC-IILQNJNRPS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OFVBWBFAUAVDJWABJ-NUHFFFADPSCTJSA"
|
"12BB1AE3B432DD05"
|
"NCCOC1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-16223"
|
"InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2"
|
"InChIKey=IMLAIXAZMVDRGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-16223"
|
"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
| 102
|
"E4252A10B5F807FF_0D69A75862D94C3A_1031_UN"
|
"E4252A10B5F807FF"
|
"[N]3(CCCN2C(=O)NC1(CCCC1)C2=O)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H29N3O4"
| 375.4668
| 7
| 1
| 4
| 80.64
| 0.65
| 602.0342
| 0.7188
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C20H29N3O4/c1-5-27-17(24)16-13(2)14(3)22(15(16)4)11-8-12-23-18(25)20(21-19(23)26)9-6-7-10-20/h5-12H2,1-4H3,(H,21,26)"
|
"InChIKey=VWHQGTGAVHKDRT-UHFFFAOYSA-N"
|
"E4252A10B5F807FF"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2
| 2.208
| 83
|
"acylurea 35 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"8A47E6F21252878B"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15])[C:41](=[C:39]([C:38](=[C:44]3[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)<>C20H29N3O4/c1-5-27-17(24)16-13(2)14(3)22(15(16)4)11-8-12-23-18(25)20(21-19(23)26)9-6-7-10-20/h5-12H2,1-4H3,(H,21,26)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MMXVHUNQNUFIDW-UHFFFAOYSA-N--VWHQGTGAVHKDRT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KQDFNCACHH-VWHQGTGAVH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LNVWHGKWFPOROXXFB-NUHFFFADPSCTJSA"
|
"D4A65215BB98631D"
|
"NCCCN2C(=O)NC1(CCCC1)C2=O"
|
ENAMINE2019Q4
|
"EN300-22478"
|
"InChI=1S/C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)"
|
"InChIKey=MMXVHUNQNUFIDW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-22478"
|
"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
| 103
|
"AB35764E39058DC4_4B3DE79A98A1BFA6_1031_UN"
|
"AB35764E39058DC4"
|
"[N]3(CCCN2C(=O)NC1(CCCC1)C2=O)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H29N3O4"
| 387.4778
| 7
| 1
| 4
| 80.64
| 0.6667
| 645.562
| 0.7044
| 0
|
0 0
| 5
| 28
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 1
| 3
|
"InChI=1S/C21H29N3O4/c1-3-28-18(25)17-14(2)23(16-9-6-8-15(16)17)12-7-13-24-19(26)21(22-20(24)27)10-4-5-11-21/h3-13H2,1-2H3,(H,22,27)"
|
"InChIKey=FXQBUBGSXUYHLN-UHFFFAOYSA-N"
|
"AB35764E39058DC4"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 1.808
| 2.248
| 90
|
"acylurea 35 ester 35 unfavorable_heavy_atom_count 20"
|
"3AAE160DD555485E"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[N:1]3([CH2:2][CH2:3][CH2:4][N:5]2[C:6](=[O:7])[NH:8][C:9]1([CH2:10][CH2:11][CH2:12][CH2:13]1)[C:14]2=[O:15])[C:43]4=[C:39]([C:38](=[C:45]3[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H29N3O4/c1-3-28-18(25)17-14(2)23(16-9-6-8-15(16)17)12-7-13-24-19(26)21(22-20(24)27)10-4-5-11-21/h3-13H2,1-2H3,(H,22,27)/d+"
|
"Long-RInChIKey=SA-FUHFF-MMXVHUNQNUFIDW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--FXQBUBGSXUYHLN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UCNYKOHULK-FXQBUBGSXU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JRRATOIMOTWMAFBGK-NUHFFFADPSCTJSA"
|
"D4A65215BB98631D"
|
"NCCCN2C(=O)NC1(CCCC1)C2=O"
|
ENAMINE2019Q4
|
"EN300-22478"
|
"InChI=1S/C10H17N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-7,11H2,(H,12,15)"
|
"InChIKey=MMXVHUNQNUFIDW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-22478"
|
"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
| 104
|
"361174AC4C6E54F2_D76F8B6656693416_1031_UN"
|
"361174AC4C6E54F2"
|
"[N]4(C1=C(N=C2C=CC=C[N]12)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H23N3O2"
| 373.4536
| 5
| 0
| 3
| 48.53
| 0.2174
| 549.9655
| 0.7138
| 0.3333
|
1 0
| 3
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H23N3O2/c1-5-28-23(27)20-15(2)16(3)26(17(20)4)22-21(18-11-7-6-8-12-18)24-19-13-9-10-14-25(19)22/h6-14H,5H2,1-4H3"
|
"InChIKey=PCNLGMJGEZKEBH-UHFFFAOYSA-N"
|
"361174AC4C6E54F2"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.99
| 5.056
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"769AC47D9D6B3BE6"
|
"[NH2:1][C:2]1=[C:3]([N:4]=[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][N:10]12)[C:11]3=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]3.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[N:1]4([C:2]1=[C:3]([N:4]=[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][N:10]12)[C:11]3=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]3)[C:36](=[C:34]([C:33](=[C:39]4[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H11N3/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H,14H2<>C23H23N3O2/c1-5-28-23(27)20-15(2)16(3)26(17(20)4)22-21(18-11-7-6-8-12-18)24-19-13-9-10-14-25(19)22/h6-14H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RJGJCHYNEWULMZ-UHFFFAOYSA-N--PCNLGMJGEZKEBH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MBGQTALEND-PCNLGMJGEZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YGMFHNQWJOLEHMLFM-NUHFFFADPSCTJSA"
|
"0EA07E2B8F281B31"
|
"NC1=C(N=C2C=CC=C[N]12)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-11541"
|
"InChI=1S/C13H11N3/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H,14H2"
|
"InChIKey=RJGJCHYNEWULMZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11541"
|
"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
| 105
|
"4C178FDB30A8D344_913BCBA4AC11C78A_1031_UN"
|
"4C178FDB30A8D344"
|
"[N]4(C1=C(N=C2C=CC=C[N]12)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H23N3O2"
| 385.4646
| 5
| 0
| 3
| 48.53
| 0.25
| 592.6748
| 0.7012
| 0.3333
|
1 0
| 3
| 29
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C24H23N3O2/c1-3-29-24(28)21-16(2)27(19-13-9-12-18(19)21)23-22(17-10-5-4-6-11-17)25-20-14-7-8-15-26(20)23/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3"
|
"InChIKey=GEBURKLOFRBQRE-UHFFFAOYSA-N"
|
"4C178FDB30A8D344"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.798
| 5.096
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"1229A8259A80C206"
|
"[NH2:1][C:2]1=[C:3]([N:4]=[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][N:10]12)[C:11]3=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]3.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]4[CH2:35][CH2:36][CH2:37][C:38]4=O)[C:40]([CH3:42])=O>>[N:1]4([C:2]1=[C:3]([N:4]=[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][N:10]12)[C:11]3=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]3)[C:38]5=[C:34]([C:33](=[C:40]4[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]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!C13H11N3/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H,14H2<>C24H23N3O2/c1-3-29-24(28)21-16(2)27(19-13-9-12-18(19)21)23-22(17-10-5-4-6-11-17)25-20-14-7-8-15-26(20)23/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-RJGJCHYNEWULMZ-UHFFFAOYSA-N--GEBURKLOFRBQRE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DTQFTJCSAH-GEBURKLOFR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SPJYMJNJDLJCABVZC-NUHFFFADPSCTJSA"
|
"0EA07E2B8F281B31"
|
"NC1=C(N=C2C=CC=C[N]12)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-11541"
|
"InChI=1S/C13H11N3/c14-13-12(10-6-2-1-3-7-10)15-11-8-4-5-9-16(11)13/h1-9H,14H2"
|
"InChIKey=RJGJCHYNEWULMZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11541"
|
"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
| 106
|
"19902145DBE701A2_2F54720A2FE4A1B6_1031_UN"
|
"19902145DBE701A2"
|
"CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C24H29N3O3S"
| 439.5714
| 7
| 1
| 5
| 101.46
| 0.375
| 644.471
| 0.5687
| 0.3333
|
1 0
| 6
| 31
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C24H29N3O3S/c1-8-30-21(28)20-14(2)15(3)27(16(20)4)23-26-19(13-31-23)17-9-11-18(12-10-17)25-22(29)24(5,6)7/h9-13H,8H2,1-7H3,(H,25,29)"
|
"InChIKey=WGHXXYFYKDMWOT-UHFFFAOYSA-N"
|
"19902145DBE701A2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.419
| null | 100
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 40"
|
"38E86103305545E4"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][C:8]1=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]1)[C:14]2=[CH:15][S:16][C:17](=[N:18]2)[NH2:19].[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][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][C:8]1=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]1)[C:14]2=[CH:15][S:16][C:17](=[N:18]2)[N:19]3[C:45](=[C:43]([C:42](=[C:48]3[CH3:50])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH3:44])[CH3:47]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{17 {}}} {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!C14H17N3OS/c1-14(2,3)12(18)16-10-6-4-9(5-7-10)11-8-19-13(15)17-11/h4-8H,1-3H3,(H2,15,17)(H,16,18)<>C24H29N3O3S/c1-8-30-21(28)20-14(2)15(3)27(16(20)4)23-26-19(13-31-23)17-9-11-18(12-10-17)25-22(29)24(5,6)7/h9-13H,8H2,1-7H3,(H,25,29)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LSZIDHLVCNOFBH-UHFFFAOYSA-N--WGHXXYFYKDMWOT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YBIUIEXIVY-WGHXXYFYKD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KJVLTYAVENXSFWGNM-NUHFFFADPSCTJSA"
|
"F69B8747F6A58E91"
|
"CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-11389"
|
"InChI=1S/C14H17N3OS/c1-14(2,3)12(18)16-10-6-4-9(5-7-10)11-8-19-13(15)17-11/h4-8H,1-3H3,(H2,15,17)(H,16,18)"
|
"InChIKey=LSZIDHLVCNOFBH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11389"
|
"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
| 107
|
"548B34236CF7099E_690032C8D59C522A_1031_UN"
|
"548B34236CF7099E"
|
"CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C25H29N3O3S"
| 451.5824
| 7
| 1
| 5
| 101.46
| 0.4
| 688.4098
| 0.5594
| 0.3333
|
1 0
| 6
| 32
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C25H29N3O3S/c1-6-31-22(29)21-15(2)28(20-9-7-8-18(20)21)24-27-19(14-32-24)16-10-12-17(13-11-16)26-23(30)25(3,4)5/h10-14H,6-9H2,1-5H3,(H,26,30)"
|
"InChIKey=AETWUMNWBVRUAS-UHFFFAOYSA-N"
|
"548B34236CF7099E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.227
| null | 107
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 46.6667"
|
"802CB51C18E4822D"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][C:8]1=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]1)[C:14]2=[CH:15][S:16][C:17](=[N:18]2)[NH2:19].[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][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][C:8]1=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]1)[C:14]2=[CH:15][S:16][C:17](=[N:18]2)[N:19]3[C:47]4=[C:43]([C:42](=[C:49]3[CH3:51])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH2:44][CH2:45][CH2:46]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{17 {}}} {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!C14H17N3OS/c1-14(2,3)12(18)16-10-6-4-9(5-7-10)11-8-19-13(15)17-11/h4-8H,1-3H3,(H2,15,17)(H,16,18)<>C25H29N3O3S/c1-6-31-22(29)21-15(2)28(20-9-7-8-18(20)21)24-27-19(14-32-24)16-10-12-17(13-11-16)26-23(30)25(3,4)5/h10-14H,6-9H2,1-5H3,(H,26,30)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LSZIDHLVCNOFBH-UHFFFAOYSA-N--AETWUMNWBVRUAS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZTBRYNWKHF-AETWUMNWBV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XRKARMFCOFKUGTKZU-NUHFFFADPSCTJSA"
|
"F69B8747F6A58E91"
|
"CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-11389"
|
"InChI=1S/C14H17N3OS/c1-14(2,3)12(18)16-10-6-4-9(5-7-10)11-8-19-13(15)17-11/h4-8H,1-3H3,(H2,15,17)(H,16,18)"
|
"InChIKey=LSZIDHLVCNOFBH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11389"
|
"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
| 108
|
"7F18473580804A29_954EC704A07CB013_1031_UN"
|
"7F18473580804A29"
|
"COC1=N[NH]C(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H18N4O3"
| 302.3322
| 5
| 1
| 5
| 92.93
| 0.4
| 462.949
| 0.9116
| 0
|
1 0
| 6
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H18N4O3/c1-6-22-15(20)12-8(2)9(3)19(10(12)4)13-11(7-16)14(21-5)18-17-13/h6H2,1-5H3,(H,17,18)"
|
"InChIKey=YAAFWUYTQXTEGB-UHFFFAOYSA-N"
|
"AB7454BA9031F79F"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.725
| 2.402
| 35
|
"ester 35"
|
"D6FC92DF42F84882"
|
"[CH3:1][O:2][C:3]1=[N:4][NH:5][C:7](=[C:8]1[C:9]#[N:10])[NH2:11].[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][O:2][C:3]1=[N:4][NH:5][C:7](=[C:8]1[C:9]#[N:10])[N:11]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C5H6N4O/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)<>C15H18N4O3/c1-6-22-15(20)12-8(2)9(3)19(10(12)4)13-11(7-16)14(21-5)18-17-13/h6H2,1-5H3,(H,17,18)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LBMAZPZMEWQBPR-UHFFFAOYSA-N--YAAFWUYTQXTEGB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PECZYFJGAG-YAAFWUYTQX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XYFKPDRVYSVKCZKEO-NUHFFFADPSCTJSA"
|
"4C813249793D9F34"
|
"COC1=N[NH]C(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-36977"
|
"InChI=1S/C5H6N4O/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)"
|
"InChIKey=LBMAZPZMEWQBPR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-36977"
|
"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
| 109
|
"4A25CBB13852DC99_D31A87C65A04438F_1031_UN"
|
"4A25CBB13852DC99"
|
"COC1=N[NH]C(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H18N4O3"
| 314.3432
| 5
| 1
| 5
| 92.93
| 0.4375
| 504.7989
| 0.9106
| 0
|
1 0
| 6
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H18N4O3/c1-4-23-16(21)13-9(2)20(12-7-5-6-10(12)13)14-11(8-17)15(22-3)19-18-14/h4-7H2,1-3H3,(H,18,19)"
|
"InChIKey=LDCUMPHOWAJQHV-UHFFFAOYSA-N"
|
"63FF7046B58928EF"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.533
| 2.442
| 35
|
"ester 35"
|
"8EA221485543F579"
|
"[CH3:1][O:2][C:3]1=[N:4][NH:5][C:7](=[C:8]1[C:9]#[N:10])[NH2:11].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][O:2][C:3]1=[N:4][NH:5][C:7](=[C:8]1[C:9]#[N:10])[N:11]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C5H6N4O/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)<>C16H18N4O3/c1-4-23-16(21)13-9(2)20(12-7-5-6-10(12)13)14-11(8-17)15(22-3)19-18-14/h4-7H2,1-3H3,(H,18,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LBMAZPZMEWQBPR-UHFFFAOYSA-N--LDCUMPHOWAJQHV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZTLHUWYNAU-LDCUMPHOWA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IBZCXHXCVXGLFMSKO-NUHFFFADPSCTJSA"
|
"4C813249793D9F34"
|
"COC1=N[NH]C(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-36977"
|
"InChI=1S/C5H6N4O/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)"
|
"InChIKey=LBMAZPZMEWQBPR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-36977"
|
"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
| 110
|
"3999D14F1096D1FC_6567E05221F10551_1031_UN"
|
"3999D14F1096D1FC"
|
"CC1=CC(=C(C)[N]1C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C26H26F3N3O2S"
| 501.5655
| 6
| 0
| 7
| 77.29
| 0.3077
| 755.8439
| 0.3409
| 0.25
|
1 0
| 7
| 35
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C26H26F3N3O2S/c1-7-34-24(33)23-15(3)16(4)32(18(23)6)25-30-22(13-35-25)21-11-14(2)31(17(21)5)20-10-8-9-19(12-20)26(27,28)29/h8-13H,7H2,1-6H3"
|
"InChIKey=STFJAYKDOWJGTO-UHFFFAOYSA-N"
|
"3999D14F1096D1FC"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.4
| null | 102
|
"ester 35 unfavorable_heavy_atom_count 66.6667"
|
"2CA8859801B94D50"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[C:14]([F:15])([F:16])[F:17])[C:18]3=[CH:19][S:20][C:21](=[N:22]3)[NH2:23].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[C:14]([F:15])([F:16])[F:17])[C:18]3=[CH:19][S:20][C:21](=[N:22]3)[N:23]4[C:46](=[C:44]([C:43](=[C:49]4[CH3:51])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH3:45])[CH3:48]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{21 {}}} {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!C16H14F3N3S/c1-9-6-13(14-8-23-15(20)21-14)10(2)22(9)12-5-3-4-11(7-12)16(17,18)19/h3-8H,1-2H3,(H2,20,21)<>C26H26F3N3O2S/c1-7-34-24(33)23-15(3)16(4)32(18(23)6)25-30-22(13-35-25)21-11-14(2)31(17(21)5)20-10-8-9-19(12-20)26(27,28)29/h8-13H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PNJJOEGWHJLWLL-UHFFFAOYSA-N--STFJAYKDOWJGTO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DJVAUWJVQU-STFJAYKDOW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GOEUEYMRAFFZMUWMX-NUHFFFADPSCTJSA"
|
"BCA8151FF8B02A76"
|
"CC1=CC(=C(C)[N]1C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07698"
|
"InChI=1S/C16H14F3N3S/c1-9-6-13(14-8-23-15(20)21-14)10(2)22(9)12-5-3-4-11(7-12)16(17,18)19/h3-8H,1-2H3,(H2,20,21)"
|
"InChIKey=PNJJOEGWHJLWLL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07698"
|
"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
| 111
|
"F5B81EE00891A704_2333A090DB89F6CD_1031_UN"
|
"F5B81EE00891A704"
|
"CC1=CC(=C(C)[N]1C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C27H26F3N3O2S"
| 513.5765
| 6
| 0
| 7
| 77.29
| 0.3333
| 800.7158
| 0.3393
| 0.25
|
1 0
| 7
| 36
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C27H26F3N3O2S/c1-5-35-25(34)24-17(4)33(23-11-7-10-20(23)24)26-31-22(14-36-26)21-12-15(2)32(16(21)3)19-9-6-8-18(13-19)27(28,29)30/h6,8-9,12-14H,5,7,10-11H2,1-4H3"
|
"InChIKey=NTCUQUAUAXLPGO-UHFFFAOYSA-N"
|
"F5B81EE00891A704"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.208
| null | 108
|
"ester 35 unfavorable_heavy_atom_count 73.3333"
|
"90873AA195557188"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[C:14]([F:15])([F:16])[F:17])[C:18]3=[CH:19][S:20][C:21](=[N:22]3)[NH2:23].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]4[CH2:45][CH2:46][CH2:47][C:48]4=O)[C:50]([CH3:52])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]2)[C:14]([F:15])([F:16])[F:17])[C:18]3=[CH:19][S:20][C:21](=[N:22]3)[N:23]4[C:48]5=[C:44]([C:43](=[C:50]4[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{21 {}}} {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!C16H14F3N3S/c1-9-6-13(14-8-23-15(20)21-14)10(2)22(9)12-5-3-4-11(7-12)16(17,18)19/h3-8H,1-2H3,(H2,20,21)<>C27H26F3N3O2S/c1-5-35-25(34)24-17(4)33(23-11-7-10-20(23)24)26-31-22(14-36-26)21-12-15(2)32(16(21)3)19-9-6-8-18(13-19)27(28,29)30/h6,8-9,12-14H,5,7,10-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PNJJOEGWHJLWLL-UHFFFAOYSA-N--NTCUQUAUAXLPGO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PCZJFMLKIG-NTCUQUAUAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DWHYWNAAOWWZEJWCI-NUHFFFADPSCTJSA"
|
"BCA8151FF8B02A76"
|
"CC1=CC(=C(C)[N]1C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07698"
|
"InChI=1S/C16H14F3N3S/c1-9-6-13(14-8-23-15(20)21-14)10(2)22(9)12-5-3-4-11(7-12)16(17,18)19/h3-8H,1-2H3,(H2,20,21)"
|
"InChIKey=PNJJOEGWHJLWLL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07698"
|
"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
| 112
|
"1D327F1D5F19E635_807180D150A75CB0_1031_UN"
|
"1D327F1D5F19E635"
|
"CC1=CC(=C(C)[N]1CC2=C(C=CC=C2)Cl)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C26H28ClN3O2S"
| 482.0391
| 7
| 0
| 4
| 77.29
| 0.3077
| 683.9224
| 0.3455
| 0.25
|
1 0
| 4
| 33
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C26H28ClN3O2S/c1-7-32-25(31)24-16(3)17(4)30(19(24)6)26-28-23(14-33-26)21-12-15(2)29(18(21)5)13-20-10-8-9-11-22(20)27/h8-12,14H,7,13H2,1-6H3"
|
"InChIKey=VDEUHPDFNQSMSQ-UHFFFAOYSA-N"
|
"1D327F1D5F19E635"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.241
| null | 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"742AFDD7DD2921B4"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[C:16]3=[CH:17][S:18][C:19](=[N:20]3)[NH2:21].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[C:16]3=[CH:17][S:18][C:19](=[N:20]3)[N:21]4[C:46](=[C:44]([C:43](=[C:49]4[CH3:51])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH3:45])[CH3:48]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{19 {}}} {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!C16H16ClN3S/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,19)<>C26H28ClN3O2S/c1-7-32-25(31)24-16(3)17(4)30(19(24)6)26-28-23(14-33-26)21-12-15(2)29(18(21)5)13-20-10-8-9-11-22(20)27/h8-12,14H,7,13H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ABLKIUUMAGHYIY-UHFFFAOYSA-N--VDEUHPDFNQSMSQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YKNBLVCRGD-VDEUHPDFNQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XOAYEFWTQHXXCWQPY-NUHFFFADPSCTJSA"
|
"59BE759C89E67397"
|
"CC1=CC(=C(C)[N]1CC2=C(C=CC=C2)Cl)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-10931"
|
"InChI=1S/C16H16ClN3S/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,19)"
|
"InChIKey=ABLKIUUMAGHYIY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10931"
|
"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
| 113
|
"EEE635519AB9AE41_C625C013AADFAF2C_1031_UN"
|
"EEE635519AB9AE41"
|
"CC1=CC(=C(C)[N]1CC2=C(C=CC=C2)Cl)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C27H28ClN3O2S"
| 494.0501
| 7
| 0
| 4
| 77.29
| 0.3333
| 727.9888
| 0.344
| 0.25
|
1 0
| 4
| 34
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C27H28ClN3O2S/c1-5-33-26(32)25-18(4)31(24-12-8-10-20(24)25)27-29-23(15-34-27)21-13-16(2)30(17(21)3)14-19-9-6-7-11-22(19)28/h6-7,9,11,13,15H,5,8,10,12,14H2,1-4H3"
|
"InChIKey=XYBZXWMTJYLWJQ-UHFFFAOYSA-N"
|
"EEE635519AB9AE41"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.049
| null | 95
|
"ester 35 unfavorable_heavy_atom_count 60"
|
"37D355613F59E75F"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[C:16]3=[CH:17][S:18][C:19](=[N:20]3)[NH2:21].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]4[CH2:45][CH2:46][CH2:47][C:48]4=O)[C:50]([CH3:52])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[C:10]([CH:11]=[CH:12][CH:13]=[CH:14]2)[Cl:15])[C:16]3=[CH:17][S:18][C:19](=[N:20]3)[N:21]4[C:48]5=[C:44]([C:43](=[C:50]4[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{19 {}}} {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!C16H16ClN3S/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,19)<>C27H28ClN3O2S/c1-5-33-26(32)25-18(4)31(24-12-8-10-20(24)25)27-29-23(15-34-27)21-13-16(2)30(17(21)3)14-19-9-6-7-11-22(19)28/h6-7,9,11,13,15H,5,8,10,12,14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ABLKIUUMAGHYIY-UHFFFAOYSA-N--XYBZXWMTJYLWJQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ASGWQRXWPA-XYBZXWMTJY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MINSMLKGSGUZDYIKQ-NUHFFFADPSCTJSA"
|
"59BE759C89E67397"
|
"CC1=CC(=C(C)[N]1CC2=C(C=CC=C2)Cl)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-10931"
|
"InChI=1S/C16H16ClN3S/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,19)"
|
"InChIKey=ABLKIUUMAGHYIY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10931"
|
"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
| 114
|
"68273814628B936A_00FB36F52115198B_1031_UN"
|
"68273814628B936A"
|
"CC(C)CC[N]1C(=C(C=C1C)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C"
|
"C24H33N3O2S"
| 427.6036
| 8
| 0
| 4
| 77.29
| 0.5
| 588.7983
| 0.4571
| 0
|
1 0
| 4
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C24H33N3O2S/c1-9-29-23(28)22-16(5)17(6)27(19(22)8)24-25-21(13-30-24)20-12-15(4)26(18(20)7)11-10-14(2)3/h12-14H,9-11H2,1-8H3"
|
"InChIKey=VQTKDPVQBZJFEP-UHFFFAOYSA-N"
|
"68273814628B936A"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.767
| null | 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"A16A8DBBC8047EBC"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][N:6]1[C:7](=[C:8]([CH:9]=[C:10]1[CH3:11])[C:12]2=[CH:13][S:14][C:15](=[N:16]2)[NH2:17])[CH3:18].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][N:6]1[C:7](=[C:8]([CH:9]=[C:10]1[CH3:11])[C:12]2=[CH:13][S:14][C:15](=[N:16]2)[N:17]3[C:48](=[C:46]([C:45](=[C:51]3[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[CH3:18]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{15 {}}} {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!C14H21N3S/c1-9(2)5-6-17-10(3)7-12(11(17)4)13-8-18-14(15)16-13/h7-9H,5-6H2,1-4H3,(H2,15,16)<>C24H33N3O2S/c1-9-29-23(28)22-16(5)17(6)27(19(22)8)24-25-21(13-30-24)20-12-15(4)26(18(20)7)11-10-14(2)3/h12-14H,9-11H2,1-8H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AQUPQSKKPQZNIP-UHFFFAOYSA-N--VQTKDPVQBZJFEP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UPZCRPHIBP-VQTKDPVQBZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XICMIYDCRCAIAJYLE-NUHFFFADPSCTJSA"
|
"D934C3B8F85436AC"
|
"CC(C)CC[N]1C(=C(C=C1C)C2=CSC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-11385"
|
"InChI=1S/C14H21N3S/c1-9(2)5-6-17-10(3)7-12(11(17)4)13-8-18-14(15)16-13/h7-9H,5-6H2,1-4H3,(H2,15,16)"
|
"InChIKey=AQUPQSKKPQZNIP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11385"
|
"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
| 115
|
"C629C824C3DBDB05_46AF7637DB6DEA17_1031_UN"
|
"C629C824C3DBDB05"
|
"CC(C)CC[N]1C(=C(C=C1C)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C"
|
"C25H33N3O2S"
| 439.6146
| 8
| 0
| 4
| 77.29
| 0.52
| 631.8884
| 0.4554
| 0
|
1 0
| 4
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C25H33N3O2S/c1-7-30-24(29)23-18(6)28(22-10-8-9-19(22)23)25-26-21(14-31-25)20-13-16(4)27(17(20)5)12-11-15(2)3/h13-15H,7-12H2,1-6H3"
|
"InChIKey=CSVJGIVWJUIBPR-UHFFFAOYSA-N"
|
"C629C824C3DBDB05"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.575
| null | 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"95F9CCFCB9B4B83A"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][N:6]1[C:7](=[C:8]([CH:9]=[C:10]1[CH3:11])[C:12]2=[CH:13][S:14][C:15](=[N:16]2)[NH2:17])[CH3:18].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]3[CH2:47][CH2:48][CH2:49][C:50]3=O)[C:52]([CH3:54])=O>>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][N:6]1[C:7](=[C:8]([CH:9]=[C:10]1[CH3:11])[C:12]2=[CH:13][S:14][C:15](=[N:16]2)[N:17]3[C:50]4=[C:46]([C:45](=[C:52]3[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]4)[CH3:18]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{15 {}}} {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!C14H21N3S/c1-9(2)5-6-17-10(3)7-12(11(17)4)13-8-18-14(15)16-13/h7-9H,5-6H2,1-4H3,(H2,15,16)<>C25H33N3O2S/c1-7-30-24(29)23-18(6)28(22-10-8-9-19(22)23)25-26-21(14-31-25)20-13-16(4)27(17(20)5)12-11-15(2)3/h13-15H,7-12H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AQUPQSKKPQZNIP-UHFFFAOYSA-N--CSVJGIVWJUIBPR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WYMNNQWLIG-CSVJGIVWJU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QLHNRJNMJJAPBNPZI-NUHFFFADPSCTJSA"
|
"D934C3B8F85436AC"
|
"CC(C)CC[N]1C(=C(C=C1C)C2=CSC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-11385"
|
"InChI=1S/C14H21N3S/c1-9(2)5-6-17-10(3)7-12(11(17)4)13-8-18-14(15)16-13/h7-9H,5-6H2,1-4H3,(H2,15,16)"
|
"InChIKey=AQUPQSKKPQZNIP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11385"
|
"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
| 116
|
"A67F6F3B81BDAFB3_9FE39DD77DA4D50F_1031_UN"
|
"A67F6F3B81BDAFB3"
|
"CC(C)[N]1N=CC=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C16H23N3O2"
| 289.3766
| 5
| 0
| 3
| 49.05
| 0.5
| 374.5336
| 0.8312
| 0
|
1 0
| 3
| 21
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H23N3O2/c1-7-21-16(20)15-11(4)12(5)18(13(15)6)14-8-9-17-19(14)10(2)3/h8-10H,7H2,1-6H3"
|
"InChIKey=BPWXPWKZMLELEZ-UHFFFAOYSA-N"
|
"A67F6F3B81BDAFB3"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.532
| 3.684
| 35
|
"ester 35"
|
"A63A8740FDBF14D1"
|
"[CH3:1][CH:2]([CH3:3])[N:4]1[N:5]=[CH:6][CH:7]=[C:8]1[NH2:9].[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>>[CH3:1][CH:2]([CH3:3])[N:4]1[N:5]=[CH:6][CH:7]=[C:8]1[N:9]2[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
| 81
| 0
|
"{product {{8 {}}} {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!C6H11N3/c1-5(2)9-6(7)3-4-8-9/h3-5H,7H2,1-2H3<>C16H23N3O2/c1-7-21-16(20)15-11(4)12(5)18(13(15)6)14-8-9-17-19(14)10(2)3/h8-10H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AHRQLLLOCPXPCS-UHFFFAOYSA-N--BPWXPWKZMLELEZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YOJLPKYZSD-BPWXPWKZML-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XWMCDYYKWZMBDYYWI-NUHFFFADPSCTJSA"
|
"462C689AA4E5FA28"
|
"CC(C)[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-08826"
|
"InChI=1S/C6H11N3/c1-5(2)9-6(7)3-4-8-9/h3-5H,7H2,1-2H3"
|
"InChIKey=AHRQLLLOCPXPCS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08826"
|
"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
| 117
|
"99B2B6903B1F033D_D9B7DD1587DC2693_1031_UN"
|
"99B2B6903B1F033D"
|
"CC(C)[N]1N=CC=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C17H23N3O2"
| 301.3876
| 5
| 0
| 3
| 49.05
| 0.5294
| 414.7082
| 0.8356
| 0
|
1 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H23N3O2/c1-5-22-17(21)16-12(4)19(14-8-6-7-13(14)16)15-9-10-18-20(15)11(2)3/h9-11H,5-8H2,1-4H3"
|
"InChIKey=RHTJERPGUMIHTE-UHFFFAOYSA-N"
|
"99B2B6903B1F033D"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.34
| 3.724
| 35
|
"ester 35"
|
"D5A5606BE3C441D1"
|
"[CH3:1][CH:2]([CH3:3])[N:4]1[N:5]=[CH:6][CH:7]=[C:8]1[NH2:9].[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>>[CH3:1][CH:2]([CH3:3])[N:4]1[N:5]=[CH:6][CH:7]=[C:8]1[N:9]2[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
| 81
| 0
|
"{product {{8 {}}} {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!C6H11N3/c1-5(2)9-6(7)3-4-8-9/h3-5H,7H2,1-2H3<>C17H23N3O2/c1-5-22-17(21)16-12(4)19(14-8-6-7-13(14)16)15-9-10-18-20(15)11(2)3/h9-11H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AHRQLLLOCPXPCS-UHFFFAOYSA-N--RHTJERPGUMIHTE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LIVAIIXZEX-RHTJERPGUM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HSCOBBRWTJWMJQKPS-NUHFFFADPSCTJSA"
|
"462C689AA4E5FA28"
|
"CC(C)[N]1N=CC=C1N"
|
ENAMINE2019Q4
|
"EN300-08826"
|
"InChI=1S/C6H11N3/c1-5(2)9-6(7)3-4-8-9/h3-5H,7H2,1-2H3"
|
"InChIKey=AHRQLLLOCPXPCS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08826"
|
"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
| 118
|
"CEF5A0AED6D584DC_58EF79F93B16D2A4_1031_UN"
|
"CEF5A0AED6D584DC"
|
"CC1=CC(=C(C)[N]1C2=CC=CC=C2)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C25H27N3O2S"
| 433.5672
| 6
| 0
| 4
| 77.29
| 0.28
| 627.8884
| 0.4313
| 0.25
|
1 0
| 4
| 31
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C25H27N3O2S/c1-7-30-24(29)23-16(3)17(4)28(19(23)6)25-26-22(14-31-25)21-13-15(2)27(18(21)5)20-11-9-8-10-12-20/h8-14H,7H2,1-6H3"
|
"InChIKey=BCEITTZINORSNO-UHFFFAOYSA-N"
|
"CEF5A0AED6D584DC"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.475
| null | 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"8A0871492D7BB63A"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][S:16][C:17](=[N:18]3)[NH2:19].[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]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][S:16][C:17](=[N:18]3)[N:19]4[C:43](=[C:41]([C:40](=[C:46]4[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{17 {}}} {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!C15H15N3S/c1-10-8-13(14-9-19-15(16)17-14)11(2)18(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,16,17)<>C25H27N3O2S/c1-7-30-24(29)23-16(3)17(4)28(19(23)6)25-26-22(14-31-25)21-13-15(2)27(18(21)5)20-11-9-8-10-12-20/h8-14H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-COMIFAFOSRUICX-UHFFFAOYSA-N--BCEITTZINORSNO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HXWNFBWPQB-BCEITTZINO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RNOQKMURPQFWGNUJQ-NUHFFFADPSCTJSA"
|
"81208CB4E257FD83"
|
"CC1=CC(=C(C)[N]1C2=CC=CC=C2)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07694"
|
"InChI=1S/C15H15N3S/c1-10-8-13(14-9-19-15(16)17-14)11(2)18(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,16,17)"
|
"InChIKey=COMIFAFOSRUICX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07694"
|
"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
| 119
|
"29BD53F8E2CF5BFA_1EBB393BC16E2138_1031_UN"
|
"29BD53F8E2CF5BFA"
|
"CC1=CC(=C(C)[N]1C2=CC=CC=C2)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C26H27N3O2S"
| 445.5782
| 6
| 0
| 4
| 77.29
| 0.3077
| 671.4574
| 0.4289
| 0.25
|
1 0
| 4
| 32
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H27N3O2S/c1-5-31-25(30)24-18(4)29(23-13-9-12-20(23)24)26-27-22(15-32-26)21-14-16(2)28(17(21)3)19-10-7-6-8-11-19/h6-8,10-11,14-15H,5,9,12-13H2,1-4H3"
|
"InChIKey=HQBULCJEUNKKHA-UHFFFAOYSA-N"
|
"29BD53F8E2CF5BFA"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.283
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 46.6667"
|
"9B833D9409E12D9B"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][S:16][C:17](=[N:18]3)[NH2:19].[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]4[CH2:42][CH2:43][CH2:44][C:45]4=O)[C:47]([CH3:49])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][S:16][C:17](=[N:18]3)[N:19]4[C:45]5=[C:41]([C:40](=[C:47]4[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{17 {}}} {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!C15H15N3S/c1-10-8-13(14-9-19-15(16)17-14)11(2)18(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,16,17)<>C26H27N3O2S/c1-5-31-25(30)24-18(4)29(23-13-9-12-20(23)24)26-27-22(15-32-26)21-14-16(2)28(17(21)3)19-10-7-6-8-11-19/h6-8,10-11,14-15H,5,9,12-13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-COMIFAFOSRUICX-UHFFFAOYSA-N--HQBULCJEUNKKHA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HCXNJUUUSD-HQBULCJEUN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SCRUEOUQGHFMBPCCU-NUHFFFADPSCTJSA"
|
"81208CB4E257FD83"
|
"CC1=CC(=C(C)[N]1C2=CC=CC=C2)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07694"
|
"InChI=1S/C15H15N3S/c1-10-8-13(14-9-19-15(16)17-14)11(2)18(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,16,17)"
|
"InChIKey=COMIFAFOSRUICX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07694"
|
"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
| 120
|
"AFEB09D9B25E4066_943D885472AB9967_1031_UN"
|
"AFEB09D9B25E4066"
|
"[N]3(CC1=CC=C(O1)C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H23NO3"
| 337.4176
| 6
| 0
| 3
| 44.37
| 0.2857
| 448.4221
| 0.6996
| 0.3333
|
0 0
| 3
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H23NO3/c1-5-24-21(23)20-14(2)15(3)22(16(20)4)13-18-11-12-19(25-18)17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3"
|
"InChIKey=PMRNVPFOVZZZQB-UHFFFAOYSA-N"
|
"AFEB09D9B25E4066"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.376
| null | 85
|
"ester 35 furan 50"
|
"97D737CE2C2E3354"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([O:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([O:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:33](=[C:31]([C:30](=[C:36]3[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2<>C21H23NO3/c1-5-24-21(23)20-14(2)15(3)22(16(20)4)13-18-11-12-19(25-18)17-9-7-6-8-10-17/h6-12H,5,13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HQHHWOJYOUTZHZ-UHFFFAOYSA-N--PMRNVPFOVZZZQB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WMZCOMRGZG-PMRNVPFOVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KKNLFYJCTIJDMOAUT-NUHFFFADPSCTJSA"
|
"4DF27D19ABEAB640"
|
"NCC1=CC=C(O1)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-49879"
|
"InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2"
|
"InChIKey=HQHHWOJYOUTZHZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-49879"
|
"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
| 121
|
"C51BC2DFE1A51E2D_D269C89688D36AFB_1031_UN"
|
"C51BC2DFE1A51E2D"
|
"[N]3(CC1=CC=C(O1)C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H23NO3"
| 349.4286
| 6
| 0
| 3
| 44.37
| 0.3182
| 489.779
| 0.6974
| 0.3333
|
0 0
| 3
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H23NO3/c1-3-25-22(24)21-15(2)23(19-11-7-10-18(19)21)14-17-12-13-20(26-17)16-8-5-4-6-9-16/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3"
|
"InChIKey=ZOAAHVFUHIUBRC-UHFFFAOYSA-N"
|
"C51BC2DFE1A51E2D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.184
| null | 92
|
"ester 35 unfavorable_heavy_atom_count 6.66667 furan 50"
|
"B0BC9A529732AD43"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([O:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([O:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:35]4=[C:31]([C:30](=[C:37]3[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H23NO3/c1-3-25-22(24)21-15(2)23(19-11-7-10-18(19)21)14-17-12-13-20(26-17)16-8-5-4-6-9-16/h4-6,8-9,12-13H,3,7,10-11,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HQHHWOJYOUTZHZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ZOAAHVFUHIUBRC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ABARFJHVCW-ZOAAHVFUHI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FELVWRDFKRZGCVIZW-NUHFFFADPSCTJSA"
|
"4DF27D19ABEAB640"
|
"NCC1=CC=C(O1)C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-49879"
|
"InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2"
|
"InChIKey=HQHHWOJYOUTZHZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-49879"
|
"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
| 122
|
"C8B520C288392298_DFBAC84CBBE147CA_1031_UN"
|
"C8B520C288392298"
|
"[N]4(CC(C1=C[NH]C2=C1C=CC=C2)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C26H28N2O2"
| 400.5194
| 7
| 1
| 2
| 47.02
| 0.2692
| 575.3809
| 0.5262
| 0.5
|
0 0
| 3
| 30
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C26H28N2O2/c1-5-30-26(29)25-17(2)18(3)28(19(25)4)16-23(20-11-7-6-8-12-20)22-15-27-24-14-10-9-13-21(22)24/h6-15,23,27H,5,16H2,1-4H3"
|
"InChIKey=QZODOXNLGIGPNW-UHFFFAOYSA-N"
|
"C8B520C288392298"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.445
| 5.262
| 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"9DA11393572605F6"
|
"[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]([CH3:42])[C:43]([CH3:45])=O)[C:46]([CH3:48])=O>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3)[C:43](=[C:41]([C:40](=[C:46]4[CH3:48])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH3:42])[CH3:45]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2<>C26H28N2O2/c1-5-30-26(29)25-17(2)18(3)28(19(25)4)16-23(20-11-7-6-8-12-20)22-15-27-24-14-10-9-13-21(22)24/h6-15,23,27H,5,16H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HEBVBIGUNHPPLF-UHFFFAOYSA-N--QZODOXNLGIGPNW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KIDSPXBKVL-QZODOXNLGI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JEFAPHBVHXEGRUSVL-NUHFFFADPSCTJSA"
|
"06753D0162A068ED"
|
"NCC(C1=C[NH]C2=C1C=CC=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-06366"
|
"InChI=1S/C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2"
|
"InChIKey=HEBVBIGUNHPPLF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06366"
|
"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
| 123
|
"3DFD8F9B9F639C47_99EE888E4199B456_1031_UN"
|
"3DFD8F9B9F639C47"
|
"[N]4(CC(C1=C[NH]C2=C1C=CC=C2)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C27H28N2O2"
| 412.5304
| 7
| 1
| 2
| 47.02
| 0.2963
| 618.3577
| 0.5246
| 0.5
|
0 0
| 3
| 31
|
"1 0 1 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C27H28N2O2/c1-3-31-27(30)26-18(2)29(25-15-9-13-21(25)26)17-23(19-10-5-4-6-11-19)22-16-28-24-14-8-7-12-20(22)24/h4-8,10-12,14,16,23,28H,3,9,13,15,17H2,1-2H3"
|
"InChIKey=WASIKJKGAOQLSK-UHFFFAOYSA-N"
|
"3DFD8F9B9F639C47"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.253
| 5.302
| 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"C42B2F72FEBD19B3"
|
"[NH2:1][CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH:40]([CH:41]4[CH2:42][CH2:43][CH2:44][C:45]4=O)[C:47]([CH3:49])=O>>[N:1]4([CH2:2][CH:3]([C:4]1=[CH:5][NH:6][C:8]2=[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3)[C:45]5=[C:41]([C:40](=[C:47]4[CH3:49])[C:38]([O:37][CH2:36][CH3:35])=[O:39])[CH2:42][CH2:43][CH2:44]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!C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2<>C27H28N2O2/c1-3-31-27(30)26-18(2)29(25-15-9-13-21(25)26)17-23(19-10-5-4-6-11-19)22-16-28-24-14-8-7-12-20(22)24/h4-8,10-12,14,16,23,28H,3,9,13,15,17H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HEBVBIGUNHPPLF-UHFFFAOYSA-N--WASIKJKGAOQLSK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XAMQVNMSJF-WASIKJKGAO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VMDYGEYUGJDUSVNCN-NUHFFFADPSCTJSA"
|
"06753D0162A068ED"
|
"NCC(C1=C[NH]C2=C1C=CC=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-06366"
|
"InChI=1S/C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2"
|
"InChIKey=HEBVBIGUNHPPLF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06366"
|
"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
| 124
|
"18E08A06647F0F4E_ECA0C5F52316F001_1031_UN"
|
"18E08A06647F0F4E"
|
"CCOC(=O)C1=C(N=C(N=C1)SC)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H23N3O4S"
| 377.4574
| 8
| 0
| 7
| 108.61
| 0.4444
| 506.8279
| 0.6969
| 0
|
2 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H23N3O4S/c1-7-24-16(22)13-9-19-18(26-6)20-15(13)21-11(4)10(3)14(12(21)5)17(23)25-8-2/h9H,7-8H2,1-6H3"
|
"InChIKey=FXEHJWHDWNFXLT-UHFFFAOYSA-N"
|
"18E08A06647F0F4E"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.207
| 3.439
| 167
|
"plus 50 alkylthio_N_aromatic 40 ester 70 unfavorable_heavy_atom_count 6.66667"
|
"BAC3A3F3D7D1DD3B"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH3:13])[NH2:14].[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH3:13])[N:14]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]"
|
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!C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)<>C18H23N3O4S/c1-7-24-16(22)13-9-19-18(26-6)20-15(13)21-11(4)10(3)14(12(21)5)17(23)25-8-2/h9H,7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QINRQIZOBCQKAZ-UHFFFAOYSA-N--FXEHJWHDWNFXLT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LIFHZVJWNW-FXEHJWHDWN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JKVOJOYOGPMQITLHM-NUHFFFADPSCTJSA"
|
"356F30B8FA57DF26"
|
"CCOC(=O)C1=C(N=C(N=C1)SC)N"
|
ENAMINE2019Q4
|
"EN300-11207"
|
"InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)"
|
"InChIKey=QINRQIZOBCQKAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11207"
|
"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
| 125
|
"9E3EFA5B611DC53E_AAF48537D96E039D_1031_UN"
|
"9E3EFA5B611DC53E"
|
"CCOC(=O)C1=C(N=C(N=C1)SC)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H23N3O4S"
| 389.4684
| 8
| 0
| 7
| 108.61
| 0.4737
| 549.0478
| 0.6846
| 0
|
2 0
| 7
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H23N3O4S/c1-5-25-17(23)13-10-20-19(27-4)21-16(13)22-11(3)15(18(24)26-6-2)12-8-7-9-14(12)22/h10H,5-9H2,1-4H3"
|
"InChIKey=ORUQJKZACLCVJY-UHFFFAOYSA-N"
|
"9E3EFA5B611DC53E"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.015
| 3.479
| 173
|
"plus 50 alkylthio_N_aromatic 40 ester 70 unfavorable_heavy_atom_count 13.3333"
|
"2D12E30236AB13C1"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH3:13])[NH2:14].[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([N:8]=[C:9]([N:10]=[CH:11]1)[S:12][CH3:13])[N:14]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"
|
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!C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)<>C19H23N3O4S/c1-5-25-17(23)13-10-20-19(27-4)21-16(13)22-11(3)15(18(24)26-6-2)12-8-7-9-14(12)22/h10H,5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QINRQIZOBCQKAZ-UHFFFAOYSA-N--ORUQJKZACLCVJY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GLWUWQXLTB-ORUQJKZACL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PWDAGEWDGZPOHHJNU-NUHFFFADPSCTJSA"
|
"356F30B8FA57DF26"
|
"CCOC(=O)C1=C(N=C(N=C1)SC)N"
|
ENAMINE2019Q4
|
"EN300-11207"
|
"InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)"
|
"InChIKey=QINRQIZOBCQKAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11207"
|
"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
| 126
|
"89E1E7EFD33D3714_8C0EAA40CAD13225_1031_UN"
|
"89E1E7EFD33D3714"
|
"COC1=CC=C(C=C1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)N3CCCCC3"
|
"C24H34N2O3"
| 398.5442
| 8
| 0
| 4
| 43.7
| 0.5417
| 514.2552
| 0.6552
| 0.5
|
1 0
| 4
| 29
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C24H34N2O3/c1-6-29-24(27)23-17(2)18(3)26(19(23)4)16-22(25-14-8-7-9-15-25)20-10-12-21(28-5)13-11-20/h10-13,22H,6-9,14-16H2,1-5H3"
|
"InChIKey=OOPQEZMALQXCMQ-UHFFFAOYSA-N"
|
"89E1E7EFD33D3714"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.461
| 4.479
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"3F9ACB3ED956B81A"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:48](=[C:46]([C:45](=[C:51]2[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[N:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]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!C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3<>C24H34N2O3/c1-6-29-24(27)23-17(2)18(3)26(19(23)4)16-22(25-14-8-7-9-15-25)20-10-12-21(28-5)13-11-20/h10-13,22H,6-9,14-16H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AJXUGVNIFNKCNF-UHFFFAOYSA-N--OOPQEZMALQXCMQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HHHGKYXSWV-OOPQEZMALQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KCKMJYNUJCLVGURQE-NUHFFFADPSCTJSA"
|
"55C15F0D13901D02"
|
"COC1=CC=C(C=C1)C(CN)N2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-07976"
|
"InChI=1S/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3"
|
"InChIKey=AJXUGVNIFNKCNF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07976"
|
"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
| 127
|
"9FB5524F7324BBA9_CA5AEA8230A9C1B9_1031_UN"
|
"9FB5524F7324BBA9"
|
"COC1=CC=C(C=C1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N4CCCCC4"
|
"C25H34N2O3"
| 410.5552
| 8
| 0
| 4
| 43.7
| 0.56
| 556.597
| 0.6467
| 0.5
|
1 0
| 4
| 30
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C25H34N2O3/c1-4-30-25(28)24-18(2)27(22-10-8-9-21(22)24)17-23(26-15-6-5-7-16-26)19-11-13-20(29-3)14-12-19/h11-14,23H,4-10,15-17H2,1-3H3"
|
"InChIKey=SNHQCEJPDALMCL-UHFFFAOYSA-N"
|
"9FB5524F7324BBA9"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.269
| 4.519
| 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"EA609C39ADC16DD6"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]3[CH2:47][CH2:48][CH2:49][C:50]3=O)[C:52]([CH3:54])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:50]3=[C:46]([C:45](=[C:52]2[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]3)[N:12]4[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]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!C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3<>C25H34N2O3/c1-4-30-25(28)24-18(2)27(22-10-8-9-21(22)24)17-23(26-15-6-5-7-16-26)19-11-13-20(29-3)14-12-19/h11-14,23H,4-10,15-17H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AJXUGVNIFNKCNF-UHFFFAOYSA-N--SNHQCEJPDALMCL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BQVDFRBFBM-SNHQCEJPDA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MSWJRPJFSRJNRHQRT-NUHFFFADPSCTJSA"
|
"55C15F0D13901D02"
|
"COC1=CC=C(C=C1)C(CN)N2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-07976"
|
"InChI=1S/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3"
|
"InChIKey=AJXUGVNIFNKCNF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07976"
|
"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
| 128
|
"5B52BFEE6301474E_4E82E5A75D1E87A8_1031_UN"
|
"5B52BFEE6301474E"
|
"[N]3(C1=NC(=CS1)C2=C(C=CC(=C2)Cl)Cl)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H18Cl2N2O2S"
| 409.3294
| 5
| 0
| 4
| 72.36
| 0.2632
| 511.9308
| 0.5421
| 0.3333
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H18Cl2N2O2S/c1-5-25-18(24)17-10(2)11(3)23(12(17)4)19-22-16(9-26-19)14-8-13(20)6-7-15(14)21/h6-9H,5H2,1-4H3"
|
"InChIKey=IWAIMGAZLYONCV-UHFFFAOYSA-N"
|
"5B52BFEE6301474E"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.662
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"F04F34F736381269"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][C:11](=[CH:12]2)[Cl:13])[Cl:14].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][C:11](=[CH:12]2)[Cl:13])[Cl:14])[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)<>C19H18Cl2N2O2S/c1-5-25-18(24)17-10(2)11(3)23(12(17)4)19-22-16(9-26-19)14-8-13(20)6-7-15(14)21/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GJYLSGQCBJHXEA-UHFFFAOYSA-N--IWAIMGAZLYONCV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ITHPDULJZV-IWAIMGAZLY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MQDZGEYRVUMFCXIUC-NUHFFFADPSCTJSA"
|
"974D10EA845FA88F"
|
"NC1=NC(=CS1)C2=C(C=CC(=C2)Cl)Cl"
|
ENAMINE2019Q4
|
"EN300-02219"
|
"InChI=1S/C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)"
|
"InChIKey=GJYLSGQCBJHXEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02219"
|
"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
| 129
|
"B5A8C9B12766E6BB_08D6A565A7667434_1031_UN"
|
"B5A8C9B12766E6BB"
|
"[N]3(C1=NC(=CS1)C2=C(C=CC(=C2)Cl)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H18Cl2N2O2S"
| 421.3404
| 5
| 0
| 4
| 72.36
| 0.3
| 554.0748
| 0.5406
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H18Cl2N2O2S/c1-3-26-19(25)18-11(2)24(17-6-4-5-13(17)18)20-23-16(10-27-20)14-9-12(21)7-8-15(14)22/h7-10H,3-6H2,1-2H3"
|
"InChIKey=FAZQCHLWWGUDKJ-UHFFFAOYSA-N"
|
"B5A8C9B12766E6BB"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.47
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"C70E6C0FD3577287"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][C:11](=[CH:12]2)[Cl:13])[Cl:14].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][C:11](=[CH:12]2)[Cl:13])[Cl:14])[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)<>C20H18Cl2N2O2S/c1-3-26-19(25)18-11(2)24(17-6-4-5-13(17)18)20-23-16(10-27-20)14-9-12(21)7-8-15(14)22/h7-10H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GJYLSGQCBJHXEA-UHFFFAOYSA-N--FAZQCHLWWGUDKJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XSXHCOXOKX-FAZQCHLWWG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MVCGHJCUBUTTTRNXJ-NUHFFFADPSCTJSA"
|
"974D10EA845FA88F"
|
"NC1=NC(=CS1)C2=C(C=CC(=C2)Cl)Cl"
|
ENAMINE2019Q4
|
"EN300-02219"
|
"InChI=1S/C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)"
|
"InChIKey=GJYLSGQCBJHXEA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02219"
|
"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
| 130
|
"B4EEE4CE66DCC6FA_DCBDD6968DDC50A2_1031_UN"
|
"B4EEE4CE66DCC6FA"
|
"COC1=CC=C(C=C1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)N3CCOCC3"
|
"C23H32N2O4"
| 400.5168
| 8
| 0
| 5
| 52.93
| 0.5217
| 517.0072
| 0.6715
| 0.5
|
1 0
| 5
| 29
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N2O4/c1-6-29-23(26)22-16(2)17(3)25(18(22)4)15-21(24-11-13-28-14-12-24)19-7-9-20(27-5)10-8-19/h7-10,21H,6,11-15H2,1-5H3"
|
"InChIKey=ZVBVICGIXMNRCT-UHFFFAOYSA-N"
|
"B4EEE4CE66DCC6FA"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.197
| 3.022
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"6AC03E1480CBBAAE"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][O:15][CH2:16][CH2:17]2.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:46](=[C:44]([C:43](=[C:49]2[CH3:51])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH3:45])[CH3:48])[N:12]3[CH2:13][CH2:14][O:15][CH2:16][CH2:17]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!C13H20N2O2/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15/h2-5,13H,6-10,14H2,1H3<>C23H32N2O4/c1-6-29-23(26)22-16(2)17(3)25(18(22)4)15-21(24-11-13-28-14-12-24)19-7-9-20(27-5)10-8-19/h7-10,21H,6,11-15H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZDQVUBJFLWWYQA-UHFFFAOYSA-N--ZVBVICGIXMNRCT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YNXGJQVKHW-ZVBVICGIXM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QZHKYZLECFCKGCOTG-NUHFFFADPSCTJSA"
|
"057223DB549D7F85"
|
"COC1=CC=C(C=C1)C(CN)N2CCOCC2"
|
ENAMINE2019Q4
|
"EN300-07197"
|
"InChI=1S/C13H20N2O2/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15/h2-5,13H,6-10,14H2,1H3"
|
"InChIKey=ZDQVUBJFLWWYQA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07197"
|
"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
| 131
|
"C532D68F6E3D9557_9AE9965477A4A33E_1031_UN"
|
"C532D68F6E3D9557"
|
"COC1=CC=C(C=C1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N4CCOCC4"
|
"C24H32N2O4"
| 412.5278
| 8
| 0
| 5
| 52.93
| 0.5417
| 559.4092
| 0.6577
| 0.5
|
1 0
| 5
| 30
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H32N2O4/c1-4-30-24(27)23-17(2)26(21-7-5-6-20(21)23)16-22(25-12-14-29-15-13-25)18-8-10-19(28-3)11-9-18/h8-11,22H,4-7,12-16H2,1-3H3"
|
"InChIKey=MVXIBKBVVZLANM-UHFFFAOYSA-N"
|
"C532D68F6E3D9557"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.005
| 3.062
| 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"2118769557BF1320"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][NH2:11])[N:12]2[CH2:13][CH2:14][O:15][CH2:16][CH2:17]2.[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]3[CH2:45][CH2:46][CH2:47][C:48]3=O)[C:50]([CH3:52])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH:9]([CH2:10][N:11]2[C:48]3=[C:44]([C:43](=[C:50]2[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]3)[N:12]4[CH2:13][CH2:14][O:15][CH2:16][CH2:17]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!C13H20N2O2/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15/h2-5,13H,6-10,14H2,1H3<>C24H32N2O4/c1-4-30-24(27)23-17(2)26(21-7-5-6-20(21)23)16-22(25-12-14-29-15-13-25)18-8-10-19(28-3)11-9-18/h8-11,22H,4-7,12-16H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZDQVUBJFLWWYQA-UHFFFAOYSA-N--MVXIBKBVVZLANM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CSXFFCHGBI-MVXIBKBVVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CISWJBBQJZTBSECLJ-NUHFFFADPSCTJSA"
|
"057223DB549D7F85"
|
"COC1=CC=C(C=C1)C(CN)N2CCOCC2"
|
ENAMINE2019Q4
|
"EN300-07197"
|
"InChI=1S/C13H20N2O2/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15/h2-5,13H,6-10,14H2,1H3"
|
"InChIKey=ZDQVUBJFLWWYQA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07197"
|
"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
| 132
|
"AA12A5AE63AAE285_2CCAF9411CE4F3C8_1031_UN"
|
"AA12A5AE63AAE285"
|
"CC1=N[NH]C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C14H19N3O2"
| 261.323
| 4
| 1
| 3
| 59.91
| 0.4286
| 336.6528
| 0.9084
| 0
|
1 0
| 4
| 19
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C14H19N3O2/c1-6-19-14(18)13-9(3)10(4)17(11(13)5)12-7-8(2)15-16-12/h7H,6H2,1-5H3,(H,15,16)"
|
"InChIKey=VFSLRVYTXQMJPE-UHFFFAOYSA-N"
|
"AA12A5AE63AAE285"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.988
| 2.794
| 35
|
"ester 35"
|
"F1DF643BB7626D87"
|
"[CH3:1][C:2]1=[N:3][NH:4][C:6](=[CH:7]1)[NH2:8].[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][C:2]1=[N:3][NH:4][C:6](=[CH:7]1)[N:8]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/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)<>C14H19N3O2/c1-6-19-14(18)13-9(3)10(4)17(11(13)5)12-7-8(2)15-16-12/h7H,6H2,1-5H3,(H,15,16)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FYTLHYRDGXRYEY-UHFFFAOYSA-N--VFSLRVYTXQMJPE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IKQKPASNXH-VFSLRVYTXQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KMNRMLQDZRKWNNGIT-NUHFFFADPSCTJSA"
|
"F5050C0CC5A5DCEF"
|
"CC1=N[NH]C(=C1)N"
|
ENAMINE2019Q4
|
"EN300-07518"
|
"InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)"
|
"InChIKey=FYTLHYRDGXRYEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07518"
|
"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
| 133
|
"D20256694108237A_6A9EB983E69C0054_1031_UN"
|
"D20256694108237A"
|
"CC1=N[NH]C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C15H19N3O2"
| 273.334
| 4
| 1
| 3
| 59.91
| 0.4667
| 376.1301
| 0.9196
| 0
|
1 0
| 4
| 20
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C15H19N3O2/c1-4-20-15(19)14-10(3)18(12-7-5-6-11(12)14)13-8-9(2)16-17-13/h8H,4-7H2,1-3H3,(H,16,17)"
|
"InChIKey=PKWUGTAJFRCZOR-UHFFFAOYSA-N"
|
"D20256694108237A"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.796
| 2.834
| 35
|
"ester 35"
|
"9D342AA2C9188D43"
|
"[CH3:1][C:2]1=[N:3][NH:4][C:6](=[CH:7]1)[NH2:8].[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][C:2]1=[N:3][NH:4][C:6](=[CH:7]1)[N:8]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/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)<>C15H19N3O2/c1-4-20-15(19)14-10(3)18(12-7-5-6-11(12)14)13-8-9(2)16-17-13/h8H,4-7H2,1-3H3,(H,16,17)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FYTLHYRDGXRYEY-UHFFFAOYSA-N--PKWUGTAJFRCZOR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BVHJDQUZBV-PKWUGTAJFR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JOOYNMLDWOQBFRMSE-NUHFFFADPSCTJSA"
|
"F5050C0CC5A5DCEF"
|
"CC1=N[NH]C(=C1)N"
|
ENAMINE2019Q4
|
"EN300-07518"
|
"InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)"
|
"InChIKey=FYTLHYRDGXRYEY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07518"
|
"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
| 134
|
"B70C5A6B28798BDD_7CF0D0DB7524ED90_1031_UN"
|
"B70C5A6B28798BDD"
|
"[N]3(C1=CC(=N[NH]1)C2=CC=C(Br)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H18BrN3O2S"
| 408.3121
| 5
| 1
| 4
| 88.15
| 0.2941
| 469.1166
| 0.6591
| 0
|
1 0
| 5
| 24
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H18BrN3O2S/c1-5-23-17(22)16-9(2)10(3)21(11(16)4)15-8-12(19-20-15)13-6-7-14(18)24-13/h6-8H,5H2,1-4H3,(H,19,20)"
|
"InChIKey=IMSHLPVMMREZQE-UHFFFAOYSA-N"
|
"B70C5A6B28798BDD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.15
| null | 69
|
"ester 35 bromine 34"
|
"25D0C81A4BAFF457"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[C:11]([Br:12])[S:13]2.[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>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[C:11]([Br:12])[S:13]2)[C:27](=[C:25]([C:24](=[C:30]3[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29]"
|
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!C7H6BrN3S/c8-6-2-1-5(12-6)4-3-7(9)11-10-4/h1-3H,(H3,9,10,11)<>C17H18BrN3O2S/c1-5-23-17(22)16-9(2)10(3)21(11(16)4)15-8-12(19-20-15)13-6-7-14(18)24-13/h6-8H,5H2,1-4H3,(H,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IMSSZTMAIXSKJJ-UHFFFAOYSA-N--IMSHLPVMMREZQE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RXOOQDXZXX-IMSHLPVMMR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WOAOCPBWYAXOAWWEC-NUHFFFADPSCTJSA"
|
"A53F2596AC65C2B7"
|
"NC1=CC(=N[NH]1)C2=CC=C(Br)S2"
|
ENAMINE2019Q4
|
"EN300-50031"
|
"InChI=1S/C7H6BrN3S/c8-6-2-1-5(12-6)4-3-7(9)11-10-4/h1-3H,(H3,9,10,11)"
|
"InChIKey=IMSSZTMAIXSKJJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50031"
|
"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
| 135
|
"E0B241B2BF5BBEA6_3AA490198F5C1E0C_1031_UN"
|
"E0B241B2BF5BBEA6"
|
"[N]3(C1=CC(=N[NH]1)C2=CC=C(Br)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H18BrN3O2S"
| 420.3231
| 5
| 1
| 4
| 88.15
| 0.3333
| 510.7128
| 0.6481
| 0
|
1 0
| 5
| 25
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H18BrN3O2S/c1-3-24-18(23)17-10(2)22(13-6-4-5-11(13)17)16-9-12(20-21-16)14-7-8-15(19)25-14/h7-9H,3-6H2,1-2H3,(H,20,21)"
|
"InChIKey=XUOIEPKBXHFDQB-UHFFFAOYSA-N"
|
"E0B241B2BF5BBEA6"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.958
| null | 69
|
"ester 35 bromine 34"
|
"F78026F9E3D6C681"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[C:11]([Br:12])[S:13]2.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]3[CH2:26][CH2:27][CH2:28][C:29]3=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[C:11]([Br:12])[S:13]2)[C:29]4=[C:25]([C:24](=[C:31]3[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]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!C7H6BrN3S/c8-6-2-1-5(12-6)4-3-7(9)11-10-4/h1-3H,(H3,9,10,11)<>C18H18BrN3O2S/c1-3-24-18(23)17-10(2)22(13-6-4-5-11(13)17)16-9-12(20-21-16)14-7-8-15(19)25-14/h7-9H,3-6H2,1-2H3,(H,20,21)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IMSSZTMAIXSKJJ-UHFFFAOYSA-N--XUOIEPKBXHFDQB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OBNFXULYFT-XUOIEPKBXH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=USVWFWFIVANDOAAKV-NUHFFFADPSCTJSA"
|
"A53F2596AC65C2B7"
|
"NC1=CC(=N[NH]1)C2=CC=C(Br)S2"
|
ENAMINE2019Q4
|
"EN300-50031"
|
"InChI=1S/C7H6BrN3S/c8-6-2-1-5(12-6)4-3-7(9)11-10-4/h1-3H,(H3,9,10,11)"
|
"InChIKey=IMSSZTMAIXSKJJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50031"
|
"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
| 136
|
"4EB1D43B8A70B152_03FC7AF758844C6F_1031_UN"
|
"4EB1D43B8A70B152"
|
"[N]3(C2=C(N=C1C=CC=CC1=N2)Cl)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H18ClN3O2"
| 343.8121
| 4
| 0
| 4
| 57.01
| 0.2778
| 463.5448
| 0.7345
| 0.3333
|
2 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C18H18ClN3O2/c1-5-24-18(23)15-10(2)11(3)22(12(15)4)17-16(19)20-13-8-6-7-9-14(13)21-17/h6-9H,5H2,1-4H3"
|
"InChIKey=TYWGWFNQZMXQFH-UHFFFAOYSA-N"
|
"4EB1D43B8A70B152"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.446
| 3.381
| 185
|
"plus 50 ester 35 schiff_base 100"
|
"3D3FA50098CA5D95"
|
"[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)[Cl:12].[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>>[N:1]3([C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[Cl:12])[C:27](=[C:25]([C:24](=[C:30]3[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29]"
|
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!C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)<>C18H18ClN3O2/c1-5-24-18(23)15-10(2)11(3)22(12(15)4)17-16(19)20-13-8-6-7-9-14(13)21-17/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NOFJFBHOKPHILH-UHFFFAOYSA-N--TYWGWFNQZMXQFH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DWDJLLXZDD-TYWGWFNQZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SFXDAIKAIPOXFRBKK-NUHFFFADPSCTJSA"
|
"DA338FBA81C56348"
|
"NC2=C(N=C1C=CC=CC1=N2)Cl"
|
ENAMINE2019Q4
|
"EN300-51097"
|
"InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)"
|
"InChIKey=NOFJFBHOKPHILH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51097"
|
"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
| 137
|
"233900C73DC4F67D_45A83A35A2FCBFF3_1031_UN"
|
"233900C73DC4F67D"
|
"[N]3(C2=C(N=C1C=CC=CC1=N2)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H18ClN3O2"
| 355.8231
| 4
| 0
| 4
| 57.01
| 0.3158
| 505.0609
| 0.7316
| 0.3333
|
2 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C19H18ClN3O2/c1-3-25-19(24)16-11(2)23(15-10-6-7-12(15)16)18-17(20)21-13-8-4-5-9-14(13)22-18/h4-5,8-9H,3,6-7,10H2,1-2H3"
|
"InChIKey=ILVWTAMHZHDBMI-UHFFFAOYSA-N"
|
"233900C73DC4F67D"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.254
| 3.421
| 185
|
"plus 50 ester 35 schiff_base 100"
|
"07B47777B2EAA611"
|
"[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)[Cl:12].[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]3[CH2:26][CH2:27][CH2:28][C:29]3=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]2=[C:3]([N:4]=[C:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10]1=[N:11]2)[Cl:12])[C:29]4=[C:25]([C:24](=[C:31]3[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]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!C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)<>C19H18ClN3O2/c1-3-25-19(24)16-11(2)23(15-10-6-7-12(15)16)18-17(20)21-13-8-4-5-9-14(13)22-18/h4-5,8-9H,3,6-7,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NOFJFBHOKPHILH-UHFFFAOYSA-N--ILVWTAMHZHDBMI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KTXQPGAQXG-ILVWTAMHZH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NAUMEXORUFJCJHULK-NUHFFFADPSCTJSA"
|
"DA338FBA81C56348"
|
"NC2=C(N=C1C=CC=CC1=N2)Cl"
|
ENAMINE2019Q4
|
"EN300-51097"
|
"InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)"
|
"InChIKey=NOFJFBHOKPHILH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51097"
|
"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
| 138
|
"2E45BEA9CFD4B077_9527409FB0002F3F_1031_UN"
|
"2E45BEA9CFD4B077"
|
"[N]2(C1=NN=CS1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C12H15N3O2S"
| 265.3294
| 4
| 0
| 5
| 85.25
| 0.4167
| 315.6976
| 0.7637
| 0
|
2 0
| 5
| 18
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C12H15N3O2S/c1-5-17-11(16)10-7(2)8(3)15(9(10)4)12-14-13-6-18-12/h6H,5H2,1-4H3"
|
"InChIKey=VLRVJXNMSRDVFH-UHFFFAOYSA-N"
|
"2E45BEA9CFD4B077"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.241
| null | 85
|
"plus 50 ester 35"
|
"93587B985F529FA1"
|
"[NH2:1][C:2]1=[N:3][N:4]=[CH:5][S:6]1.[CH3:10][CH2:11][O:12][C:13](=[O:14])[CH:15]([CH:16]([CH3:17])[C:18]([CH3:20])=O)[C:21]([CH3:23])=O>>[N:1]2([C:2]1=[N:3][N:4]=[CH:5][S:6]1)[C:18](=[C:16]([C:15](=[C:21]2[CH3:23])[C:13]([O:12][CH2:11][CH3:10])=[O:14])[CH3:17])[CH3:20]"
|
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!C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)<>C12H15N3O2S/c1-5-17-11(16)10-7(2)8(3)15(9(10)4)12-14-13-6-18-12/h6H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QUKGLNCXGVWCJX-UHFFFAOYSA-N--VLRVJXNMSRDVFH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-STFWKOBJEH-VLRVJXNMSR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BUDKAWQJVXPJFWYSA-NUHFFFADPSCTJSA"
|
"4CE8B5D269410018"
|
"NC1=NN=CS1"
|
ENAMINE2019Q4
|
"EN300-17228"
|
"InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)"
|
"InChIKey=QUKGLNCXGVWCJX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-17228"
|
"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
| 139
|
"E03EF9E3739FDE3B_D373005D4A78DCA3_1031_UN"
|
"E03EF9E3739FDE3B"
|
"[N]2(C1=NN=CS1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C13H15N3O2S"
| 277.3404
| 4
| 0
| 5
| 85.25
| 0.4615
| 354.78
| 0.7727
| 0
|
2 0
| 5
| 19
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C13H15N3O2S/c1-3-18-12(17)11-8(2)16(13-15-14-7-19-13)10-6-4-5-9(10)11/h7H,3-6H2,1-2H3"
|
"InChIKey=KOULRIUFJYZNKI-UHFFFAOYSA-N"
|
"E03EF9E3739FDE3B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.049
| null | 85
|
"plus 50 ester 35"
|
"261DE7375A8EC1AA"
|
"[NH2:1][C:2]1=[N:3][N:4]=[CH:5][S:6]1.[CH3:10][CH2:11][O:12][C:13](=[O:14])[CH:15]([CH:16]2[CH2:17][CH2:18][CH2:19][C:20]2=O)[C:22]([CH3:24])=O>>[N:1]2([C:2]1=[N:3][N:4]=[CH:5][S:6]1)[C:20]3=[C:16]([C:15](=[C:22]2[CH3:24])[C:13]([O:12][CH2:11][CH3:10])=[O:14])[CH2:17][CH2:18][CH2:19]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!C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)<>C13H15N3O2S/c1-3-18-12(17)11-8(2)16(13-15-14-7-19-13)10-6-4-5-9(10)11/h7H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QUKGLNCXGVWCJX-UHFFFAOYSA-N--KOULRIUFJYZNKI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CYXRLMPERY-KOULRIUFJY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZFFZUHRGUDOORISXZ-NUHFFFADPSCTJSA"
|
"4CE8B5D269410018"
|
"NC1=NN=CS1"
|
ENAMINE2019Q4
|
"EN300-17228"
|
"InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)"
|
"InChIKey=QUKGLNCXGVWCJX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-17228"
|
"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
| 140
|
"17AACC8CC4535C7B_D901689058AAA433_1031_UN"
|
"17AACC8CC4535C7B"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC3=C2CCCC3"
|
"C21H27NO4S"
| 389.5086
| 7
| 0
| 5
| 85.77
| 0.5238
| 556.2997
| 0.6518
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H27NO4S/c1-6-25-20(23)17-12(3)13(4)22(14(17)5)19-18(21(24)26-7-2)15-10-8-9-11-16(15)27-19/h6-11H2,1-5H3"
|
"InChIKey=YOHLXKDDXPAMFD-UHFFFAOYSA-N"
|
"17AACC8CC4535C7B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.66
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"ECA9E313A0183988"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][CH2:13][CH2:14][CH2:15]2.[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]2=[C:7]([N:8]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[S:9][C:10]3=[C:11]2[CH2:12][CH2:13][CH2:14][CH2:15]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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3<>C21H27NO4S/c1-6-25-20(23)17-12(3)13(4)22(14(17)5)19-18(21(24)26-7-2)15-10-8-9-11-16(15)27-19/h6-11H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CDYVTVLXEWMCHU-UHFFFAOYSA-N--YOHLXKDDXPAMFD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GFKYTMGUNA-YOHLXKDDXP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VFFROWUMSUDWDBPHE-NUHFFFADPSCTJSA"
|
"00CE9DDD81EB8B14"
|
"CCOC(=O)C1=C(N)SC2=C1CCCC2"
|
ENAMINE2019Q4
|
"EN300-03921"
|
"InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3"
|
"InChIKey=CDYVTVLXEWMCHU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-03921"
|
"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
| 141
|
"45F96F077784946C_9F552852A2D257AF_1031_UN"
|
"45F96F077784946C"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC4=C3CCCC4"
|
"C22H27NO4S"
| 401.5196
| 7
| 0
| 5
| 85.77
| 0.5455
| 599.0858
| 0.6403
| 0
|
0 0
| 5
| 28
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C22H27NO4S/c1-4-26-21(24)18-13(3)23(16-11-8-10-14(16)18)20-19(22(25)27-5-2)15-9-6-7-12-17(15)28-20/h4-12H2,1-3H3"
|
"InChIKey=BKPZDBOGJHTHAA-UHFFFAOYSA-N"
|
"45F96F077784946C"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.468
| null | 90
|
"ester 70 unfavorable_heavy_atom_count 20"
|
"294FECB89BB6FEED"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][CH2:13][CH2:14][CH2:15]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]2)[S:9][C:10]4=[C:11]3[CH2:12][CH2:13][CH2:14][CH2:15]4"
|
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/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H27NO4S/c1-4-26-21(24)18-13(3)23(16-11-8-10-14(16)18)20-19(22(25)27-5-2)15-9-6-7-12-17(15)28-20/h4-12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CDYVTVLXEWMCHU-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--BKPZDBOGJHTHAA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BZQYSQODHR-BKPZDBOGJH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NXOVXNMYKCZCDDQCO-NUHFFFADPSCTJSA"
|
"00CE9DDD81EB8B14"
|
"CCOC(=O)C1=C(N)SC2=C1CCCC2"
|
ENAMINE2019Q4
|
"EN300-03921"
|
"InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3"
|
"InChIKey=CDYVTVLXEWMCHU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-03921"
|
"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
| 142
|
"EFA948D314B34567_581739EC9C688E5C_1031_UN"
|
"EFA948D314B34567"
|
"[N]2(CCCNC1=NC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H25N3O2"
| 315.4144
| 8
| 1
| 4
| 56.15
| 0.4444
| 377.2782
| 0.8022
| 0
|
2 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H25N3O2/c1-5-23-18(22)17-13(2)14(3)21(15(17)4)12-8-11-20-16-9-6-7-10-19-16/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,19,20)"
|
"InChIKey=DABTZMGRJKZIHA-UHFFFAOYSA-N"
|
"EFA948D314B34567"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.308
| 2.61
| 85
|
"plus 50 ester 35"
|
"0E8B50956A1C0927"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[CH:9][CH:10]=[CH:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]2([CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[CH:9][CH:10]=[CH:11]1)[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H13N3/c9-5-3-7-11-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7,9H2,(H,10,11)<>C18H25N3O2/c1-5-23-18(22)17-13(2)14(3)21(15(17)4)12-8-11-20-16-9-6-7-10-19-16/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CNDAFPBECHAXDU-UHFFFAOYSA-N--DABTZMGRJKZIHA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-TZNYENPCYA-DABTZMGRJK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YPKXRIPYNGTPDWSHI-NUHFFFADPSCTJSA"
|
"81D8CCA14529A17B"
|
"NCCCNC1=NC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-42368"
|
"InChI=1S/C8H13N3/c9-5-3-7-11-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7,9H2,(H,10,11)"
|
"InChIKey=CNDAFPBECHAXDU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-42368"
|
"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
| 143
|
"E5439FD11B12AF1D_1E43792E66107DC0_1031_UN"
|
"E5439FD11B12AF1D"
|
"[N]2(CCCNC1=NC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H25N3O2"
| 327.4254
| 8
| 1
| 4
| 56.15
| 0.4737
| 417.4161
| 0.7994
| 0
|
2 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H25N3O2/c1-3-24-19(23)18-14(2)22(16-9-6-8-15(16)18)13-7-12-21-17-10-4-5-11-20-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,20,21)"
|
"InChIKey=VHPWYAUHXQGXJZ-UHFFFAOYSA-N"
|
"E5439FD11B12AF1D"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.116
| 2.65
| 85
|
"plus 50 ester 35"
|
"A9888D18A06A47F7"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[CH:9][CH:10]=[CH:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[N:1]2([CH2:2][CH2:3][CH2:4][NH:5][C:6]1=[N:7][CH:8]=[CH:9][CH:10]=[CH:11]1)[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H13N3/c9-5-3-7-11-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7,9H2,(H,10,11)<>C19H25N3O2/c1-3-24-19(23)18-14(2)22(16-9-6-8-15(16)18)13-7-12-21-17-10-4-5-11-20-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,20,21)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CNDAFPBECHAXDU-UHFFFAOYSA-N--VHPWYAUHXQGXJZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PKBNNFBFGY-VHPWYAUHXQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NQQHNTBUDCJOCEQAG-NUHFFFADPSCTJSA"
|
"81D8CCA14529A17B"
|
"NCCCNC1=NC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-42368"
|
"InChI=1S/C8H13N3/c9-5-3-7-11-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7,9H2,(H,10,11)"
|
"InChIKey=CNDAFPBECHAXDU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-42368"
|
"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
| 144
|
"F58BC4BA667DE898_AB1190C5696A241C_1031_UN"
|
"F58BC4BA667DE898"
|
"[N]3(C2=NC1=C(C=C(C(=C1F)F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H15F3N2O2S"
| 368.3729
| 4
| 0
| 7
| 72.36
| 0.2941
| 514.2846
| 0.479
| 0.3333
|
1 0
| 7
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H15F3N2O2S/c1-5-24-16(23)12-7(2)8(3)22(9(12)4)17-21-15-11(25-17)6-10(18)13(19)14(15)20/h6H,5H2,1-4H3"
|
"InChIKey=OXVAPNJJDXSKKG-UHFFFAOYSA-N"
|
"F58BC4BA667DE898"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.974
| null | 35
|
"ester 35"
|
"800C33634B23EA5B"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([C:8](=[C:9]1[F:10])[F:11])[F:12])[S:13]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([C:8](=[C:9]1[F:10])[F:11])[F:12])[S:13]2)[C:25](=[C:23]([C:22](=[C:28]3[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)<>C17H15F3N2O2S/c1-5-24-16(23)12-7(2)8(3)22(9(12)4)17-21-15-11(25-17)6-10(18)13(19)14(15)20/h6H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FKOMJCFVDCQUNY-UHFFFAOYSA-N--OXVAPNJJDXSKKG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FCGHZXADDA-OXVAPNJJDX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DTPPDVHMJGEYKOUVL-NUHFFFADPSCTJSA"
|
"72DE6588B02B0B3B"
|
"NC2=NC1=C(C=C(C(=C1F)F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02386"
|
"InChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)"
|
"InChIKey=FKOMJCFVDCQUNY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02386"
|
"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
| 145
|
"AD9757114036921A_ED45D0079312D780_1031_UN"
|
"AD9757114036921A"
|
"[N]3(C2=NC1=C(C=C(C(=C1F)F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H15F3N2O2S"
| 380.3839
| 4
| 0
| 7
| 72.36
| 0.3333
| 556.5292
| 0.4729
| 0.3333
|
1 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H15F3N2O2S/c1-3-25-17(24)13-8(2)23(11-6-4-5-9(11)13)18-22-16-12(26-18)7-10(19)14(20)15(16)21/h7H,3-6H2,1-2H3"
|
"InChIKey=ADQFGJGDSNRRSG-UHFFFAOYSA-N"
|
"AD9757114036921A"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.782
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"6CD6FC4A26FFE768"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([C:8](=[C:9]1[F:10])[F:11])[F:12])[S:13]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]3[CH2:24][CH2:25][CH2:26][C:27]3=O)[C:29]([CH3:31])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([C:8](=[C:9]1[F:10])[F:11])[F:12])[S:13]2)[C:27]4=[C:23]([C:22](=[C:29]3[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)<>C18H15F3N2O2S/c1-3-25-17(24)13-8(2)23(11-6-4-5-9(11)13)18-22-16-12(26-18)7-10(19)14(20)15(16)21/h7H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FKOMJCFVDCQUNY-UHFFFAOYSA-N--ADQFGJGDSNRRSG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-TUJVMPRWYR-ADQFGJGDSN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZGGHTGJBURSKEEVTC-NUHFFFADPSCTJSA"
|
"72DE6588B02B0B3B"
|
"NC2=NC1=C(C=C(C(=C1F)F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02386"
|
"InChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)"
|
"InChIKey=FKOMJCFVDCQUNY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02386"
|
"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
| 146
|
"95FF59F4CD09C1AC_B209C5D88A7DD4FD_1031_UN"
|
"95FF59F4CD09C1AC"
|
"[N]3(C2=NC1=C(C=C(C=C1)SC(F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H18F2N2O2S2"
| 396.4692
| 6
| 0
| 7
| 97.66
| 0.3333
| 513.5828
| 0.5813
| 0.3333
|
1 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C18H18F2N2O2S2/c1-5-24-16(23)15-9(2)10(3)22(11(15)4)18-21-13-7-6-12(25-17(19)20)8-14(13)26-18/h6-8,17H,5H2,1-4H3"
|
"InChIKey=XFQIBIHPXGNGMX-UHFFFAOYSA-N"
|
"95FF59F4CD09C1AC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.719
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"33EEEC6220DCAF48"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[S:10][CH:11]([F:12])[F:13])[S:14]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[S:10][CH:11]([F:12])[F:13])[S:14]2)[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)<>C18H18F2N2O2S2/c1-5-24-16(23)15-9(2)10(3)22(11(15)4)18-21-13-7-6-12(25-17(19)20)8-14(13)26-18/h6-8,17H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ISUPFQHWEVPYBU-UHFFFAOYSA-N--XFQIBIHPXGNGMX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FRSPCRFAFB-XFQIBIHPXG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WSOXVHHMGZZVJRYMY-NUHFFFADPSCTJSA"
|
"6BC63095533CFBDA"
|
"NC2=NC1=C(C=C(C=C1)SC(F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02278"
|
"InChI=1S/C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)"
|
"InChIKey=ISUPFQHWEVPYBU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02278"
|
"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
| 147
|
"663569C1587EF35B_F45D851A70052761_1031_UN"
|
"663569C1587EF35B"
|
"[N]3(C2=NC1=C(C=C(C=C1)SC(F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H18F2N2O2S2"
| 408.4802
| 6
| 0
| 7
| 97.66
| 0.3684
| 555.8027
| 0.5754
| 0.3333
|
1 0
| 7
| 27
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C19H18F2N2O2S2/c1-3-25-17(24)16-10(2)23(14-6-4-5-12(14)16)19-22-13-8-7-11(26-18(20)21)9-15(13)27-19/h7-9,18H,3-6H2,1-2H3"
|
"InChIKey=CARRIFMCVGANTN-UHFFFAOYSA-N"
|
"663569C1587EF35B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.527
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"706EAD3181F183AC"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[S:10][CH:11]([F:12])[F:13])[S:14]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[S:10][CH:11]([F:12])[F:13])[S:14]2)[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)<>C19H18F2N2O2S2/c1-3-25-17(24)16-10(2)23(14-6-4-5-12(14)16)19-22-13-8-7-11(26-18(20)21)9-15(13)27-19/h7-9,18H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ISUPFQHWEVPYBU-UHFFFAOYSA-N--CARRIFMCVGANTN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KKCDWHQAUO-CARRIFMCVG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XSQIPGBIEQOKJUOGM-NUHFFFADPSCTJSA"
|
"6BC63095533CFBDA"
|
"NC2=NC1=C(C=C(C=C1)SC(F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02278"
|
"InChI=1S/C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)"
|
"InChIKey=ISUPFQHWEVPYBU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02278"
|
"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
| 148
|
"BE9B8714347C16DD_E101EC17C22BD305_1031_UN"
|
"BE9B8714347C16DD"
|
"[N]2(CCCN1CCC(CC1)O)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H30N2O3"
| 322.4466
| 7
| 1
| 4
| 54.7
| 0.7222
| 382.463
| 0.8297
| 0
|
1 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C18H30N2O3/c1-5-23-18(22)17-13(2)14(3)20(15(17)4)10-6-9-19-11-7-16(21)8-12-19/h16,21H,5-12H2,1-4H3"
|
"InChIKey=FPTUWXBGORIOJZ-UHFFFAOYSA-N"
|
"BE9B8714347C16DD"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.061
| 1.974
| 35
|
"ester 35"
|
"386DC47F55A7FD7E"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][CH2:10]1)[OH:11].[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]2([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][CH2:10]1)[OH:11])[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!C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2<>C18H30N2O3/c1-5-23-18(22)17-13(2)14(3)20(15(17)4)10-6-9-19-11-7-16(21)8-12-19/h16,21H,5-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BNUCAKHAFXRILR-UHFFFAOYSA-N--FPTUWXBGORIOJZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CBJICKFSTP-FPTUWXBGOR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QZPNGNKAGAYEATFIQ-NUHFFFADPSCTJSA"
|
"38CE195A1B6AFC22"
|
"NCCCN1CCC(CC1)O"
|
ENAMINE2019Q4
|
"EN300-50244"
|
"InChI=1S/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2"
|
"InChIKey=BNUCAKHAFXRILR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50244"
|
"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
| 149
|
"0FA2FD2D82B8D558_A755ACD538532099_1031_UN"
|
"0FA2FD2D82B8D558"
|
"[N]2(CCCN1CCC(CC1)O)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H30N2O3"
| 334.4576
| 7
| 1
| 4
| 54.7
| 0.7368
| 422.835
| 0.8227
| 0
|
1 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C19H30N2O3/c1-3-24-19(23)18-14(2)21(17-7-4-6-16(17)18)11-5-10-20-12-8-15(22)9-13-20/h15,22H,3-13H2,1-2H3"
|
"InChIKey=XHHQEYWHRGJEGW-UHFFFAOYSA-N"
|
"0FA2FD2D82B8D558"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 1.869
| 2.014
| 35
|
"ester 35"
|
"7020AD1C7A451451"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][CH2:10]1)[OH:11].[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>>[N:1]2([CH2:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][CH2:10]1)[OH:11])[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!C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2<>C19H30N2O3/c1-3-24-19(23)18-14(2)21(17-7-4-6-16(17)18)11-5-10-20-12-8-15(22)9-13-20/h15,22H,3-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BNUCAKHAFXRILR-UHFFFAOYSA-N--XHHQEYWHRGJEGW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JRPMEWPKGX-XHHQEYWHRG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LWNUYSXNWHUJMXBPR-NUHFFFADPSCTJSA"
|
"38CE195A1B6AFC22"
|
"NCCCN1CCC(CC1)O"
|
ENAMINE2019Q4
|
"EN300-50244"
|
"InChI=1S/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2"
|
"InChIKey=BNUCAKHAFXRILR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50244"
|
"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
| 150
|
"BFA4C5CDA71031B9_AC084FC7BEFA7248_1031_UN"
|
"BFA4C5CDA71031B9"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=C(C=C3)Cl"
|
"C23H24ClNO4S"
| 445.9599
| 8
| 0
| 5
| 85.77
| 0.3043
| 612.0105
| 0.4407
| 0.3333
|
0 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H24ClNO4S/c1-6-28-22(26)19-13(3)14(4)25(15(19)5)21-20(23(27)29-7-2)18(12-30-21)16-8-10-17(24)11-9-16/h8-12H,6-7H2,1-5H3"
|
"InChIKey=KJXUOCWFOSQMQC-UHFFFAOYSA-N"
|
"BFA4C5CDA71031B9"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.768
| null | 103
|
"ester 70 unfavorable_heavy_atom_count 33.3333"
|
"A68388B9E1B42274"
|
"[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][CH:14]=[C:15]([CH:16]=[CH:17]2)[Cl:18].[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]2=[C:7]([N:8]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[S:9][CH:10]=[C:11]2[C:12]3=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]3)[Cl:18]"
|
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!C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3<>C23H24ClNO4S/c1-6-28-22(26)19-13(3)14(4)25(15(19)5)21-20(23(27)29-7-2)18(12-30-21)16-8-10-17(24)11-9-16/h8-12H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YHJWJJKFFNCDCK-UHFFFAOYSA-N--KJXUOCWFOSQMQC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IAGUPAWMAV-KJXUOCWFOS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KFPUCELFDVSQRMRGN-NUHFFFADPSCTJSA"
|
"75C7BA8A67BB5D6F"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-02108"
|
"InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3"
|
"InChIKey=YHJWJJKFFNCDCK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02108"
|
"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
| 151
|
"7068088B551FDFBF_EA5C0F05448281D4_1031_UN"
|
"7068088B551FDFBF"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=C(C=C4)Cl"
|
"C24H24ClNO4S"
| 457.9709
| 8
| 0
| 5
| 85.77
| 0.3333
| 655.4906
| 0.4388
| 0.3333
|
0 0
| 5
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H24ClNO4S/c1-4-29-23(27)20-14(3)26(19-8-6-7-17(19)20)22-21(24(28)30-5-2)18(13-31-22)15-9-11-16(25)12-10-15/h9-13H,4-8H2,1-3H3"
|
"InChIKey=FURCSZORIJEUCU-UHFFFAOYSA-N"
|
"7068088B551FDFBF"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.576
| null | 110
|
"ester 70 unfavorable_heavy_atom_count 40"
|
"15183C27DD7A7D57"
|
"[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][CH:14]=[C:15]([CH:16]=[CH:17]2)[Cl:18].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]2)[S:9][CH:10]=[C:11]3[C:12]4=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]4)[Cl:18]"
|
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!C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3<>C24H24ClNO4S/c1-4-29-23(27)20-14(3)26(19-8-6-7-17(19)20)22-21(24(28)30-5-2)18(13-31-22)15-9-11-16(25)12-10-15/h9-13H,4-8H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YHJWJJKFFNCDCK-UHFFFAOYSA-N--FURCSZORIJEUCU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NDBNRCWETK-FURCSZORIJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OVNCZXRANPGZLGSAD-NUHFFFADPSCTJSA"
|
"75C7BA8A67BB5D6F"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=C(C=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-02108"
|
"InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3"
|
"InChIKey=YHJWJJKFFNCDCK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02108"
|
"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
| 152
|
"062B1EE57082A18C_DEC4115ED7DFA803_1031_UN"
|
"062B1EE57082A18C"
|
"[N]2(CCCC1=CC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H25NO2"
| 299.412
| 7
| 0
| 2
| 31.23
| 0.4211
| 351.3443
| 0.7595
| 0.5
|
0 0
| 2
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H25NO2/c1-5-22-19(21)18-14(2)15(3)20(16(18)4)13-9-12-17-10-7-6-8-11-17/h6-8,10-11H,5,9,12-13H2,1-4H3"
|
"InChIKey=AMYSSZHFTXFUBU-UHFFFAOYSA-N"
|
"062B1EE57082A18C"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 4.242
| 4.149
| 35
|
"ester 35"
|
"A52459286DB5D637"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]2([CH2:2][CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[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!C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2<>C19H25NO2/c1-5-22-19(21)18-14(2)15(3)20(16(18)4)13-9-12-17-10-7-6-8-11-17/h6-8,10-11H,5,9,12-13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LYUQWQRTDLVQGA-UHFFFAOYSA-N--AMYSSZHFTXFUBU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BBEQDQDREM-AMYSSZHFTX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MLOKFDPMIDNSSPIAV-NUHFFFADPSCTJSA"
|
"070BE4130E9E8724"
|
"NCCCC1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-20467"
|
"InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2"
|
"InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20467"
|
"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
| 153
|
"4AA8F0EB3DCA5B7E_9890519C2DA75B9F_1031_UN"
|
"4AA8F0EB3DCA5B7E"
|
"[N]2(CCCC1=CC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H25NO2"
| 311.423
| 7
| 0
| 2
| 31.23
| 0.45
| 391.1029
| 0.7643
| 0.5
|
0 0
| 2
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO2/c1-3-23-20(22)19-15(2)21(18-13-7-12-17(18)19)14-8-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-14H2,1-2H3"
|
"InChIKey=FRIFNJYZELYZFC-UHFFFAOYSA-N"
|
"4AA8F0EB3DCA5B7E"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.05
| 4.189
| 35
|
"ester 35"
|
"1B836094AC67DAC4"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]2[CH2:31][CH2:32][CH2:33][C:34]2=O)[C:36]([CH3:38])=O>>[N:1]2([CH2:2][CH2:3][CH2:4][C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=[CH:10]1)[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!C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2<>C20H25NO2/c1-3-23-20(22)19-15(2)21(18-13-7-12-17(18)19)14-8-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LYUQWQRTDLVQGA-UHFFFAOYSA-N--FRIFNJYZELYZFC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DNSYSHVSUK-FRIFNJYZEL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KGESWHLCMKVRNFUOV-NUHFFFADPSCTJSA"
|
"070BE4130E9E8724"
|
"NCCCC1=CC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-20467"
|
"InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2"
|
"InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20467"
|
"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
| 154
|
"81DBF2688F1DB029_811E76D439A6E858_1031_UN"
|
"81DBF2688F1DB029"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=C(C=CC=C3)Cl"
|
"C23H24ClNO4S"
| 445.9599
| 8
| 0
| 5
| 85.77
| 0.3043
| 620.0105
| 0.4407
| 0.3333
|
0 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H24ClNO4S/c1-6-28-22(26)19-13(3)14(4)25(15(19)5)21-20(23(27)29-7-2)17(12-30-21)16-10-8-9-11-18(16)24/h8-12H,6-7H2,1-5H3"
|
"InChIKey=GPOPUYWJOYLKAC-UHFFFAOYSA-N"
|
"81DBF2688F1DB029"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.768
| null | 103
|
"ester 70 unfavorable_heavy_atom_count 33.3333"
|
"0553240A4F3B1015"
|
"[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]=[CH:15][CH:16]=[CH:17]2)[Cl:18].[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]2=[C:7]([N:8]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[S:9][CH:10]=[C:11]2[C:12]3=[C:13]([CH:14]=[CH:15][CH:16]=[CH:17]3)[Cl:18]"
|
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!C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3<>C23H24ClNO4S/c1-6-28-22(26)19-13(3)14(4)25(15(19)5)21-20(23(27)29-7-2)17(12-30-21)16-10-8-9-11-18(16)24/h8-12H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DDLXYLVCBHLQAW-UHFFFAOYSA-N--GPOPUYWJOYLKAC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PNWPOEZXJJ-GPOPUYWJOY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NGVJNCXUZAANTBCLR-NUHFFFADPSCTJSA"
|
"58D18399E0E7C77F"
|
"CCOC(=O)C1=C(N)SC=C1C2=C(C=CC=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-02107"
|
"InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3"
|
"InChIKey=DDLXYLVCBHLQAW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02107"
|
"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
| 155
|
"C0BD25E14A5D7B15_C74A3616C3DE1BC4_1031_UN"
|
"C0BD25E14A5D7B15"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=C(C=CC=C4)Cl"
|
"C24H24ClNO4S"
| 457.9709
| 8
| 0
| 5
| 85.77
| 0.3333
| 663.4906
| 0.4388
| 0.3333
|
0 0
| 5
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H24ClNO4S/c1-4-29-23(27)20-14(3)26(19-12-8-10-16(19)20)22-21(24(28)30-5-2)17(13-31-22)15-9-6-7-11-18(15)25/h6-7,9,11,13H,4-5,8,10,12H2,1-3H3"
|
"InChIKey=GFQWPMKCNKVDFQ-UHFFFAOYSA-N"
|
"C0BD25E14A5D7B15"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.576
| null | 110
|
"ester 70 unfavorable_heavy_atom_count 40"
|
"8C60FBA8AEC9DBDC"
|
"[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]=[CH:15][CH:16]=[CH:17]2)[Cl:18].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]2)[S:9][CH:10]=[C:11]3[C:12]4=[C:13]([CH:14]=[CH:15][CH:16]=[CH:17]4)[Cl:18]"
|
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!C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3<>C24H24ClNO4S/c1-4-29-23(27)20-14(3)26(19-12-8-10-16(19)20)22-21(24(28)30-5-2)17(13-31-22)15-9-6-7-11-18(15)25/h6-7,9,11,13H,4-5,8,10,12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DDLXYLVCBHLQAW-UHFFFAOYSA-N--GFQWPMKCNKVDFQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VWVQMTUAJV-GFQWPMKCNK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XCWQJJKYFUYQRRGJH-NUHFFFADPSCTJSA"
|
"58D18399E0E7C77F"
|
"CCOC(=O)C1=C(N)SC=C1C2=C(C=CC=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-02107"
|
"InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3"
|
"InChIKey=DDLXYLVCBHLQAW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02107"
|
"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
| 156
|
"A0C401D9BBD23739_81532EEDA12A3DD3_1031_UN"
|
"A0C401D9BBD23739"
|
"[N]2(CCC(=O)NC1CCCCC1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H30N2O3"
| 334.4576
| 7
| 1
| 3
| 60.33
| 0.6842
| 434.3278
| 0.8262
| 0
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C19H30N2O3/c1-5-24-19(23)18-13(2)14(3)21(15(18)4)12-11-17(22)20-16-9-7-6-8-10-16/h16H,5-12H2,1-4H3,(H,20,22)"
|
"InChIKey=DYODLDLBZICGGZ-UHFFFAOYSA-N"
|
"A0C401D9BBD23739"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.174
| 3.055
| 35
|
"ester 35"
|
"81B65ABDAD1CA742"
|
"[NH2:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[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]2([CH2:2][CH2:3][C:4](=[O:5])[NH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1)[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
| 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!C9H18N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)<>C19H30N2O3/c1-5-24-19(23)18-13(2)14(3)21(15(18)4)12-11-17(22)20-16-9-7-6-8-10-16/h16H,5-12H2,1-4H3,(H,20,22)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OHYOQNYNFIQCLU-UHFFFAOYSA-N--DYODLDLBZICGGZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZSLZMBHUVG-DYODLDLBZI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DDKPWWNUGZVEEXQCY-NUHFFFADPSCTJSA"
|
"589CDBA0786B12F4"
|
"NCCC(=O)NC1CCCCC1"
|
ENAMINE2019Q4
|
"EN300-51026"
|
"InChI=1S/C9H18N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)"
|
"InChIKey=OHYOQNYNFIQCLU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51026"
|
"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
| 157
|
"2E091545ED26B4DE_C7076E2F5B52CE4F_1031_UN"
|
"2E091545ED26B4DE"
|
"[N]2(CCC(=O)NC1CCCCC1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H30N2O3"
| 346.4686
| 7
| 1
| 3
| 60.33
| 0.7
| 475.5617
| 0.8187
| 0
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C20H30N2O3/c1-3-25-20(24)19-14(2)22(17-11-7-10-16(17)19)13-12-18(23)21-15-8-5-4-6-9-15/h15H,3-13H2,1-2H3,(H,21,23)"
|
"InChIKey=DPVWDIOKPHATNA-UHFFFAOYSA-N"
|
"2E091545ED26B4DE"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.982
| 3.095
| 35
|
"ester 35"
|
"362A8949023F4FE5"
|
"[NH2:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[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>>[N:1]2([CH2:2][CH2:3][C:4](=[O:5])[NH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1)[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
| 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!C9H18N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)<>C20H30N2O3/c1-3-25-20(24)19-14(2)22(17-11-7-10-16(17)19)13-12-18(23)21-15-8-5-4-6-9-15/h15H,3-13H2,1-2H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OHYOQNYNFIQCLU-UHFFFAOYSA-N--DPVWDIOKPHATNA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MVZFEXABMB-DPVWDIOKPH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OYWZKPWRPFYXLOXRP-NUHFFFADPSCTJSA"
|
"589CDBA0786B12F4"
|
"NCCC(=O)NC1CCCCC1"
|
ENAMINE2019Q4
|
"EN300-51026"
|
"InChI=1S/C9H18N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)"
|
"InChIKey=OHYOQNYNFIQCLU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51026"
|
"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
| 158
|
"FCF0B6E362DAE4F3_B5B33BF08D792A87_1031_UN"
|
"FCF0B6E362DAE4F3"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)Br)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H23BrN2O3"
| 407.3063
| 7
| 1
| 3
| 60.33
| 0.3684
| 465.5856
| 0.7488
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H23BrN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)"
|
"InChIKey=DFZAAJSRLLQRDH-UHFFFAOYSA-N"
|
"FCF0B6E362DAE4F3"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.031
| 3.556
| 69
|
"ester 35 bromine 34"
|
"98A4AC6C9199C6C0"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]2([CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C19H23BrN2O3/c1-5-25-19(24)17-12(2)13(3)22(14(17)4)11-10-21-18(23)15-6-8-16(20)9-7-15/h6-9H,5,10-11H2,1-4H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NAZZZOYVGVVJEB-UHFFFAOYSA-N--DFZAAJSRLLQRDH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WQFSOIRICI-DFZAAJSRLL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VIDJZJSAGHDHEFWEM-NUHFFFADPSCTJSA"
|
"6C7CCEBD543805A0"
|
"NCCNC(=O)C1=CC=C(C=C1)Br"
|
ENAMINE2019Q4
|
"EN300-52047"
|
"InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)"
|
"InChIKey=NAZZZOYVGVVJEB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52047"
|
"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
| 159
|
"ADF8AA4C0EBF2111_F3E77B327701D91B_1031_UN"
|
"ADF8AA4C0EBF2111"
|
"[N]2(CCNC(=O)C1=CC=C(C=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H23BrN2O3"
| 419.3173
| 7
| 1
| 3
| 60.33
| 0.4
| 507.2848
| 0.7358
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H23BrN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)"
|
"InChIKey=BIEJSBMUMSXODD-UHFFFAOYSA-N"
|
"ADF8AA4C0EBF2111"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.839
| 3.596
| 76
|
"ester 35 unfavorable_heavy_atom_count 6.66667 bromine 34"
|
"502C5F54D4FF3670"
|
"[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[N:1]2([CH2:2][CH2:3][NH:4][C:5](=[O:6])[C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)<>C20H23BrN2O3/c1-3-26-20(25)18-13(2)23(17-6-4-5-16(17)18)12-11-22-19(24)14-7-9-15(21)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NAZZZOYVGVVJEB-UHFFFAOYSA-N--BIEJSBMUMSXODD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CWJZKPVJYX-BIEJSBMUMS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VXNZVNHCCVTUSJFLR-NUHFFFADPSCTJSA"
|
"6C7CCEBD543805A0"
|
"NCCNC(=O)C1=CC=C(C=C1)Br"
|
ENAMINE2019Q4
|
"EN300-52047"
|
"InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)"
|
"InChIKey=NAZZZOYVGVVJEB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52047"
|
"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
| 160
|
"82A88AA183565CFB_EEAD43E10CAD3355_1031_UN"
|
"82A88AA183565CFB"
|
"[N]1(CCO)C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C12H19NO3"
| 225.287
| 5
| 1
| 3
| 51.46
| 0.5833
| 244.4184
| 0.8201
| 0
|
0 0
| 3
| 16
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C12H19NO3/c1-5-16-12(15)11-8(2)9(3)13(6-7-14)10(11)4/h14H,5-7H2,1-4H3"
|
"InChIKey=HYQNBVAHISTLHM-UHFFFAOYSA-N"
|
"82A88AA183565CFB"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 1.307
| 1.056
| 35
|
"ester 35"
|
"D7F8AD4414031547"
|
"[NH2:1][CH2:2][CH2:3][OH:4].[CH3:12][CH2:13][O:14][C:15](=[O:16])[CH:17]([CH:18]([CH3:19])[C:20]([CH3:22])=O)[C:23]([CH3:25])=O>>[N:1]1([CH2:2][CH2:3][OH:4])[C:20](=[C:18]([C:17](=[C:23]1[CH3:25])[C:15]([O:14][CH2:13][CH3:12])=[O:16])[CH3:19])[CH3:22]"
|
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!C2H7NO/c3-1-2-4/h4H,1-3H2<>C12H19NO3/c1-5-16-12(15)11-8(2)9(3)13(6-7-14)10(11)4/h14H,5-7H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HZAXFHJVJLSVMW-UHFFFAOYSA-N--HYQNBVAHISTLHM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FWQZEOBIWA-HYQNBVAHIS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FHKZTXCELLLUAEGLA-NUHFFFADPSCTJSA"
|
"3762B6ACD5EC1C72"
|
"NCCO"
|
ENAMINE2019Q4
|
"EN300-19392"
|
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2"
|
"InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-19392"
|
"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
| 161
|
"D5BBD8E8895C68E9_A8F90323F6D5C0C9_1031_UN"
|
"D5BBD8E8895C68E9"
|
"[N]1(CCO)C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C13H19NO3"
| 237.298
| 5
| 1
| 3
| 51.46
| 0.6154
| 281.8381
| 0.8342
| 0
|
0 0
| 3
| 17
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C13H19NO3/c1-3-17-13(16)12-9(2)14(7-8-15)11-6-4-5-10(11)12/h15H,3-8H2,1-2H3"
|
"InChIKey=LEKHOVZKVSWKQX-UHFFFAOYSA-N"
|
"D5BBD8E8895C68E9"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 1.115
| 1.096
| 35
|
"ester 35"
|
"071D65E5C8DA2235"
|
"[NH2:1][CH2:2][CH2:3][OH:4].[CH3:12][CH2:13][O:14][C:15](=[O:16])[CH:17]([CH:18]1[CH2:19][CH2:20][CH2:21][C:22]1=O)[C:24]([CH3:26])=O>>[N:1]1([CH2:2][CH2:3][OH:4])[C:22]2=[C:18]([C:17](=[C:24]1[CH3:26])[C:15]([O:14][CH2:13][CH3:12])=[O:16])[CH2:19][CH2:20][CH2:21]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!C2H7NO/c3-1-2-4/h4H,1-3H2<>C13H19NO3/c1-3-17-13(16)12-9(2)14(7-8-15)11-6-4-5-10(11)12/h15H,3-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HZAXFHJVJLSVMW-UHFFFAOYSA-N--LEKHOVZKVSWKQX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MOBVROOCWW-LEKHOVZKVS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IMPONARQJIBXRKNRX-NUHFFFADPSCTJSA"
|
"3762B6ACD5EC1C72"
|
"NCCO"
|
ENAMINE2019Q4
|
"EN300-19392"
|
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2"
|
"InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-19392"
|
"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
| 162
|
"CD8DFB53A4072E30_50A41C5660678CBE_1031_UN"
|
"CD8DFB53A4072E30"
|
"CCOC(C[N]1C(=C(C(=C1C)C(OCC)=O)C)C)OCC"
|
"C16H27NO4"
| 297.3936
| 9
| 0
| 4
| 49.69
| 0.6875
| 317.3988
| 0.6327
| 0
|
0 0
| 4
| 21
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C16H27NO4/c1-7-19-14(20-8-2)10-17-12(5)11(4)15(13(17)6)16(18)21-9-3/h14H,7-10H2,1-6H3"
|
"InChIKey=HDGJWJUJTRBPNN-UHFFFAOYSA-N"
|
"CD8DFB53A4072E30"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 2.656
| 2.787
| 135
|
"ester 35 acetal_acyclic 100"
|
"977FD5E250D3A1BE"
|
"[CH3:1][CH2:2][O:3][CH:4]([CH2:5][NH2:6])[O:7][CH2:8][CH3:9].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[O:7][CH2:8][CH3:9]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3<>C16H27NO4/c1-7-19-14(20-8-2)10-17-12(5)11(4)15(13(17)6)16(18)21-9-3/h14H,7-10H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HJKLEAOXCZIMPI-UHFFFAOYSA-N--HDGJWJUJTRBPNN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MUERSGATYO-HDGJWJUJTR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FCRALKFNZICHGEMHQ-NUHFFFADPSCTJSA"
|
"896BE91BB926A399"
|
"CCOC(CN)OCC"
|
ENAMINE2019Q4
|
"EN300-20378"
|
"InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3"
|
"InChIKey=HJKLEAOXCZIMPI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20378"
|
"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
| 163
|
"8DE9B60A9FB1B12C_16F05C949A1F7F22_1031_UN"
|
"8DE9B60A9FB1B12C"
|
"CCOC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)OCC"
|
"C17H27NO4"
| 309.4046
| 9
| 0
| 4
| 49.69
| 0.7059
| 356.5681
| 0.6329
| 0
|
0 0
| 4
| 22
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C17H27NO4/c1-5-20-15(21-6-2)11-18-12(4)16(17(19)22-7-3)13-9-8-10-14(13)18/h15H,5-11H2,1-4H3"
|
"InChIKey=CVWNKJZCZHBECO-UHFFFAOYSA-N"
|
"8DE9B60A9FB1B12C"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.464
| 2.827
| 135
|
"ester 35 acetal_acyclic 100"
|
"1A4661034AF83AF5"
|
"[CH3:1][CH2:2][O:3][CH:4]([CH2:5][NH2:6])[O:7][CH2:8][CH3:9].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]1[CH2:32][CH2:33][CH2:34][C:35]1=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[O:7][CH2:8][CH3:9]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3<>C17H27NO4/c1-5-20-15(21-6-2)11-18-12(4)16(17(19)22-7-3)13-9-8-10-14(13)18/h15H,5-11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HJKLEAOXCZIMPI-UHFFFAOYSA-N--CVWNKJZCZHBECO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZZZWGPUZGS-CVWNKJZCZH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ILYXFBDPLJZVBDQGM-NUHFFFADPSCTJSA"
|
"896BE91BB926A399"
|
"CCOC(CN)OCC"
|
ENAMINE2019Q4
|
"EN300-20378"
|
"InChI=1S/C6H15NO2/c1-3-8-6(5-7)9-4-2/h6H,3-5,7H2,1-2H3"
|
"InChIKey=HJKLEAOXCZIMPI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20378"
|
"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
| 164
|
"1E479D7EAB5933B9_5201030F7C56B2B7_1031_UN"
|
"1E479D7EAB5933B9"
|
"[N]2(CCC1=NC=CC=C1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H22N2O2"
| 286.373
| 6
| 0
| 3
| 44.12
| 0.4118
| 347.6818
| 0.8048
| 0
|
1 0
| 3
| 21
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)11-9-15-8-6-7-10-18-15/h6-8,10H,5,9,11H2,1-4H3"
|
"InChIKey=JAJZJLWZJXUWFG-UHFFFAOYSA-N"
|
"1E479D7EAB5933B9"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.721
| 2.306
| 35
|
"ester 35"
|
"DD1C73E455C9AB89"
|
"[NH2:1][CH2:2][CH2:3][C:4]1=[N:5][CH:6]=[CH:7][CH:8]=[CH:9]1.[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]2([CH2:2][CH2:3][C:4]1=[N:5][CH:6]=[CH:7][CH:8]=[CH:9]1)[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
| 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!C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2<>C17H22N2O2/c1-5-21-17(20)16-12(2)13(3)19(14(16)4)11-9-15-8-6-7-10-18-15/h6-8,10H,5,9,11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XPQIPUZPSLAZDV-UHFFFAOYSA-N--JAJZJLWZJXUWFG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-TXCYDRGSTU-JAJZJLWZJX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SDPLALUXPWLLFUAYI-NUHFFFADPSCTJSA"
|
"8BCEF642A5179D90"
|
"NCCC1=NC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-20439"
|
"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2"
|
"InChIKey=XPQIPUZPSLAZDV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20439"
|
"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
| 165
|
"A7D020264FCA6C1C_145543CD862E412B_1031_UN"
|
"A7D020264FCA6C1C"
|
"[N]2(CCC1=NC=CC=C1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H22N2O2"
| 298.384
| 6
| 0
| 3
| 44.12
| 0.4444
| 387.2834
| 0.8079
| 0
|
1 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-9-6-8-15(16)17)12-10-14-7-4-5-11-19-14/h4-5,7,11H,3,6,8-10,12H2,1-2H3"
|
"InChIKey=JPZKRNNNRXFOTI-UHFFFAOYSA-N"
|
"A7D020264FCA6C1C"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.529
| 2.346
| 35
|
"ester 35"
|
"B7EA070233753225"
|
"[NH2:1][CH2:2][CH2:3][C:4]1=[N:5][CH:6]=[CH:7][CH:8]=[CH:9]1.[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>>[N:1]2([CH2:2][CH2:3][C:4]1=[N:5][CH:6]=[CH:7][CH:8]=[CH:9]1)[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
| 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!C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2<>C18H22N2O2/c1-3-22-18(21)17-13(2)20(16-9-6-8-15(16)17)12-10-14-7-4-5-11-19-14/h4-5,7,11H,3,6,8-10,12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XPQIPUZPSLAZDV-UHFFFAOYSA-N--JPZKRNNNRXFOTI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OEQCNMBNZR-JPZKRNNNRX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GPDOFNDZOWQTMBAJB-NUHFFFADPSCTJSA"
|
"8BCEF642A5179D90"
|
"NCCC1=NC=CC=C1"
|
ENAMINE2019Q4
|
"EN300-20439"
|
"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2"
|
"InChIKey=XPQIPUZPSLAZDV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20439"
|
"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
| 166
|
"9083018F3A9092F1_F345690D818EBE4F_1031_UN"
|
"9083018F3A9092F1"
|
"CCNC(=O)COC1=CC(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C21H28N2O4"
| 372.4632
| 9
| 1
| 4
| 69.56
| 0.4286
| 498.5733
| 0.7256
| 0.5
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C21H28N2O4/c1-6-22-19(24)13-27-18-10-8-9-17(11-18)12-23-15(4)14(3)20(16(23)5)21(25)26-7-2/h8-11H,6-7,12-13H2,1-5H3,(H,22,24)"
|
"InChIKey=XZAZZISFUBBYPA-UHFFFAOYSA-N"
|
"9083018F3A9092F1"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.236
| 3.136
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"A486D427E95F375A"
|
"[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][NH2:15].[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][CH2:2][NH:3][C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][N:15]2[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!C11H16N2O2/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)<>C21H28N2O4/c1-6-22-19(24)13-27-18-10-8-9-17(11-18)12-23-15(4)14(3)20(16(23)5)21(25)26-7-2/h8-11H,6-7,12-13H2,1-5H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BALUZDRRZZDJGN-UHFFFAOYSA-N--XZAZZISFUBBYPA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XZQQTJOLNC-XZAZZISFUB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YOJVYTMXNNFLFKICM-NUHFFFADPSCTJSA"
|
"2A8A9C4058CF9168"
|
"CCNC(=O)COC1=CC(=CC=C1)CN"
|
ENAMINE2019Q4
|
"EN300-50040"
|
"InChI=1S/C11H16N2O2/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)"
|
"InChIKey=BALUZDRRZZDJGN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50040"
|
"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
| 167
|
"6D7B46F3A6ADAF7F_B51129CF7BF64DD3_1031_UN"
|
"6D7B46F3A6ADAF7F"
|
"CCNC(=O)COC1=CC(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C22H28N2O4"
| 384.4742
| 9
| 1
| 4
| 69.56
| 0.4545
| 540.6298
| 0.7135
| 0.5
|
0 0
| 5
| 28
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H28N2O4/c1-4-23-20(25)14-28-17-9-6-8-16(12-17)13-24-15(3)21(22(26)27-5-2)18-10-7-11-19(18)24/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3,(H,23,25)"
|
"InChIKey=XATHVBOUJRQXKU-UHFFFAOYSA-N"
|
"6D7B46F3A6ADAF7F"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.044
| 3.176
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"DFCF48506D5A265B"
|
"[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][NH2:15].[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][CH2:2][NH:3][C:4](=[O:5])[CH2:6][O:7][C:8]1=[CH:9][C:10](=[CH:11][CH:12]=[CH:13]1)[CH2:14][N:15]2[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/C11H16N2O2/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H28N2O4/c1-4-23-20(25)14-28-17-9-6-8-16(12-17)13-24-15(3)21(22(26)27-5-2)18-10-7-11-19(18)24/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3,(H,23,25)/d+"
|
"Long-RInChIKey=SA-FUHFF-BALUZDRRZZDJGN-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--XATHVBOUJRQXKU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FUOLKAZBGI-XATHVBOUJR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HXEXHWRZIYTFQURYF-NUHFFFADPSCTJSA"
|
"2A8A9C4058CF9168"
|
"CCNC(=O)COC1=CC(=CC=C1)CN"
|
ENAMINE2019Q4
|
"EN300-50040"
|
"InChI=1S/C11H16N2O2/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)"
|
"InChIKey=BALUZDRRZZDJGN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50040"
|
"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
| 168
|
"A1520DB76697D607_CE7034AB1C2E738B_1031_UN"
|
"A1520DB76697D607"
|
"COC1=CC=C(C=C1)CCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C20H27NO3"
| 329.4382
| 8
| 0
| 3
| 40.46
| 0.45
| 392.3452
| 0.7215
| 0.5
|
0 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H27NO3/c1-6-24-20(22)19-14(2)15(3)21(16(19)4)13-7-8-17-9-11-18(23-5)12-10-17/h9-12H,6-8,13H2,1-5H3"
|
"InChIKey=DVVANULMQSSRIH-UHFFFAOYSA-N"
|
"A1520DB76697D607"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.157
| 4.112
| 35
|
"ester 35"
|
"19A85F8BA203BF0A"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH2:10][CH2:11][NH2:12].[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]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH2:10][CH2:11][N:12]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]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H27NO3/c1-6-24-20(22)19-14(2)15(3)21(16(19)4)13-7-8-17-9-11-18(23-5)12-10-17/h9-12H,6-8,13H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-NUZDQSUVPDNSSJ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--DVVANULMQSSRIH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VSSOTFBZPC-DVVANULMQS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FKIUFKBOTJNXBCLPI-NUHFFFADPSCTJSA"
|
"17BFC1E6C56F5CAC"
|
"COC1=CC=C(C=C1)CCCN"
|
ENAMINE2019Q4
|
"EN300-51986"
|
"InChI=1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3"
|
"InChIKey=NUZDQSUVPDNSSJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51986"
|
"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
| 169
|
"D2C902A1513E2235_88247469E6568017_1031_UN"
|
"D2C902A1513E2235"
|
"COC1=CC=C(C=C1)CCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C21H27NO3"
| 341.4492
| 8
| 0
| 3
| 40.46
| 0.4762
| 432.8571
| 0.7194
| 0.5
|
0 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H27NO3/c1-4-25-21(23)20-15(2)22(19-9-5-8-18(19)20)14-6-7-16-10-12-17(24-3)13-11-16/h10-13H,4-9,14H2,1-3H3"
|
"InChIKey=MIZJEBVAMOJKTN-UHFFFAOYSA-N"
|
"D2C902A1513E2235"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.965
| 4.152
| 35
|
"ester 35"
|
"5B6CE256885588F8"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH2:10][CH2:11][NH2:12].[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]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[CH2:9][CH2:10][CH2:11][N:12]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"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27NO3/c1-4-25-21(23)20-15(2)22(19-9-5-8-18(19)20)14-6-7-16-10-12-17(24-3)13-11-16/h10-13H,4-9,14H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-NUZDQSUVPDNSSJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--MIZJEBVAMOJKTN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AXHGLFXLZO-MIZJEBVAMO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VMLOLSYWCCQQOCNOD-NUHFFFADPSCTJSA"
|
"17BFC1E6C56F5CAC"
|
"COC1=CC=C(C=C1)CCCN"
|
ENAMINE2019Q4
|
"EN300-51986"
|
"InChI=1S/C10H15NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8,11H2,1H3"
|
"InChIKey=NUZDQSUVPDNSSJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-51986"
|
"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
| 170
|
"BE63CBC0EBE04AAC_DF88009D73EE8011_1031_UN"
|
"BE63CBC0EBE04AAC"
|
"[N]2(C1=CC(=NO1)C(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C14H15F3N2O3"
| 316.2793
| 4
| 0
| 7
| 57.26
| 0.4286
| 418.6275
| 0.8509
| 0
|
1 0
| 7
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C14H15F3N2O3/c1-5-21-13(20)12-7(2)8(3)19(9(12)4)11-6-10(18-22-11)14(15,16)17/h6H,5H2,1-4H3"
|
"InChIKey=WODSQYWDRAACKU-UHFFFAOYSA-N"
|
"BE63CBC0EBE04AAC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.639
| null | 35
|
"ester 35"
|
"469F2E39485C2A90"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]([F:8])([F:9])[F:10].[CH3:14][CH2:15][O:16][C:17](=[O:18])[CH:19]([CH:20]([CH3:21])[C:22]([CH3:24])=O)[C:25]([CH3:27])=O>>[N:1]2([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]([F:8])([F:9])[F:10])[C:22](=[C:20]([C:19](=[C:25]2[CH3:27])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH3:21])[CH3:24]"
|
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!C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2<>C14H15F3N2O3/c1-5-21-13(20)12-7(2)8(3)19(9(12)4)11-6-10(18-22-11)14(15,16)17/h6H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PAYOWUGPXPPRPB-UHFFFAOYSA-N--WODSQYWDRAACKU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JZQVAYJWGQ-WODSQYWDRA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RIAWSKLSMGYCGUISW-NUHFFFADPSCTJSA"
|
"0647F5D0AAAFAF36"
|
"NC1=CC(=NO1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-50317"
|
"InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2"
|
"InChIKey=PAYOWUGPXPPRPB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50317"
|
"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
| 171
|
"16C8102B38C7F7ED_99DC405F8996738D_1031_UN"
|
"16C8102B38C7F7ED"
|
"[N]2(C1=CC(=NO1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C15H15F3N2O3"
| 328.2903
| 4
| 0
| 7
| 57.26
| 0.4667
| 459.7383
| 0.8487
| 0
|
1 0
| 7
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C15H15F3N2O3/c1-3-22-14(21)13-8(2)20(10-6-4-5-9(10)13)12-7-11(19-23-12)15(16,17)18/h7H,3-6H2,1-2H3"
|
"InChIKey=ZKYOMWFWVWUHDU-UHFFFAOYSA-N"
|
"16C8102B38C7F7ED"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.447
| null | 35
|
"ester 35"
|
"6898C013F03338AC"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]([F:8])([F:9])[F:10].[CH3:14][CH2:15][O:16][C:17](=[O:18])[CH:19]([CH:20]2[CH2:21][CH2:22][CH2:23][C:24]2=O)[C:26]([CH3:28])=O>>[N:1]2([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]([F:8])([F:9])[F:10])[C:24]3=[C:20]([C:19](=[C:26]2[CH3:28])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH2:21][CH2:22][CH2:23]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!C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2<>C15H15F3N2O3/c1-3-22-14(21)13-8(2)20(10-6-4-5-9(10)13)12-7-11(19-23-12)15(16,17)18/h7H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PAYOWUGPXPPRPB-UHFFFAOYSA-N--ZKYOMWFWVWUHDU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WAKWKIFXIQ-ZKYOMWFWVW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FTHHNSQGXPLOQWBND-NUHFFFADPSCTJSA"
|
"0647F5D0AAAFAF36"
|
"NC1=CC(=NO1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-50317"
|
"InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2"
|
"InChIKey=PAYOWUGPXPPRPB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50317"
|
"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
| 172
|
"B16DFC301373A184_91813C45B1EA3681_1031_UN"
|
"B16DFC301373A184"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C24H25FN2O3"
| 408.4715
| 7
| 1
| 4
| 60.33
| 0.25
| 593.0001
| 0.645
| 0.6667
|
0 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C24H25FN2O3/c1-5-30-24(29)22-15(2)16(3)27(17(22)4)14-18-7-6-8-21(13-18)26-23(28)19-9-11-20(25)12-10-19/h6-13H,5,14H2,1-4H3,(H,26,28)"
|
"InChIKey=FGXWAWGBGDAFST-UHFFFAOYSA-N"
|
"B16DFC301373A184"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 4.858
| 4.66
| 93
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 33.3333"
|
"E6B5884B2E1AEB10"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[F:18].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[F:18])[C:40](=[C:38]([C:37](=[C:43]3[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
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!C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)<>C24H25FN2O3/c1-5-30-24(29)22-15(2)16(3)27(17(22)4)14-18-7-6-8-21(13-18)26-23(28)19-9-11-20(25)12-10-19/h6-13H,5,14H2,1-4H3,(H,26,28)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BXXGLZQHWVCWBM-UHFFFAOYSA-N--FGXWAWGBGDAFST-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SSNDGIIXDQ-FGXWAWGBGD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LXSUQRRIZXZUSEBKR-NUHFFFADPSCTJSA"
|
"484EC90868AB19A6"
|
"NCC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-50320"
|
"InChI=1S/C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)"
|
"InChIKey=BXXGLZQHWVCWBM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50320"
|
"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
| 173
|
"56B7D3079D023BFE_D7D57C874B92C51D_1031_UN"
|
"56B7D3079D023BFE"
|
"[N]3(CC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C25H25FN2O3"
| 420.4825
| 7
| 1
| 4
| 60.33
| 0.28
| 636.2566
| 0.6387
| 0.6667
|
0 0
| 5
| 31
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C25H25FN2O3/c1-3-31-25(30)23-16(2)28(22-9-5-8-21(22)23)15-17-6-4-7-20(14-17)27-24(29)18-10-12-19(26)13-11-18/h4,6-7,10-14H,3,5,8-9,15H2,1-2H3,(H,27,29)"
|
"InChIKey=DMFOLJBQPOXKQD-UHFFFAOYSA-N"
|
"56B7D3079D023BFE"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 4.666
| 4.7
| 100
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 40"
|
"F575B510E32D65C1"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[F:18].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5](=[CH:6][CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[CH:13][CH:14]=[C:15]([CH:16]=[CH:17]2)[F:18])[C:42]4=[C:38]([C:37](=[C:44]3[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]4"
|
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!C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)<>C25H25FN2O3/c1-3-31-25(30)23-16(2)28(22-9-5-8-21(22)23)15-17-6-4-7-20(14-17)27-24(29)18-10-12-19(26)13-11-18/h4,6-7,10-14H,3,5,8-9,15H2,1-2H3,(H,27,29)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BXXGLZQHWVCWBM-UHFFFAOYSA-N--DMFOLJBQPOXKQD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FNBWUYZCKW-DMFOLJBQPO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NIKMCTXUWCVOBNOFM-NUHFFFADPSCTJSA"
|
"484EC90868AB19A6"
|
"NCC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F"
|
ENAMINE2019Q4
|
"EN300-50320"
|
"InChI=1S/C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)"
|
"InChIKey=BXXGLZQHWVCWBM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50320"
|
"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
| 174
|
"AC75BA6D7314B86D_02E21C02FBECB904_1031_UN"
|
"AC75BA6D7314B86D"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC3=C2CC(C)(C)NC3(C)C"
|
"C24H34N2O4S"
| 446.6036
| 7
| 1
| 6
| 97.8
| 0.5833
| 697.0668
| 0.6378
| 0
|
1 0
| 6
| 31
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C24H34N2O4S/c1-10-29-21(27)17-13(3)14(4)26(15(17)5)20-18(22(28)30-11-2)16-12-23(6,7)25-24(8,9)19(16)31-20/h25H,10-12H2,1-9H3"
|
"InChIKey=HUWPJIFAPWFRTR-UHFFFAOYSA-N"
|
"AC75BA6D7314B86D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.702
| null | 110
|
"ester 70 unfavorable_heavy_atom_count 40"
|
"B412D1B03B8B93BC"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C:17]2([CH3:18])[CH3:19].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]([CH3:49])[C:50]([CH3:52])=O)[C:53]([CH3:55])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:50](=[C:48]([C:47](=[C:53]1[CH3:55])[C:45]([O:44][CH2:43][CH3:42])=[O:46])[CH3:49])[CH3:52])[S:9][C:10]3=[C:11]2[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C: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!C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3<>C24H34N2O4S/c1-10-29-21(27)17-13(3)14(4)26(15(17)5)20-18(22(28)30-11-2)16-12-23(6,7)25-24(8,9)19(16)31-20/h25H,10-12H2,1-9H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HMDPWCUQODNEGV-UHFFFAOYSA-N--HUWPJIFAPWFRTR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MCMMGWBZOH-HUWPJIFAPW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VLXVSLOLEGDIGCNFY-NUHFFFADPSCTJSA"
|
"DB2DE94F22AD9623"
|
"CCOC(=O)C1=C(N)SC2=C1CC(C)(C)NC2(C)C"
|
ENAMINE2019Q4
|
"EN300-02289"
|
"InChI=1S/C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3"
|
"InChIKey=HMDPWCUQODNEGV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02289"
|
"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
| 175
|
"EFE17CED9704BA66_44B65CC001944A98_1031_UN"
|
"EFE17CED9704BA66"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC4=C3CC(C)(C)NC4(C)C"
|
"C25H34N2O4S"
| 458.6146
| 7
| 1
| 6
| 97.8
| 0.6
| 741.4536
| 0.624
| 0
|
1 0
| 6
| 32
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C25H34N2O4S/c1-8-30-22(28)18-14(3)27(17-12-10-11-15(17)18)21-19(23(29)31-9-2)16-13-24(4,5)26-25(6,7)20(16)32-21/h26H,8-13H2,1-7H3"
|
"InChIKey=YRIMLZROIAOSMU-UHFFFAOYSA-N"
|
"EFE17CED9704BA66"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.51
| null | 117
|
"ester 70 unfavorable_heavy_atom_count 46.6667"
|
"36E94A365F3A7CA8"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C:17]2([CH3:18])[CH3:19].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]3[CH2:49][CH2:50][CH2:51][C:52]3=O)[C:54]([CH3:56])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:52]2=[C:48]([C:47](=[C:54]1[CH3:56])[C:45]([O:44][CH2:43][CH3:42])=[O:46])[CH2:49][CH2:50][CH2:51]2)[S:9][C:10]4=[C:11]3[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C: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!C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3<>C25H34N2O4S/c1-8-30-22(28)18-14(3)27(17-12-10-11-15(17)18)21-19(23(29)31-9-2)16-13-24(4,5)26-25(6,7)20(16)32-21/h26H,8-13H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HMDPWCUQODNEGV-UHFFFAOYSA-N--YRIMLZROIAOSMU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QVIPOJAHXO-YRIMLZROIA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JCMITTCOIPEKSKZJP-NUHFFFADPSCTJSA"
|
"DB2DE94F22AD9623"
|
"CCOC(=O)C1=C(N)SC2=C1CC(C)(C)NC2(C)C"
|
ENAMINE2019Q4
|
"EN300-02289"
|
"InChI=1S/C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3"
|
"InChIKey=HMDPWCUQODNEGV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02289"
|
"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
| 176
|
"248DC2F88AD18F72_CCD97AF7F13F3982_1031_UN"
|
"248DC2F88AD18F72"
|
"[N]3(C1=N[N](C=N1)CC2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H22N4O2"
| 338.4084
| 6
| 0
| 4
| 61.94
| 0.3158
| 454.705
| 0.7146
| 0.3333
|
2 0
| 4
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H22N4O2/c1-5-25-18(24)17-13(2)14(3)23(15(17)4)19-20-12-22(21-19)11-16-9-7-6-8-10-16/h6-10,12H,5,11H2,1-4H3"
|
"InChIKey=YJDARYVMNOAEEE-UHFFFAOYSA-N"
|
"248DC2F88AD18F72"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.493
| 4.044
| 85
|
"plus 50 ester 35"
|
"0B85FE0DC9384ECD"
|
"[NH2:1][C:2]1=[N:3][N:4]([CH:5]=[N:6]1)[CH2:7][C:8]2=[CH:9][CH: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=[N:3][N:4]([CH:5]=[N:6]1)[CH2:7][C:8]2=[CH:9][CH: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/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)<>C19H22N4O2/c1-5-25-18(24)17-13(2)14(3)23(15(17)4)19-20-12-22(21-19)11-16-9-7-6-8-10-16/h6-10,12H,5,11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IOILQNNNLJZCNZ-UHFFFAOYSA-N--YJDARYVMNOAEEE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AYONNWKQCB-YJDARYVMNO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UFUTURCLCUJCQVSFT-NUHFFFADPSCTJSA"
|
"15168FBA287E16A5"
|
"NC1=N[N](C=N1)CC2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-50458"
|
"InChI=1S/C9H10N4/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)"
|
"InChIKey=IOILQNNNLJZCNZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50458"
|
"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
| 177
|
"379F7A66EFB65276_8A8D3A350B47CA1E_1031_UN"
|
"379F7A66EFB65276"
|
"[N]3(C1=N[N](C=N1)CC2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H22N4O2"
| 350.4194
| 6
| 0
| 4
| 61.94
| 0.35
| 496.2029
| 0.7081
| 0.3333
|
2 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H22N4O2/c1-3-26-19(25)18-14(2)24(17-11-7-10-16(17)18)20-21-13-23(22-20)12-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3"
|
"InChIKey=OFDVXAGKNAWNOF-UHFFFAOYSA-N"
|
"379F7A66EFB65276"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.301
| 4.084
| 92
|
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"CB679DF1A856DDE7"
|
"[NH2:1][C:2]1=[N:3][N:4]([CH:5]=[N:6]1)[CH2:7][C:8]2=[CH:9][CH: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=[N:3][N:4]([CH:5]=[N:6]1)[CH2:7][C:8]2=[CH:9][CH: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/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)<>C20H22N4O2/c1-3-26-19(25)18-14(2)24(17-11-7-10-16(17)18)20-21-13-23(22-20)12-15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IOILQNNNLJZCNZ-UHFFFAOYSA-N--OFDVXAGKNAWNOF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LACKRHYVCV-OFDVXAGKNA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FPJUAWPKXSGYCZIQY-NUHFFFADPSCTJSA"
|
"15168FBA287E16A5"
|
"NC1=N[N](C=N1)CC2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-50458"
|
"InChI=1S/C9H10N4/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)"
|
"InChIKey=IOILQNNNLJZCNZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50458"
|
"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
| 178
|
"94FFDD7AACC1C1B5_FCD99C471DC9BCAA_1031_UN"
|
"94FFDD7AACC1C1B5"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=CC=C3"
|
"C23H25NO4S"
| 411.5148
| 8
| 0
| 5
| 85.77
| 0.3043
| 579.2251
| 0.5008
| 0.3333
|
0 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H25NO4S/c1-6-27-22(25)19-14(3)15(4)24(16(19)5)21-20(23(26)28-7-2)18(13-29-21)17-11-9-8-10-12-17/h8-13H,6-7H2,1-5H3"
|
"InChIKey=QCWCTPPFSIMUIR-UHFFFAOYSA-N"
|
"94FFDD7AACC1C1B5"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.146
| null | 97
|
"ester 70 unfavorable_heavy_atom_count 26.6667"
|
"AA4C4D6488947F82"
|
"[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][CH:14]=[CH:15][CH:16]=[CH:17]2.[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]2=[C:7]([N:8]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[S:9][CH:10]=[C:11]2[C:12]3=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3<>C23H25NO4S/c1-6-27-22(25)19-14(3)15(4)24(16(19)5)21-20(23(26)28-7-2)18(13-29-21)17-11-9-8-10-12-17/h8-13H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WYTHTMKMOSPACP-UHFFFAOYSA-N--QCWCTPPFSIMUIR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WFTNDBUOXI-QCWCTPPFSI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IYJALBNNWSSOHMJQG-NUHFFFADPSCTJSA"
|
"2516690AC488938D"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-02862"
|
"InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3"
|
"InChIKey=WYTHTMKMOSPACP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02862"
|
"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
| 179
|
"A5FF941552932579_BA8DDC85E7B14F36_1031_UN"
|
"A5FF941552932579"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=CC=C4"
|
"C24H25NO4S"
| 423.5258
| 8
| 0
| 5
| 85.77
| 0.3333
| 622.3272
| 0.4973
| 0.3333
|
0 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H25NO4S/c1-4-28-23(26)20-15(3)25(19-13-9-12-17(19)20)22-21(24(27)29-5-2)18(14-30-22)16-10-7-6-8-11-16/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3"
|
"InChIKey=ZPUODAWKDFUSBO-UHFFFAOYSA-N"
|
"A5FF941552932579"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.954
| null | 103
|
"ester 70 unfavorable_heavy_atom_count 33.3333"
|
"E2E5E95E852E0B8B"
|
"[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][CH:14]=[CH:15][CH:16]=[CH:17]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]2)[S:9][CH:10]=[C:11]3[C:12]4=[CH:13][CH:14]=[CH:15][CH:16]=[CH:17]4"
|
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!C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3<>C24H25NO4S/c1-4-28-23(26)20-15(3)25(19-13-9-12-17(19)20)22-21(24(27)29-5-2)18(14-30-22)16-10-7-6-8-11-16/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WYTHTMKMOSPACP-UHFFFAOYSA-N--ZPUODAWKDFUSBO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OQCMMXWISZ-ZPUODAWKDF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HOAYWEOAEMDBGHRDS-NUHFFFADPSCTJSA"
|
"2516690AC488938D"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-02862"
|
"InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3"
|
"InChIKey=WYTHTMKMOSPACP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02862"
|
"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
| 180
|
"A8153E95D17E9F87_8830FD40ABB5521E_1031_UN"
|
"A8153E95D17E9F87"
|
"[N]3(C2=NC1=C(C=C(C=C1F)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H16F2N2O2S"
| 350.3824
| 4
| 0
| 6
| 72.36
| 0.2941
| 483.5069
| 0.6796
| 0.3333
|
1 0
| 6
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H16F2N2O2S/c1-5-23-16(22)14-8(2)9(3)21(10(14)4)17-20-15-12(19)6-11(18)7-13(15)24-17/h6-7H,5H2,1-4H3"
|
"InChIKey=APJXHUWSMIIMGZ-UHFFFAOYSA-N"
|
"A8153E95D17E9F87"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.813
| null | 35
|
"ester 35"
|
"B03500D61290DA21"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[C:9]1[F:10])[F:11])[S:12]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[C:9]1[F:10])[F:11])[S:12]2)[C:25](=[C:23]([C:22](=[C:28]3[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)<>C17H16F2N2O2S/c1-5-23-16(22)14-8(2)9(3)21(10(14)4)17-20-15-12(19)6-11(18)7-13(15)24-17/h6-7H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DDKKXSCVPKDRRS-UHFFFAOYSA-N--APJXHUWSMIIMGZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BZHGWNRNDP-APJXHUWSMI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HBCCMSDIOVBIFOYUG-NUHFFFADPSCTJSA"
|
"51FF080D72F47D39"
|
"NC2=NC1=C(C=C(C=C1F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02493"
|
"InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)"
|
"InChIKey=DDKKXSCVPKDRRS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02493"
|
"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
| 181
|
"8399863949742458_CE64BD8251CDA182_1031_UN"
|
"8399863949742458"
|
"[N]3(C2=NC1=C(C=C(C=C1F)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H16F2N2O2S"
| 362.3934
| 4
| 0
| 6
| 72.36
| 0.3333
| 525.3045
| 0.6726
| 0.3333
|
1 0
| 6
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H16F2N2O2S/c1-3-24-17(23)15-9(2)22(13-6-4-5-11(13)15)18-21-16-12(20)7-10(19)8-14(16)25-18/h7-8H,3-6H2,1-2H3"
|
"InChIKey=ZGLHBYHOFKUHJW-UHFFFAOYSA-N"
|
"8399863949742458"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.621
| null | 35
|
"ester 35"
|
"92AF63E1864BD267"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[C:9]1[F:10])[F:11])[S:12]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]3[CH2:24][CH2:25][CH2:26][C:27]3=O)[C:29]([CH3:31])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[C:9]1[F:10])[F:11])[S:12]2)[C:27]4=[C:23]([C:22](=[C:29]3[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)<>C18H16F2N2O2S/c1-3-24-17(23)15-9(2)22(13-6-4-5-11(13)15)18-21-16-12(20)7-10(19)8-14(16)25-18/h7-8H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DDKKXSCVPKDRRS-UHFFFAOYSA-N--ZGLHBYHOFKUHJW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KEZDWPZBSL-ZGLHBYHOFK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZAERGLUNRVZABDAYC-NUHFFFADPSCTJSA"
|
"51FF080D72F47D39"
|
"NC2=NC1=C(C=C(C=C1F)F)S2"
|
ENAMINE2019Q4
|
"EN300-02493"
|
"InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)"
|
"InChIKey=DDKKXSCVPKDRRS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02493"
|
"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
| 182
|
"E1E8FF1C8B978D8B_8C194A6A6EB6E658_1031_UN"
|
"E1E8FF1C8B978D8B"
|
"CC1=C(C=CC=C1)C2=N[NH]C(=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H23N3O2"
| 337.4206
| 5
| 1
| 3
| 59.91
| 0.3
| 471.8576
| 0.7506
| 0.3333
|
1 0
| 4
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H23N3O2/c1-6-25-20(24)19-13(3)14(4)23(15(19)5)18-11-17(21-22-18)16-10-8-7-9-12(16)2/h7-11H,6H2,1-5H3,(H,21,22)"
|
"InChIKey=ZDKNTJVYBBDVLQ-UHFFFAOYSA-N"
|
"E1E8FF1C8B978D8B"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.139
| 4.706
| 35
|
"ester 35"
|
"9F9168A6F333FA9F"
|
"[CH3:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][NH:10][C:12](=[CH:13]2)[NH2:14].[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][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][NH:10][C:12](=[CH:13]2)[N:14]3[C:33](=[C:31]([C:30](=[C:36]3[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H23N3O2/c1-6-25-20(24)19-13(3)14(4)23(15(19)5)18-11-17(21-22-18)16-10-8-7-9-12(16)2/h7-11H,6H2,1-5H3,(H,21,22)/d+"
|
"Long-RInChIKey=SA-FUHFF-CKQCUZKXAXOTEZ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--ZDKNTJVYBBDVLQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AOCTVWWAZC-ZDKNTJVYBB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UONDOYDSJFQSMFTTX-NUHFFFADPSCTJSA"
|
"55D6BF27B7F7C97F"
|
"CC1=C(C=CC=C1)C2=N[NH]C(=C2)N"
|
ENAMINE2019Q4
|
"EN300-61271"
|
"InChI=1S/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)"
|
"InChIKey=CKQCUZKXAXOTEZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-61271"
|
"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
| 183
|
"6A7262BB0E9D2450_CA4D0AA894CE15C4_1031_UN"
|
"6A7262BB0E9D2450"
|
"CC1=C(C=CC=C1)C2=N[NH]C(=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H23N3O2"
| 349.4316
| 5
| 1
| 3
| 59.91
| 0.3333
| 513.4847
| 0.7544
| 0.3333
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H23N3O2/c1-4-26-21(25)20-14(3)24(18-11-7-10-16(18)20)19-12-17(22-23-19)15-9-6-5-8-13(15)2/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,22,23)"
|
"InChIKey=RPQMPWJALOVXSC-UHFFFAOYSA-N"
|
"D84CEA83D2F52C3A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.947
| 4.746
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"3D539FBD13E8BAC9"
|
"[CH3:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][NH:10][C:12](=[CH:13]2)[NH2:14].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][C:2]1=[C:3]([CH:4]=[CH:5][CH:6]=[CH:7]1)[C:8]2=[N:9][NH:10][C:12](=[CH:13]2)[N:14]3[C:35]4=[C:31]([C:30](=[C:37]3[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H23N3O2/c1-4-26-21(25)20-14(3)24(18-11-7-10-16(18)20)19-12-17(22-23-19)15-9-6-5-8-13(15)2/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,22,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-CKQCUZKXAXOTEZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--RPQMPWJALOVXSC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BVZFQJIUDZ-RPQMPWJALO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VLYXYONKNYBMAWIUU-NUHFFFADPSCTJSA"
|
"55D6BF27B7F7C97F"
|
"CC1=C(C=CC=C1)C2=N[NH]C(=C2)N"
|
ENAMINE2019Q4
|
"EN300-61271"
|
"InChI=1S/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)"
|
"InChIKey=CKQCUZKXAXOTEZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-61271"
|
"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
| 184
|
"00A5AAF77E5B4B2B_D4AFCE5ABC518DA4_1031_UN"
|
"00A5AAF77E5B4B2B"
|
"[N]3(C2=NC1=C(C=C(C=C1)Cl)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H17ClN2O2S"
| 348.8465
| 4
| 0
| 4
| 72.36
| 0.2941
| 452.3093
| 0.6756
| 0.3333
|
1 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H17ClN2O2S/c1-5-22-16(21)15-9(2)10(3)20(11(15)4)17-19-13-7-6-12(18)8-14(13)23-17/h6-8H,5H2,1-4H3"
|
"InChIKey=AVAYIWRIYGJJKA-UHFFFAOYSA-N"
|
"00A5AAF77E5B4B2B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.113
| null | 35
|
"ester 35"
|
"ABC9376881CE37E4"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[Cl:10])[S:11]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[Cl:10])[S:11]2)[C:25](=[C:23]([C:22](=[C:28]3[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)<>C17H17ClN2O2S/c1-5-22-16(21)15-9(2)10(3)20(11(15)4)17-19-13-7-6-12(18)8-14(13)23-17/h6-8H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VMNXKIDUTPOHPO-UHFFFAOYSA-N--AVAYIWRIYGJJKA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AQQYFTCYXC-AVAYIWRIYG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DGDXRKCMUVRQNYILP-NUHFFFADPSCTJSA"
|
"0D603B176510A283"
|
"NC2=NC1=C(C=C(C=C1)Cl)S2"
|
ENAMINE2019Q4
|
"EN300-17160"
|
"InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)"
|
"InChIKey=VMNXKIDUTPOHPO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-17160"
|
"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
| 185
|
"472AD406F4BC2052_92FB8E9846297E38_1031_UN"
|
"472AD406F4BC2052"
|
"[N]3(C2=NC1=C(C=C(C=C1)Cl)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H17ClN2O2S"
| 360.8575
| 4
| 0
| 4
| 72.36
| 0.3333
| 493.6392
| 0.6702
| 0.3333
|
1 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H17ClN2O2S/c1-3-23-17(22)16-10(2)21(14-6-4-5-12(14)16)18-20-13-8-7-11(19)9-15(13)24-18/h7-9H,3-6H2,1-2H3"
|
"InChIKey=AMYLBOIRFDROEX-UHFFFAOYSA-N"
|
"472AD406F4BC2052"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.921
| null | 35
|
"ester 35"
|
"395C4D2B5EA27D39"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[Cl:10])[S:11]2.[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]3[CH2:24][CH2:25][CH2:26][C:27]3=O)[C:29]([CH3:31])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[C:7]([CH:8]=[CH:9]1)[Cl:10])[S:11]2)[C:27]4=[C:23]([C:22](=[C:29]3[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)<>C18H17ClN2O2S/c1-3-23-17(22)16-10(2)21(14-6-4-5-12(14)16)18-20-13-8-7-11(19)9-15(13)24-18/h7-9H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VMNXKIDUTPOHPO-UHFFFAOYSA-N--AMYLBOIRFDROEX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JGZHWMPRBQ-AMYLBOIRFD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VLNUISAHOWLZOWORD-NUHFFFADPSCTJSA"
|
"0D603B176510A283"
|
"NC2=NC1=C(C=C(C=C1)Cl)S2"
|
ENAMINE2019Q4
|
"EN300-17160"
|
"InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)"
|
"InChIKey=VMNXKIDUTPOHPO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-17160"
|
"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
| 186
|
"EC74DC072853CD48_6197D4E1C2611755_1031_DP"
|
"EC74DC072853CD48"
|
"NCCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C13H22N2O2"
| 238.329
| 6
| 1
| 3
| 57.25
| 0.6154
| 257.804
| 0.8151
| 0
|
1 0
| 3
| 17
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C13H22N2O2/c1-5-17-13(16)12-9(2)10(3)15(11(12)4)8-6-7-14/h5-8,14H2,1-4H3"
|
"InChIKey=BBQJCKBGAYJFKD-UHFFFAOYSA-N"
|
"EC74DC072853CD48"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 1.598
| 1.369
| 35
|
"ester 35"
|
"D3DAE10EC5911CE0"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][NH2:12].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][N:12]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41]"
|
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!C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)<>C18H30N2O4/c1-8-23-16(21)15-12(2)13(3)20(14(15)4)11-9-10-19-17(22)24-18(5,6)7/h8-11H2,1-7H3,(H,19,22)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-POHWAQLZBIMPRN-UHFFFAOYSA-N--UABWBYMTQCJQQL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RTCBEHIMIL-UABWBYMTQC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VSEJNYJAUALTGHCNS-NUHFFFADPSCTJSA"
|
"B85821AC1B203872"
|
"CC(C)(C)OC(=O)NCCCN"
|
ENAMINE2019Q4
|
"EN300-61762"
|
"InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)"
|
"InChIKey=POHWAQLZBIMPRN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-61762"
|
"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
| 187
|
"A5A44E778650EFA5_27C394233819E4C9_1031_DP"
|
"A5A44E778650EFA5"
|
"NCCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C14H22N2O2"
| 250.34
| 6
| 1
| 3
| 57.25
| 0.6429
| 295.5186
| 0.8275
| 0
|
1 0
| 3
| 18
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C14H22N2O2/c1-3-18-14(17)13-10(2)16(9-5-8-15)12-7-4-6-11(12)13/h3-9,15H2,1-2H3"
|
"InChIKey=HQDCTNRGMGRONY-UHFFFAOYSA-N"
|
"A5A44E778650EFA5"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 1.406
| 1.409
| 35
|
"ester 35"
|
"728EF99A12A7CDFA"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][NH2:12].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]1[CH2:38][CH2:39][CH2:40][C:41]1=O)[C:43]([CH3:45])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][N:12]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]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!C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)<>C19H30N2O4/c1-6-24-17(22)16-13(2)21(15-10-7-9-14(15)16)12-8-11-20-18(23)25-19(3,4)5/h6-12H2,1-5H3,(H,20,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-POHWAQLZBIMPRN-UHFFFAOYSA-N--ORBHMLNLPBHDIR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SBJSVNQJZQ-ORBHMLNLPB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NDQLAOWEENSANKABD-NUHFFFADPSCTJSA"
|
"B85821AC1B203872"
|
"CC(C)(C)OC(=O)NCCCN"
|
ENAMINE2019Q4
|
"EN300-61762"
|
"InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)"
|
"InChIKey=POHWAQLZBIMPRN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-61762"
|
"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
| 188
|
"2E373D75D6736A17_83E5AC22F4015F93_1031_UN"
|
"2E373D75D6736A17"
|
"[N]2(C1=NN=C(SCC=C)S1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H19N3O2S2"
| 337.454
| 7
| 0
| 6
| 110.55
| 0.4
| 410.2488
| 0.4992
| 0
|
2 0
| 6
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H19N3O2S2/c1-6-8-21-15-17-16-14(22-15)18-10(4)9(3)12(11(18)5)13(19)20-7-2/h6H,1,7-8H2,2-5H3"
|
"InChIKey=NDJKPPTZYUYUSF-UHFFFAOYSA-N"
|
"2E373D75D6736A17"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.958
| null | 105
|
"plus 50 alkylthio_N_aromatic 20 ester 35"
|
"BF17AD92B1CF177B"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6][CH2:7][CH:8]=[CH2:9])[S:10]1.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]([CH3:25])[C:26]([CH3:28])=O)[C:29]([CH3:31])=O>>[N:1]2([C:2]1=[N:3][N:4]=[C:5]([S:6][CH2:7][CH:8]=[CH2:9])[S:10]1)[C:26](=[C:24]([C:23](=[C:29]2[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]"
|
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!C5H7N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2H,1,3H2,(H2,6,7)<>C15H19N3O2S2/c1-6-8-21-15-17-16-14(22-15)18-10(4)9(3)12(11(18)5)13(19)20-7-2/h6H,1,7-8H2,2-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KKGCJNIVVSSVRG-UHFFFAOYSA-N--NDJKPPTZYUYUSF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QHAXYZBUEK-NDJKPPTZYU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PJXPMWVYQVXZGDFOY-NUHFFFADPSCTJSA"
|
"5A2A596F2D4070B4"
|
"NC1=NN=C(SCC=C)S1"
|
ENAMINE2019Q4
|
"EN300-02455"
|
"InChI=1S/C5H7N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2H,1,3H2,(H2,6,7)"
|
"InChIKey=KKGCJNIVVSSVRG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02455"
|
"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
| 189
|
"43BE63AFD70693B6_C5B1ECE00E79AC0F_1031_UN"
|
"43BE63AFD70693B6"
|
"[N]2(C1=NN=C(SCC=C)S1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H19N3O2S2"
| 349.465
| 7
| 0
| 6
| 110.55
| 0.4375
| 451.0413
| 0.4959
| 0
|
2 0
| 6
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H19N3O2S2/c1-4-9-22-16-18-17-15(23-16)19-10(3)13(14(20)21-5-2)11-7-6-8-12(11)19/h4H,1,5-9H2,2-3H3"
|
"InChIKey=POHJLGUUYGEHPN-UHFFFAOYSA-N"
|
"43BE63AFD70693B6"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.766
| null | 105
|
"plus 50 alkylthio_N_aromatic 20 ester 35"
|
"859A577F40E916C4"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([S:6][CH2:7][CH:8]=[CH2:9])[S:10]1.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]2[CH2:25][CH2:26][CH2:27][C:28]2=O)[C:30]([CH3:32])=O>>[N:1]2([C:2]1=[N:3][N:4]=[C:5]([S:6][CH2:7][CH:8]=[CH2:9])[S:10]1)[C:28]3=[C:24]([C:23](=[C:30]2[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH2:27]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!C5H7N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2H,1,3H2,(H2,6,7)<>C16H19N3O2S2/c1-4-9-22-16-18-17-15(23-16)19-10(3)13(14(20)21-5-2)11-7-6-8-12(11)19/h4H,1,5-9H2,2-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KKGCJNIVVSSVRG-UHFFFAOYSA-N--POHJLGUUYGEHPN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IQPVBMKJNC-POHJLGUUYG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SOEWMTYUOGDGSWXLZ-NUHFFFADPSCTJSA"
|
"5A2A596F2D4070B4"
|
"NC1=NN=C(SCC=C)S1"
|
ENAMINE2019Q4
|
"EN300-02455"
|
"InChI=1S/C5H7N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2H,1,3H2,(H2,6,7)"
|
"InChIKey=KKGCJNIVVSSVRG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02455"
|
"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
| 190
|
"C39C7D4976A93975_E52EB3F9168CB312_1031_UN"
|
"C39C7D4976A93975"
|
"CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H25NO4S"
| 411.5148
| 8
| 0
| 5
| 85.77
| 0.3043
| 579.2251
| 0.5137
| 0.3333
|
0 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H25NO4S/c1-6-27-22(25)18-13-19(17-11-9-8-10-12-17)29-21(18)24-15(4)14(3)20(16(24)5)23(26)28-7-2/h8-13H,6-7H2,1-5H3"
|
"InChIKey=VGVMRZFYNFXBRK-UHFFFAOYSA-N"
|
"C39C7D4976A93975"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.816
| null | 97
|
"ester 70 unfavorable_heavy_atom_count 26.6667"
|
"C42C92D7F7BD83F0"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[NH2:17].[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](=[CH:10]1)[C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[N:17]3[C:39](=[C:37]([C:36](=[C:42]3[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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3<>C23H25NO4S/c1-6-27-22(25)18-13-19(17-11-9-8-10-12-17)29-21(18)24-15(4)14(3)20(16(24)5)23(26)28-7-2/h8-13H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WIVNPGXPJBBZQH-UHFFFAOYSA-N--VGVMRZFYNFXBRK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BXRGPNFLWV-VGVMRZFYNF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AQFDGHFEFQYJOPCPT-NUHFFFADPSCTJSA"
|
"3CE146B4CFCD9C35"
|
"CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-02938"
|
"InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3"
|
"InChIKey=WIVNPGXPJBBZQH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02938"
|
"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
| 191
|
"2623D18CC626DA82_A37AF33BECF4408E_1031_UN"
|
"2623D18CC626DA82"
|
"CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H25NO4S"
| 423.5258
| 8
| 0
| 5
| 85.77
| 0.3333
| 622.3272
| 0.5084
| 0.3333
|
0 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H25NO4S/c1-4-28-23(26)18-14-20(16-10-7-6-8-11-16)30-22(18)25-15(3)21(24(27)29-5-2)17-12-9-13-19(17)25/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3"
|
"InChIKey=LZCQYDIVDRCDSF-UHFFFAOYSA-N"
|
"2623D18CC626DA82"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.624
| null | 103
|
"ester 70 unfavorable_heavy_atom_count 33.3333"
|
"DE7AA044C173EB16"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[NH2:17].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[N:17]3[C:41]4=[C:37]([C:36](=[C:43]3[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]4"
|
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!C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3<>C24H25NO4S/c1-4-28-23(26)18-14-20(16-10-7-6-8-11-16)30-22(18)25-15(3)21(24(27)29-5-2)17-12-9-13-19(17)25/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WIVNPGXPJBBZQH-UHFFFAOYSA-N--LZCQYDIVDRCDSF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KEFFUTSERH-LZCQYDIVDR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZJEHAOHXVCWORRHWR-NUHFFFADPSCTJSA"
|
"3CE146B4CFCD9C35"
|
"CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-02938"
|
"InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3"
|
"InChIKey=WIVNPGXPJBBZQH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02938"
|
"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
| 192
|
"8487444118902A83_D619B87B9A28F25A_1031_UN"
|
"8487444118902A83"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC3=C2CCC3"
|
"C20H25NO4S"
| 375.4818
| 7
| 0
| 5
| 85.77
| 0.5
| 541.9042
| 0.6693
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4S/c1-6-24-19(22)16-11(3)12(4)21(13(16)5)18-17(20(23)25-7-2)14-9-8-10-15(14)26-18/h6-10H2,1-5H3"
|
"InChIKey=DUXXSPOTVWZPLQ-UHFFFAOYSA-N"
|
"8487444118902A83"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.091
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"BE2E61F356114EBB"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]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:9][C:10]3=[C:11]2[CH2:12][CH2:13][CH2:14]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/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25NO4S/c1-6-24-19(22)16-11(3)12(4)21(13(16)5)18-17(20(23)25-7-2)14-9-8-10-15(14)26-18/h6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-BOJXCJDYZJSPMZ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--DUXXSPOTVWZPLQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UGAFAYIPCD-DUXXSPOTVW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DQIIXSHDHUNFMXOCD-NUHFFFADPSCTJSA"
|
"0FD64D364369DD7D"
|
"CCOC(=O)C1=C(N)SC2=C1CCC2"
|
ENAMINE2019Q4
|
"EN300-02303"
|
"InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3"
|
"InChIKey=BOJXCJDYZJSPMZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02303"
|
"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
| 193
|
"131D34A578CA0450_904DF8B9605001C6_1031_UN"
|
"131D34A578CA0450"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC4=C3CCC4"
|
"C21H25NO4S"
| 387.4928
| 7
| 0
| 5
| 85.77
| 0.5238
| 584.5289
| 0.6575
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H25NO4S/c1-4-25-20(23)17-12(3)22(15-10-6-8-13(15)17)19-18(21(24)26-5-2)14-9-7-11-16(14)27-19/h4-11H2,1-3H3"
|
"InChIKey=XJPOORUPKQJJSV-UHFFFAOYSA-N"
|
"131D34A578CA0450"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.899
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"6CEF23E7238812CD"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][C:10]2=[C:11]1[CH2:12][CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]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:9][C:10]4=[C:11]3[CH2:12][CH2:13][CH2:14]4"
|
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/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25NO4S/c1-4-25-20(23)17-12(3)22(15-10-6-8-13(15)17)19-18(21(24)26-5-2)14-9-7-11-16(14)27-19/h4-11H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-BOJXCJDYZJSPMZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--XJPOORUPKQJJSV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FWCKNKOUMY-XJPOORUPKQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZQLWCIACPNYICCKAE-NUHFFFADPSCTJSA"
|
"0FD64D364369DD7D"
|
"CCOC(=O)C1=C(N)SC2=C1CCC2"
|
ENAMINE2019Q4
|
"EN300-02303"
|
"InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3"
|
"InChIKey=BOJXCJDYZJSPMZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02303"
|
"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
| 194
|
"99B72676DFEE37E4_8107C64635E1A4D7_1031_UN"
|
"99B72676DFEE37E4"
|
"[N]3(C1=CC(=NO1)C2=CC(=CC=C2)C(F)(F)F)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H19F3N2O3"
| 392.3769
| 5
| 0
| 7
| 57.26
| 0.3
| 559.3042
| 0.6172
| 0.3333
|
1 0
| 7
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H19F3N2O3/c1-5-27-19(26)18-11(2)12(3)25(13(18)4)17-10-16(24-28-17)14-7-6-8-15(9-14)20(21,22)23/h6-10H,5H2,1-4H3"
|
"InChIKey=NONGZTJZHQJRRL-UHFFFAOYSA-N"
|
"99B72676DFEE37E4"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.579
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"64D31557147B963F"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[C:13]([F:14])([F:15])[F:16].[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][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[C:13]([F:14])([F:15])[F:16])[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!C10H7F3N2O/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2<>C20H19F3N2O3/c1-5-27-19(26)18-11(2)12(3)25(13(18)4)17-10-16(24-28-17)14-7-6-8-15(9-14)20(21,22)23/h6-10H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-RSEUZDISEUUYML-UHFFFAOYSA-N--NONGZTJZHQJRRL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NXKPYQDLNU-NONGZTJZHQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KSPICGMQHUFEMFLBB-NUHFFFADPSCTJSA"
|
"58C8330BECA08BF0"
|
"NC1=CC(=NO1)C2=CC(=CC=C2)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-54440"
|
"InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2"
|
"InChIKey=RSEUZDISEUUYML-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-54440"
|
"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
| 195
|
"64CED00E14EDC19D_C7538684CF99574B_1031_UN"
|
"64CED00E14EDC19D"
|
"[N]3(C1=CC(=NO1)C2=CC(=CC=C2)C(F)(F)F)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H19F3N2O3"
| 404.3879
| 5
| 0
| 7
| 57.26
| 0.3333
| 602.2106
| 0.6164
| 0.3333
|
1 0
| 7
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H19F3N2O3/c1-3-28-20(27)19-12(2)26(17-9-5-8-15(17)19)18-11-16(25-29-18)13-6-4-7-14(10-13)21(22,23)24/h4,6-7,10-11H,3,5,8-9H2,1-2H3"
|
"InChIKey=SOPBTTYNGZORON-UHFFFAOYSA-N"
|
"64CED00E14EDC19D"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.387
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"1D9C4D31CC85A8E3"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[C:13]([F:14])([F:15])[F:16].[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][C:4](=[N:5][O:6]1)[C:7]2=[CH:8][C:9](=[CH:10][CH:11]=[CH:12]2)[C:13]([F:14])([F:15])[F:16])[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/C10H7F3N2O/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H19F3N2O3/c1-3-28-20(27)19-12(2)26(17-9-5-8-15(17)19)18-11-16(25-29-18)13-6-4-7-14(10-13)21(22,23)24/h4,6-7,10-11H,3,5,8-9H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-RSEUZDISEUUYML-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--SOPBTTYNGZORON-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UOXKUBABJZ-SOPBTTYNGZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OXZBVZDEGPBAHVBEM-NUHFFFADPSCTJSA"
|
"58C8330BECA08BF0"
|
"NC1=CC(=NO1)C2=CC(=CC=C2)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-54440"
|
"InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2"
|
"InChIKey=RSEUZDISEUUYML-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-54440"
|
"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
| 196
|
"F7BA244482578285_B86EEB4564E48661_1031_UN"
|
"F7BA244482578285"
|
"[N]3(CC1CCCOC1C2=CC=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C22H29NO3"
| 355.476
| 6
| 0
| 3
| 40.46
| 0.5
| 462.3037
| 0.7662
| 0.5
|
0 0
| 3
| 26
|
"2 0 2 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H29NO3/c1-5-25-22(24)20-15(2)16(3)23(17(20)4)14-19-12-9-13-26-21(19)18-10-7-6-8-11-18/h6-8,10-11,19,21H,5,9,12-14H2,1-4H3"
|
"InChIKey=URHRXBYUHZXWBC-UHFFFAOYSA-N"
|
"F7BA244482578285"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.377
| 4.369
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"AE354798C09706D4"
|
"[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][O:7][CH:8]1[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2.[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]3([CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][O:7][CH:8]1[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:40](=[C:38]([C:37](=[C:43]3[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
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!C12H17NO/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2<>C22H29NO3/c1-5-25-22(24)20-15(2)16(3)23(17(20)4)14-19-12-9-13-26-21(19)18-10-7-6-8-11-18/h6-8,10-11,19,21H,5,9,12-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PFCSXYMDUSDGAZ-UHFFFAOYSA-N--URHRXBYUHZXWBC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IHWMATKJUT-URHRXBYUHZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OCQAJASALSUKBIOHE-NUHFFFADPSCTJSA"
|
"61A11E08BDA5A946"
|
"NCC1CCCOC1C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-50318"
|
"InChI=1S/C12H17NO/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2"
|
"InChIKey=PFCSXYMDUSDGAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50318"
|
"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
| 197
|
"D51382391A70D029_FE3AAB879E9C75FD_1031_UN"
|
"D51382391A70D029"
|
"[N]3(CC1CCCOC1C2=CC=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C23H29NO3"
| 367.487
| 6
| 0
| 3
| 40.46
| 0.5217
| 503.8519
| 0.7607
| 0.5
|
0 0
| 3
| 27
|
"2 0 2 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C23H29NO3/c1-3-26-23(25)21-16(2)24(20-13-7-12-19(20)21)15-18-11-8-14-27-22(18)17-9-5-4-6-10-17/h4-6,9-10,18,22H,3,7-8,11-15H2,1-2H3"
|
"InChIKey=APDBTMSCQZIQQC-UHFFFAOYSA-N"
|
"D51382391A70D029"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.185
| 4.409
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"A83B5FEB54FBAB5F"
|
"[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][O:7][CH:8]1[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]3[CH2:39][CH2:40][CH2:41][C:42]3=O)[C:44]([CH3:46])=O>>[N:1]3([CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][O:7][CH:8]1[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:42]4=[C:38]([C:37](=[C:44]3[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]4"
|
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!C12H17NO/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2<>C23H29NO3/c1-3-26-23(25)21-16(2)24(20-13-7-12-19(20)21)15-18-11-8-14-27-22(18)17-9-5-4-6-10-17/h4-6,9-10,18,22H,3,7-8,11-15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PFCSXYMDUSDGAZ-UHFFFAOYSA-N--APDBTMSCQZIQQC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QCMJANCUYJ-APDBTMSCQZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CZFLMRDQZAPIBHYJS-NUHFFFADPSCTJSA"
|
"61A11E08BDA5A946"
|
"NCC1CCCOC1C2=CC=CC=C2"
|
ENAMINE2019Q4
|
"EN300-50318"
|
"InChI=1S/C12H17NO/c13-9-11-7-4-8-14-12(11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2"
|
"InChIKey=PFCSXYMDUSDGAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50318"
|
"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
| 198
|
"3A3603F4EDAC6558_99FBEF6F343BA45F_1031_UN"
|
"3A3603F4EDAC6558"
|
"COC1=CC=C(C=C1)C2=C(C(=C(O2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C#N)C4=CC=C(C=C4)OC"
|
"C29H28N2O5"
| 484.5506
| 8
| 0
| 6
| 86.62
| 0.2414
| 781.7791
| 0.3667
| 0.5
|
0 0
| 6
| 36
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C29H28N2O5/c1-7-35-29(32)25-17(2)18(3)31(19(25)4)28-24(16-30)26(20-8-12-22(33-5)13-9-20)27(36-28)21-10-14-23(34-6)15-11-21/h8-15H,7H2,1-6H3"
|
"InChIKey=FONHEMKVYXVCNX-UHFFFAOYSA-N"
|
"3A3603F4EDAC6558"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.043
| null | 158
|
"ester 35 unfavorable_heavy_atom_count 73.3333 furan 50"
|
"DB2FD10DDEC6DDDF"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([C:11](=[C:12]([O:13]2)[NH2:14])[C:15]#[N:16])[C:17]3=[CH:18][CH:19]=[C:20]([CH:21]=[CH:22]3)[O:23][CH3:24].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH:46]([CH:47]([CH3:48])[C:49]([CH3:51])=O)[C:52]([CH3:54])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([C:11](=[C:12]([O:13]2)[N:14]3[C:49](=[C:47]([C:46](=[C:52]3[CH3:54])[C:44]([O:43][CH2:42][CH3:41])=[O:45])[CH3:48])[CH3:51])[C:15]#[N:16])[C:17]4=[CH:18][CH:19]=[C:20]([CH:21]=[CH:22]4)[O: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!C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3<>C29H28N2O5/c1-7-35-29(32)25-17(2)18(3)31(19(25)4)28-24(16-30)26(20-8-12-22(33-5)13-9-20)27(36-28)21-10-14-23(34-6)15-11-21/h8-15H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DEQCWXNKHKLPFP-UHFFFAOYSA-N--FONHEMKVYXVCNX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LRHOMCDSVG-FONHEMKVYX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JIKKXYOPYRPTOTFON-NUHFFFADPSCTJSA"
|
"40341A22ED7A8B78"
|
"COC1=CC=C(C=C1)C2=C(C(=C(O2)N)C#N)C3=CC=C(C=C3)OC"
|
ENAMINE2019Q4
|
"EN300-02594"
|
"InChI=1S/C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3"
|
"InChIKey=DEQCWXNKHKLPFP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02594"
|
"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
| 199
|
"983B1D73BD7E7FA3_DFAFAFADCE4357C3_1031_UN"
|
"983B1D73BD7E7FA3"
|
"COC1=CC=C(C=C1)C2=C(C(=C(O2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C#N)C5=CC=C(C=C5)OC"
|
"C30H28N2O5"
| 496.5616
| 8
| 0
| 6
| 86.62
| 0.2667
| 827.0735
| 0.3652
| 0.5
|
0 0
| 6
| 37
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C30H28N2O5/c1-5-36-30(33)26-18(2)32(25-8-6-7-23(25)26)29-24(17-31)27(19-9-13-21(34-3)14-10-19)28(37-29)20-11-15-22(35-4)16-12-20/h9-16H,5-8H2,1-4H3"
|
"InChIKey=QMTJVCMNXNVKQT-UHFFFAOYSA-N"
|
"983B1D73BD7E7FA3"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.851
| null | 165
|
"ester 35 unfavorable_heavy_atom_count 80 furan 50"
|
"DFB32A95697F510B"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([C:11](=[C:12]([O:13]2)[NH2:14])[C:15]#[N:16])[C:17]3=[CH:18][CH:19]=[C:20]([CH:21]=[CH:22]3)[O:23][CH3:24].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH:46]([CH:47]4[CH2:48][CH2:49][CH2:50][C:51]4=O)[C:53]([CH3:55])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([C:11](=[C:12]([O:13]2)[N:14]3[C:51]4=[C:47]([C:46](=[C:53]3[CH3:55])[C:44]([O:43][CH2:42][CH3:41])=[O:45])[CH2:48][CH2:49][CH2:50]4)[C:15]#[N:16])[C:17]5=[CH:18][CH:19]=[C:20]([CH:21]=[CH:22]5)[O: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!C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3<>C30H28N2O5/c1-5-36-30(33)26-18(2)32(25-8-6-7-23(25)26)29-24(17-31)27(19-9-13-21(34-3)14-10-19)28(37-29)20-11-15-22(35-4)16-12-20/h9-16H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DEQCWXNKHKLPFP-UHFFFAOYSA-N--QMTJVCMNXNVKQT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SLQRJTOBIV-QMTJVCMNXN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OFCRCNQYBKIFHOPPK-NUHFFFADPSCTJSA"
|
"40341A22ED7A8B78"
|
"COC1=CC=C(C=C1)C2=C(C(=C(O2)N)C#N)C3=CC=C(C=C3)OC"
|
ENAMINE2019Q4
|
"EN300-02594"
|
"InChI=1S/C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3"
|
"InChIKey=DEQCWXNKHKLPFP-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02594"
|
"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
| 200
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.