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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"16CF38A6E2905B37_F292CFF6D3AA9A42_1031_UN"
|
"16CF38A6E2905B37"
|
"COC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2CC(C)C"
|
"C20H27NO4S"
| 377.4976
| 8
| 0
| 5
| 85.77
| 0.5
| 512.0396
| 0.6154
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H27NO4S/c1-8-25-20(23)16-12(4)13(5)21(14(16)6)18-17(19(22)24-7)15(10-26-18)9-11(2)3/h10-11H,8-9H2,1-7H3"
|
"InChIKey=JGDBDONOZZIJEI-UHFFFAOYSA-N"
|
"16CF38A6E2905B37"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.55
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"BE197D762D14585B"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][CH:9]=[C:10]1[CH2:11][CH:12]([CH3:13])[CH3:14].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]2=[C:6]([N:7]1[C:38](=[C:36]([C:35](=[C:41]1[CH3:43])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH3:37])[CH3:40])[S:8][CH:9]=[C:10]2[CH2:11][CH:12]([CH3:13])[CH3:14]"
|
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/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H27NO4S/c1-8-25-20(23)16-12(4)13(5)21(14(16)6)18-17(19(22)24-7)15(10-26-18)9-11(2)3/h10-11H,8-9H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-XVYAEAXXDWJBDM-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--JGDBDONOZZIJEI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OKRBSFNYIW-JGDBDONOZZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FOHAFWJNJZMWGNCHK-NUHFFFADPSCTJSA"
|
"2B5D3ABB0AEBB565"
|
"COC(=O)C1=C(N)SC=C1CC(C)C"
|
ENAMINE2019Q4
|
"EN300-14353"
|
"InChI=1S/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3"
|
"InChIKey=XVYAEAXXDWJBDM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14353"
|
"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
| 401
|
"656198C8FC59405D_B4C68F3429D269DE_1031_UN"
|
"656198C8FC59405D"
|
"COC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3CC(C)C"
|
"C21H27NO4S"
| 389.5086
| 8
| 0
| 5
| 85.77
| 0.5238
| 554.2997
| 0.6096
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H27NO4S/c1-6-26-21(24)17-13(4)22(16-9-7-8-15(16)17)19-18(20(23)25-5)14(11-27-19)10-12(2)3/h11-12H,6-10H2,1-5H3"
|
"InChIKey=JDWZQHDEYIAOFO-UHFFFAOYSA-N"
|
"656198C8FC59405D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.358
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"FC0B7D4BA2C1D2C8"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][CH:9]=[C:10]1[CH2:11][CH:12]([CH3:13])[CH3:14].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]2[CH2:37][CH2:38][CH2:39][C:40]2=O)[C:42]([CH3:44])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]3=[C:6]([N:7]1[C:40]2=[C:36]([C:35](=[C:42]1[CH3:44])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH2:37][CH2:38][CH2:39]2)[S:8][CH:9]=[C:10]3[CH2:11][CH:12]([CH3:13])[CH3:14]"
|
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/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H27NO4S/c1-6-26-21(24)17-13(4)22(16-9-7-8-15(16)17)19-18(20(23)25-5)14(11-27-19)10-12(2)3/h11-12H,6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-XVYAEAXXDWJBDM-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JDWZQHDEYIAOFO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FJLDCCJQFA-JDWZQHDEYI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZDYFDXQLCPJJBDWKE-NUHFFFADPSCTJSA"
|
"2B5D3ABB0AEBB565"
|
"COC(=O)C1=C(N)SC=C1CC(C)C"
|
ENAMINE2019Q4
|
"EN300-14353"
|
"InChI=1S/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3"
|
"InChIKey=XVYAEAXXDWJBDM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14353"
|
"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
| 402
|
"46C82943CC244F91_CAC037B906A18728_1031_UN"
|
"46C82943CC244F91"
|
"CCOC(=O)C1=C(C)OC(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H22N2O5"
| 358.3932
| 7
| 0
| 6
| 94.46
| 0.4211
| 585.7237
| 0.7504
| 0
|
0 0
| 6
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H22N2O5/c1-7-24-18(22)15-10(3)11(4)21(12(15)5)17-14(9-20)16(13(6)26-17)19(23)25-8-2/h7-8H2,1-6H3"
|
"InChIKey=CFSPDMVERZHYFY-UHFFFAOYSA-N"
|
"46C82943CC244F91"
| 0
| null | 0
|
""
|
"0 0 0 0 1 0"
| 2.915
| null | 127
|
"ester 70 unfavorable_heavy_atom_count 6.66667 furan 50"
|
"8EA0CA7D3DD23015"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[O:9][C:10](=[C:11]1[C:12]#[N:13])[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[O:9][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H10N2O3/c1-3-13-9(12)7-5(2)14-8(11)6(7)4-10/h3,11H2,1-2H3<>C19H22N2O5/c1-7-24-18(22)15-10(3)11(4)21(12(15)5)17-14(9-20)16(13(6)26-17)19(23)25-8-2/h7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VMLFLMJTRHHRBL-UHFFFAOYSA-N--CFSPDMVERZHYFY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UVDYFSKXFO-CFSPDMVERZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JSSGLOQRTMRXGGFTS-NUHFFFADPSCTJSA"
|
"130FC2F4DFE0A80F"
|
"CCOC(=O)C1=C(C)OC(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-10531"
|
"InChI=1S/C9H10N2O3/c1-3-13-9(12)7-5(2)14-8(11)6(7)4-10/h3,11H2,1-2H3"
|
"InChIKey=VMLFLMJTRHHRBL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10531"
|
"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
| 403
|
"EA6881CE7F859A72_8C94777BFCD974B4_1031_UN"
|
"EA6881CE7F859A72"
|
"CCOC(=O)C1=C(C)OC(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H22N2O5"
| 370.4042
| 7
| 0
| 6
| 94.46
| 0.45
| 629.1067
| 0.7391
| 0
|
0 0
| 6
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H22N2O5/c1-5-25-19(23)16-11(3)22(15-9-7-8-13(15)16)18-14(10-21)17(12(4)27-18)20(24)26-6-2/h5-9H2,1-4H3"
|
"InChIKey=NYZLEWCZZVOGJT-UHFFFAOYSA-N"
|
"EA6881CE7F859A72"
| 0
| null | 0
|
""
|
"0 0 0 0 1 0"
| 2.723
| null | 133
|
"ester 70 unfavorable_heavy_atom_count 13.3333 furan 50"
|
"B08AE9CE07A480A0"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[O:9][C:10](=[C:11]1[C:12]#[N:13])[NH2:14].[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[O:9][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H10N2O3/c1-3-13-9(12)7-5(2)14-8(11)6(7)4-10/h3,11H2,1-2H3<>C20H22N2O5/c1-5-25-19(23)16-11(3)22(15-9-7-8-13(15)16)18-14(10-21)17(12(4)27-18)20(24)26-6-2/h5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VMLFLMJTRHHRBL-UHFFFAOYSA-N--NYZLEWCZZVOGJT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VPUSAFFFOX-NYZLEWCZZV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CPSWMYDYYUUNDLMAA-NUHFFFADPSCTJSA"
|
"130FC2F4DFE0A80F"
|
"CCOC(=O)C1=C(C)OC(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-10531"
|
"InChI=1S/C9H10N2O3/c1-3-13-9(12)7-5(2)14-8(11)6(7)4-10/h3,11H2,1-2H3"
|
"InChIKey=VMLFLMJTRHHRBL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10531"
|
"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
| 404
|
"7B7C96A8249E8C1A_C3E8B57D62D4FB1C_1031_UN"
|
"7B7C96A8249E8C1A"
|
"[N]3(CC1=C(C=CC=C1)CN2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H32N2O2"
| 368.518
| 7
| 0
| 3
| 34.47
| 0.5217
| 476.9988
| 0.7237
| 0.5
|
1 0
| 3
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N2O2/c1-5-27-23(26)22-17(2)18(3)25(19(22)4)16-21-12-8-7-11-20(21)15-24-13-9-6-10-14-24/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3"
|
"InChIKey=MYPAAJYWBALGSQ-UHFFFAOYSA-N"
|
"7B7C96A8249E8C1A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.341
| 4.61
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"6A23305A57D3C650"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]([CH3:43])[C:44]([CH3:46])=O)[C:47]([CH3:49])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[C:44](=[C:42]([C:41](=[C:47]3[CH3:49])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH3:43])[CH3:46]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2<>C23H32N2O2/c1-5-27-23(26)22-17(2)18(3)25(19(22)4)16-21-12-8-7-11-20(21)15-24-13-9-6-10-14-24/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LVWBHCPEDVLOCV-UHFFFAOYSA-N--MYPAAJYWBALGSQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KYSVRFGANU-MYPAAJYWBA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NERTWIKSOIRTPZJOL-NUHFFFADPSCTJSA"
|
"1A274030BB95D43B"
|
"NCC1=C(C=CC=C1)CN2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-14895"
|
"InChI=1S/C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2"
|
"InChIKey=LVWBHCPEDVLOCV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14895"
|
"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
| 405
|
"09A2378A74BADB81_85BCF5BF98AC0880_1031_UN"
|
"09A2378A74BADB81"
|
"[N]3(CC1=C(C=CC=C1)CN2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H32N2O2"
| 380.529
| 7
| 0
| 3
| 34.47
| 0.5417
| 518.7345
| 0.7165
| 0.5
|
1 0
| 3
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H32N2O2/c1-3-28-24(27)23-18(2)26(22-13-9-12-21(22)23)17-20-11-6-5-10-19(20)16-25-14-7-4-8-15-25/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3"
|
"InChIKey=FBYGIXGEEASCOO-UHFFFAOYSA-N"
|
"09A2378A74BADB81"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.149
| 4.65
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"2DF13556E3B37F06"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH:41]([CH:42]3[CH2:43][CH2:44][CH2:45][C:46]3=O)[C:48]([CH3:50])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[C:46]4=[C:42]([C:41](=[C:48]3[CH3:50])[C:39]([O:38][CH2:37][CH3:36])=[O:40])[CH2:43][CH2:44][CH2:45]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2<>C24H32N2O2/c1-3-28-24(27)23-18(2)26(22-13-9-12-21(22)23)17-20-11-6-5-10-19(20)16-25-14-7-4-8-15-25/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LVWBHCPEDVLOCV-UHFFFAOYSA-N--FBYGIXGEEASCOO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FWSKJIINKZ-FBYGIXGEEA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VZOCXLARNHWSQVSRF-NUHFFFADPSCTJSA"
|
"1A274030BB95D43B"
|
"NCC1=C(C=CC=C1)CN2CCCCC2"
|
ENAMINE2019Q4
|
"EN300-14895"
|
"InChI=1S/C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2"
|
"InChIKey=LVWBHCPEDVLOCV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14895"
|
"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
| 406
|
"CECF4C9A7CEF09AC_95F0BA375C577D2E_1031_UN"
|
"CECF4C9A7CEF09AC"
|
"CC(C)OC(=O)CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C16H25NO4"
| 295.3778
| 8
| 0
| 4
| 57.53
| 0.625
| 369.2885
| 0.73
| 0
|
0 0
| 4
| 21
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C16H25NO4/c1-7-20-16(19)15-11(4)12(5)17(13(15)6)9-8-14(18)21-10(2)3/h10H,7-9H2,1-6H3"
|
"InChIKey=VAVLNVRDKGQCQH-UHFFFAOYSA-N"
|
"CECF4C9A7CEF09AC"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 2.76
| 2.612
| 70
|
"ester 70"
|
"10DC46074B12DCEE"
|
"[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[CH2:7][CH2:8][NH2:9].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]([CH3:30])[C:31]([CH3:33])=O)[C:34]([CH3:36])=O>>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[CH2:7][CH2:8][N:9]1[C:31](=[C:29]([C:28](=[C:34]1[CH3:36])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH3:30])[CH3:33]"
|
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!C6H13NO2/c1-5(2)9-6(8)3-4-7/h5H,3-4,7H2,1-2H3<>C16H25NO4/c1-7-20-16(19)15-11(4)12(5)17(13(15)6)9-8-14(18)21-10(2)3/h10H,7-9H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZOPZESRASFRAIT-UHFFFAOYSA-N--VAVLNVRDKGQCQH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SLXISIKQNK-VAVLNVRDKG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NYDJZNKBNAMNNIQBZ-NUHFFFADPSCTJSA"
|
"4C3F4F7A85165209"
|
"CC(C)OC(=O)CCN"
|
ENAMINE2019Q4
|
"EN300-23155"
|
"InChI=1S/C6H13NO2/c1-5(2)9-6(8)3-4-7/h5H,3-4,7H2,1-2H3"
|
"InChIKey=ZOPZESRASFRAIT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-23155"
|
"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
| 407
|
"A505E7E67B2BB243_D3A4FAF5A62F8EB2_1031_UN"
|
"A505E7E67B2BB243"
|
"CC(C)OC(=O)CC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C17H25NO4"
| 307.3888
| 8
| 0
| 4
| 57.53
| 0.6471
| 409.4631
| 0.7309
| 0
|
0 0
| 4
| 22
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C17H25NO4/c1-5-21-17(20)16-12(4)18(14-8-6-7-13(14)16)10-9-15(19)22-11(2)3/h11H,5-10H2,1-4H3"
|
"InChIKey=NBZHVTYGFYVDGZ-UHFFFAOYSA-N"
|
"A505E7E67B2BB243"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.568
| 2.652
| 70
|
"ester 70"
|
"335E6A72A0F1D469"
|
"[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[CH2:7][CH2:8][NH2:9].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]1[CH2:30][CH2:31][CH2:32][C:33]1=O)[C:35]([CH3:37])=O>>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[CH2:7][CH2:8][N:9]1[C:33]2=[C:29]([C:28](=[C:35]1[CH3:37])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH2:30][CH2:31][CH2:32]2"
|
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!C6H13NO2/c1-5(2)9-6(8)3-4-7/h5H,3-4,7H2,1-2H3<>C17H25NO4/c1-5-21-17(20)16-12(4)18(14-8-6-7-13(14)16)10-9-15(19)22-11(2)3/h11H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZOPZESRASFRAIT-UHFFFAOYSA-N--NBZHVTYGFYVDGZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CKGKVPAFLG-NBZHVTYGFY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YDQGBFNOVVJTLBLCV-NUHFFFADPSCTJSA"
|
"4C3F4F7A85165209"
|
"CC(C)OC(=O)CCN"
|
ENAMINE2019Q4
|
"EN300-23155"
|
"InChI=1S/C6H13NO2/c1-5(2)9-6(8)3-4-7/h5H,3-4,7H2,1-2H3"
|
"InChIKey=ZOPZESRASFRAIT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-23155"
|
"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
| 408
|
"48DBC449272D6038_D706ED6451D1AD2E_1031_UN"
|
"48DBC449272D6038"
|
"CC(C)CC2=NN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2"
|
"C16H23N3O2S"
| 321.4366
| 6
| 0
| 5
| 85.25
| 0.5625
| 393.5872
| 0.716
| 0
|
2 0
| 5
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H23N3O2S/c1-7-21-15(20)14-10(4)11(5)19(12(14)6)16-18-17-13(22-16)8-9(2)3/h9H,7-8H2,1-6H3"
|
"InChIKey=PAZIVNLFZPVKRZ-UHFFFAOYSA-N"
|
"48DBC449272D6038"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.422
| null | 85
|
"plus 50 ester 35"
|
"8D62CBEC3F16DABC"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][C:5]1=[N:6][N:7]=[C:8]([NH2:9])[S: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>>[CH3:1][CH:2]([CH3:3])[CH2:4][C:5]2=[N:6][N:7]=[C:8]([N:9]1[C:30](=[C:28]([C:27](=[C:33]1[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32])[S:10]2"
|
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!C6H11N3S/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)<>C16H23N3O2S/c1-7-21-15(20)14-10(4)11(5)19(12(14)6)16-18-17-13(22-16)8-9(2)3/h9H,7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GOGZJIYMDRZJII-UHFFFAOYSA-N--PAZIVNLFZPVKRZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LBRUTMRTJQ-PAZIVNLFZP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SGRILMRYQYKGACAZU-NUHFFFADPSCTJSA"
|
"0EC9182988908209"
|
"CC(C)CC1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-02841"
|
"InChI=1S/C6H11N3S/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)"
|
"InChIKey=GOGZJIYMDRZJII-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02841"
|
"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
| 409
|
"AAFF3D7649879CCD_9152ADA6ABA95EB2_1031_UN"
|
"AAFF3D7649879CCD"
|
"CC(C)CC3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)S3"
|
"C17H23N3O2S"
| 333.4476
| 6
| 0
| 5
| 85.25
| 0.5882
| 434.0615
| 0.7171
| 0
|
2 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H23N3O2S/c1-5-22-16(21)15-11(4)20(13-8-6-7-12(13)15)17-19-18-14(23-17)9-10(2)3/h10H,5-9H2,1-4H3"
|
"InChIKey=LXYQOWAJEYTREJ-UHFFFAOYSA-N"
|
"AAFF3D7649879CCD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.23
| null | 85
|
"plus 50 ester 35"
|
"8959AE94714CCE51"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][C:5]1=[N:6][N:7]=[C:8]([NH2:9])[S: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>>[CH3:1][CH:2]([CH3:3])[CH2:4][C:5]3=[N:6][N:7]=[C:8]([N:9]1[C:32]2=[C:28]([C:27](=[C:34]1[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]2)[S:10]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!C6H11N3S/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)<>C17H23N3O2S/c1-5-22-16(21)15-11(4)20(13-8-6-7-12(13)15)17-19-18-14(23-17)9-10(2)3/h10H,5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GOGZJIYMDRZJII-UHFFFAOYSA-N--LXYQOWAJEYTREJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CCRFDMJRBR-LXYQOWAJEY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VGFCJHGCKOPZJXRUH-NUHFFFADPSCTJSA"
|
"0EC9182988908209"
|
"CC(C)CC1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-02841"
|
"InChI=1S/C6H11N3S/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)"
|
"InChIKey=GOGZJIYMDRZJII-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02841"
|
"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
| 410
|
"1195757758256D4F_4A48DAAEC24CAE2C_1031_UN"
|
"1195757758256D4F"
|
"CC1=CC(=NC2=NC(=N[N]12)C(F)(F)F)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H18F3N5O2"
| 381.3567
| 4
| 0
| 8
| 74.31
| 0.4118
| 563.1772
| 0.8009
| 0
|
3 0
| 8
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H18F3N5O2/c1-6-27-14(26)13-9(3)10(4)24(11(13)5)12-7-8(2)25-16(21-12)22-15(23-25)17(18,19)20/h7H,6H2,1-5H3"
|
"InChIKey=USHKVLGDUBTXGX-UHFFFAOYSA-N"
|
"B3BBAB4DE66470DA"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 2.011
| 3.452
| 148
|
"plus 100 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"D2C46080E40CE965"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[N:5][C:6]2=[N:7][C:8](=[N:9][N:10]12)[C:11]([F:12])([F:13])[F:14])[NH2:15].[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]([CH3:29])[C:30]([CH3:32])=O)[C:33]([CH3:35])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[N:5][C:6]2=[N:7][C:8](=[N:9][N:10]12)[C:11]([F:12])([F:13])[F:14])[N:15]3[C:30](=[C:28]([C:27](=[C:33]3[CH3:35])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH3:29])[CH3:32]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{4 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H6F3N5/c1-3-2-4(11)12-6-13-5(7(8,9)10)14-15(3)6/h2H,1H3,(H2,11,12,13,14)<>C17H18F3N5O2/c1-6-27-14(26)13-9(3)10(4)24(11(13)5)12-7-8(2)25-16(21-12)22-15(23-25)17(18,19)20/h7H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JHLAEDYPMUOURZ-UHFFFAOYSA-N--USHKVLGDUBTXGX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AEINGVFHLM-USHKVLGDUB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KGAUQKRTUQMNLZNWT-NUHFFFADPSCTJSA"
|
"93872FE31B0D810B"
|
"CC1=CC(=NC2=NC(=N[N]12)C(F)(F)F)N"
|
ENAMINE2019Q4
|
"EN300-05461"
|
"InChI=1S/C7H6F3N5/c1-3-2-4(11)12-6-13-5(7(8,9)10)14-15(3)6/h2H,1H3,(H2,11,12,13,14)"
|
"InChIKey=JHLAEDYPMUOURZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05461"
|
"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
| 411
|
"835F076A1BFDDEE0_0C1C9A6C38345DB0_1031_UN"
|
"835F076A1BFDDEE0"
|
"CC1=CC(=NC2=NC(=N[N]12)C(F)(F)F)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H18F3N5O2"
| 393.3677
| 4
| 0
| 8
| 74.31
| 0.4444
| 606.2604
| 0.7842
| 0
|
3 0
| 8
| 28
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C18H18F3N5O2/c1-4-28-15(27)14-10(3)25(12-7-5-6-11(12)14)13-8-9(2)26-17(22-13)23-16(24-26)18(19,20)21/h8H,4-7H2,1-3H3"
|
"InChIKey=BOUHDPWOEOQXOG-UHFFFAOYSA-N"
|
"835F076A1BFDDEE0"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 1.819
| 3.492
| 155
|
"plus 100 ester 35 unfavorable_heavy_atom_count 20"
|
"154529701F9FC0E0"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[N:5][C:6]2=[N:7][C:8](=[N:9][N:10]12)[C:11]([F:12])([F:13])[F:14])[NH2:15].[CH3:22][CH2:23][O:24][C:25](=[O:26])[CH:27]([CH:28]3[CH2:29][CH2:30][CH2:31][C:32]3=O)[C:34]([CH3:36])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[N:5][C:6]2=[N:7][C:8](=[N:9][N:10]12)[C:11]([F:12])([F:13])[F:14])[N:15]3[C:32]4=[C:28]([C:27](=[C:34]3[CH3:36])[C:25]([O:24][CH2:23][CH3:22])=[O:26])[CH2:29][CH2:30][CH2:31]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{4 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H6F3N5/c1-3-2-4(11)12-6-13-5(7(8,9)10)14-15(3)6/h2H,1H3,(H2,11,12,13,14)<>C18H18F3N5O2/c1-4-28-15(27)14-10(3)25(12-7-5-6-11(12)14)13-8-9(2)26-17(22-13)23-16(24-26)18(19,20)21/h8H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JHLAEDYPMUOURZ-UHFFFAOYSA-N--BOUHDPWOEOQXOG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SNJFFMNEBZ-BOUHDPWOEO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JCANDAGZLKWCCCVAA-NUHFFFADPSCTJSA"
|
"93872FE31B0D810B"
|
"CC1=CC(=NC2=NC(=N[N]12)C(F)(F)F)N"
|
ENAMINE2019Q4
|
"EN300-05461"
|
"InChI=1S/C7H6F3N5/c1-3-2-4(11)12-6-13-5(7(8,9)10)14-15(3)6/h2H,1H3,(H2,11,12,13,14)"
|
"InChIKey=JHLAEDYPMUOURZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05461"
|
"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
| 412
|
"63DD90DF0C11A7F1_79EE5136EE14499F_1031_UN"
|
"63DD90DF0C11A7F1"
|
"CC2=NC1=C(C=CC=C1)[N]2CC[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H25N3O2"
| 339.4364
| 6
| 0
| 3
| 49.05
| 0.4
| 471.8576
| 0.7124
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H25N3O2/c1-6-25-20(24)19-13(2)14(3)22(15(19)4)11-12-23-16(5)21-17-9-7-8-10-18(17)23/h7-10H,6,11-12H2,1-5H3"
|
"InChIKey=FISWYAGQXUWCFD-UHFFFAOYSA-N"
|
"63DD90DF0C11A7F1"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.663
| 3.06
| 35
|
"ester 35"
|
"7CAAE111EC6E0CFB"
|
"[CH3:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[CH2:11][CH2:12][NH2:13].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[CH2:11][CH2:12][N:13]3[C:35](=[C:33]([C:32](=[C:38]3[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25N3O2/c1-6-25-20(24)19-13(2)14(3)22(15(19)4)11-12-23-16(5)21-17-9-7-8-10-18(17)23/h7-10H,6,11-12H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-UREWYRDRWNMMAZ-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--FISWYAGQXUWCFD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OUAZFXGYSC-FISWYAGQXU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LANGJUFSHPJQGLQHM-NUHFFFADPSCTJSA"
|
"A021A47B375566B8"
|
"CC2=NC1=C(C=CC=C1)[N]2CCN"
|
ENAMINE2019Q4
|
"EN300-34458"
|
"InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3"
|
"InChIKey=UREWYRDRWNMMAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34458"
|
"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
| 413
|
"3682035E706398AB_3FBA11F4146CBA03_1031_UN"
|
"3682035E706398AB"
|
"CC2=NC1=C(C=CC=C1)[N]2CC[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H25N3O2"
| 351.4474
| 6
| 0
| 3
| 49.05
| 0.4286
| 513.4847
| 0.7063
| 0.3333
|
1 0
| 3
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H25N3O2/c1-4-26-21(25)20-14(2)23(18-11-7-8-16(18)20)12-13-24-15(3)22-17-9-5-6-10-19(17)24/h5-6,9-10H,4,7-8,11-13H2,1-3H3"
|
"InChIKey=RNANMLNUHLLRCG-UHFFFAOYSA-N"
|
"3682035E706398AB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.471
| 3.1
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"A57C2E91E95716A8"
|
"[CH3:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[CH2:11][CH2:12][NH2:13].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]3[CH2:34][CH2:35][CH2:36][C:37]3=O)[C:39]([CH3:41])=O>>[CH3:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][CH:8]=[CH:9]1)[N:10]2[CH2:11][CH2:12][N:13]3[C:37]4=[C:33]([C:32](=[C:39]3[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25N3O2/c1-4-26-21(25)20-14(2)23(18-11-7-8-16(18)20)12-13-24-15(3)22-17-9-5-6-10-19(17)24/h5-6,9-10H,4,7-8,11-13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-UREWYRDRWNMMAZ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--RNANMLNUHLLRCG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DIJGMSKDDC-RNANMLNUHL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NEEWRFOIWRHCDZVEO-NUHFFFADPSCTJSA"
|
"A021A47B375566B8"
|
"CC2=NC1=C(C=CC=C1)[N]2CCN"
|
ENAMINE2019Q4
|
"EN300-34458"
|
"InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3"
|
"InChIKey=UREWYRDRWNMMAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-34458"
|
"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
| 414
|
"2A2B0F892D6A7ADB_C6FB093506327536_1031_UN"
|
"2A2B0F892D6A7ADB"
|
"C[N]1C=CC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C14H19N3O2"
| 261.323
| 4
| 0
| 3
| 49.05
| 0.4286
| 336.6528
| 0.8339
| 0
|
1 0
| 3
| 19
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C14H19N3O2/c1-6-19-14(18)13-9(2)10(3)17(11(13)4)12-7-8-16(5)15-12/h7-8H,6H2,1-5H3"
|
"InChIKey=BXRROOZMNAZYKL-UHFFFAOYSA-N"
|
"2A2B0F892D6A7ADB"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.482
| 2.621
| 35
|
"ester 35"
|
"255A2C4EB9CD0103"
|
"[CH3:1][N:2]1[CH:3]=[CH:4][C:5](=[N:6]1)[NH2:7].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]([CH3:22])[C:23]([CH3:25])=O)[C:26]([CH3:28])=O>>[CH3:1][N:2]1[CH:3]=[CH:4][C:5](=[N:6]1)[N:7]2[C:23](=[C:21]([C:20](=[C:26]2[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C4H7N3/c1-7-3-2-4(5)6-7/h2-3H,1H3,(H2,5,6)<>C14H19N3O2/c1-6-19-14(18)13-9(2)10(3)17(11(13)4)12-7-8-16(5)15-12/h7-8H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MOGQNVSKBCVIPW-UHFFFAOYSA-N--BXRROOZMNAZYKL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PBPUBUXDKF-BXRROOZMNA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SBNGOGIXMDHHNPJYX-NUHFFFADPSCTJSA"
|
"1F34FC78DF735A11"
|
"C[N]1C=CC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-14223"
|
"InChI=1S/C4H7N3/c1-7-3-2-4(5)6-7/h2-3H,1H3,(H2,5,6)"
|
"InChIKey=MOGQNVSKBCVIPW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14223"
|
"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
| 415
|
"D1C93C5950EEF5E5_80AF49F7FC4A86AA_1031_UN"
|
"D1C93C5950EEF5E5"
|
"C[N]1C=CC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C15H19N3O2"
| 273.334
| 4
| 0
| 3
| 49.05
| 0.4667
| 376.1301
| 0.8432
| 0
|
1 0
| 3
| 20
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C15H19N3O2/c1-4-20-15(19)14-10(2)18(12-7-5-6-11(12)14)13-8-9-17(3)16-13/h8-9H,4-7H2,1-3H3"
|
"InChIKey=VGHBIAOGOJJYKN-UHFFFAOYSA-N"
|
"D1C93C5950EEF5E5"
| 0
| 1
| 0
|
""
|
"0 0 0 0 0 0"
| 2.29
| 2.661
| 35
|
"ester 35"
|
"467A628ABB2EDAC0"
|
"[CH3:1][N:2]1[CH:3]=[CH:4][C:5](=[N:6]1)[NH2:7].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]2[CH2:22][CH2:23][CH2:24][C:25]2=O)[C:27]([CH3:29])=O>>[CH3:1][N:2]1[CH:3]=[CH:4][C:5](=[N:6]1)[N:7]2[C:25]3=[C:21]([C:20](=[C:27]2[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][CH2:24]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C4H7N3/c1-7-3-2-4(5)6-7/h2-3H,1H3,(H2,5,6)<>C15H19N3O2/c1-4-20-15(19)14-10(2)18(12-7-5-6-11(12)14)13-8-9-17(3)16-13/h8-9H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MOGQNVSKBCVIPW-UHFFFAOYSA-N--VGHBIAOGOJJYKN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NWZXHJPSYS-VGHBIAOGOJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FBTROLGLFVQMNCLHR-NUHFFFADPSCTJSA"
|
"1F34FC78DF735A11"
|
"C[N]1C=CC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-14223"
|
"InChI=1S/C4H7N3/c1-7-3-2-4(5)6-7/h2-3H,1H3,(H2,5,6)"
|
"InChIKey=MOGQNVSKBCVIPW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14223"
|
"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
| 416
|
"450DC8C14C2B0107_A58B5D0A58D3B493_1031_UN"
|
"450DC8C14C2B0107"
|
"CC(=O)C1=CSC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H18N2O3S"
| 306.3788
| 5
| 0
| 5
| 89.43
| 0.4
| 417.7229
| 0.7629
| 0
|
1 0
| 5
| 21
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H18N2O3S/c1-6-20-14(19)13-8(2)9(3)17(10(13)4)15-16-12(7-21-15)11(5)18/h7H,6H2,1-5H3"
|
"InChIKey=QWXWCHVDPKDUJE-UHFFFAOYSA-N"
|
"450DC8C14C2B0107"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.318
| null | 35
|
"ester 35"
|
"5F219911810B6D3B"
|
"[CH3:1][C:2](=[O:3])[C:4]1=[CH:5][S:6][C:7](=[N:8]1)[NH2:9].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]([CH3:23])[C:24]([CH3:26])=O)[C:27]([CH3:29])=O>>[CH3:1][C:2](=[O:3])[C:4]1=[CH:5][S:6][C:7](=[N:8]1)[N:9]2[C:24](=[C:22]([C:21](=[C:27]2[CH3:29])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH3:23])[CH3:26]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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!C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)<>C15H18N2O3S/c1-6-20-14(19)13-8(2)9(3)17(10(13)4)15-16-12(7-21-15)11(5)18/h7H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XLYLXMPLFPQUDL-UHFFFAOYSA-N--QWXWCHVDPKDUJE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PYKRPRICLC-QWXWCHVDPK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZBUSGZIVXXAJSVFAN-NUHFFFADPSCTJSA"
|
"7C44A84781929BB4"
|
"CC(=O)C1=CSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-14495"
|
"InChI=1S/C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)"
|
"InChIKey=XLYLXMPLFPQUDL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14495"
|
"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
| 417
|
"29F455ABF15B75AB_E3DF1DC8A2AB470F_1031_UN"
|
"29F455ABF15B75AB"
|
"CC(=O)C1=CSC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H18N2O3S"
| 318.3898
| 5
| 0
| 5
| 89.43
| 0.4375
| 458.6719
| 0.7604
| 0
|
1 0
| 5
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H18N2O3S/c1-4-21-15(20)14-9(2)18(13-7-5-6-11(13)14)16-17-12(8-22-16)10(3)19/h8H,4-7H2,1-3H3"
|
"InChIKey=ZLVFGAQCSIYICU-UHFFFAOYSA-N"
|
"29F455ABF15B75AB"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.126
| null | 35
|
"ester 35"
|
"606F6D3E803B58B1"
|
"[CH3:1][C:2](=[O:3])[C:4]1=[CH:5][S:6][C:7](=[N:8]1)[NH2:9].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]2[CH2:23][CH2:24][CH2:25][C:26]2=O)[C:28]([CH3:30])=O>>[CH3:1][C:2](=[O:3])[C:4]1=[CH:5][S:6][C:7](=[N:8]1)[N:9]2[C:26]3=[C:22]([C:21](=[C:28]2[CH3:30])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH2:23][CH2:24][CH2:25]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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!C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)<>C16H18N2O3S/c1-4-21-15(20)14-9(2)18(13-7-5-6-11(13)14)16-17-12(8-22-16)10(3)19/h8H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XLYLXMPLFPQUDL-UHFFFAOYSA-N--ZLVFGAQCSIYICU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JKFOERYZMO-ZLVFGAQCSI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IBWQLQNJIMKXNELJX-NUHFFFADPSCTJSA"
|
"7C44A84781929BB4"
|
"CC(=O)C1=CSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-14495"
|
"InChI=1S/C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)"
|
"InChIKey=XLYLXMPLFPQUDL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14495"
|
"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
| 418
|
"99D1B5D3B32BF026_9920FDC6D648EEDE_1031_UN"
|
"99D1B5D3B32BF026"
|
"CCOC1=CC=C(C=C1)C=CC4=CC2=C(SC(=C2C#N)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C(C)(C)C4"
|
"C31H34N2O3S"
| 514.6812
| 8
| 0
| 5
| 92.49
| 0.3548
| 927.9827
| 0.3751
| 0.3333
|
0 0
| 5
| 37
|
"0 0 0 1 0 1"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C31H34N2O3S/c1-8-35-24-14-12-22(13-15-24)10-11-23-16-25-26(18-32)29(37-28(25)31(6,7)17-23)33-20(4)19(3)27(21(33)5)30(34)36-9-2/h10-16H,8-9,17H2,1-7H3/b11-10+"
|
"InChIKey=XJKIMIJJFPFRKW-ZHACJKMWSA-N"
|
"99D1B5D3B32BF026"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.964
| null | 115
|
"ester 35 unfavorable_heavy_atom_count 80"
|
"55072CC3603E1D25"
|
"[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH:10]=[CH:11][C:12]3=[CH:13][C:14]2=[C:15]([S:16][C:17](=[C:18]2[C:19]#[N:20])[NH2:21])[C:22]([CH3:23])([CH3:24])[CH2:25]3.[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH:53]([CH:54]([CH3:55])[C:56]([CH3:58])=O)[C:59]([CH3:61])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH:10]=[CH:11][C:12]4=[CH:13][C:14]2=[C:15]([S:16][C:17](=[C:18]2[C:19]#[N:20])[N:21]3[C:56](=[C:54]([C:53](=[C:59]3[CH3:61])[C:51]([O:50][CH2:49][CH3:48])=[O:52])[CH3:55])[CH3:58])[C:22]([CH3:23])([CH3:24])[CH2:25]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/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3<>C31H34N2O3S/c1-8-35-24-14-12-22(13-15-24)10-11-23-16-25-26(18-32)29(37-28(25)31(6,7)17-23)33-20(4)19(3)27(21(33)5)30(34)36-9-2/h10-16H,8-9,17H2,1-7H3/b11-10+/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HOULKZBIBGUWGG-UHFFFAOYSA-N--XJKIMIJJFPFRKW-ZHACJKMWSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZXXRYKVMZK-XJKIMIJJFP-UHFFFADPSC-NUHFF-NZAEC-NUHFF-ZZZ"
|
"Web-RInChIKey=AIISDSPZDDGHTAWSD-NZAECOMQRQSABSA"
|
"40EF088B0F09C1F9"
|
"CCOC1=CC=C(C=C1)C=CC3=CC2=C(SC(=C2C#N)N)C(C)(C)C3"
|
ENAMINE2019Q4
|
"EN300-05139"
|
"InChI=1S/C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3"
|
"InChIKey=HOULKZBIBGUWGG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05139"
|
"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
| 419
|
"A3B490B1C2068FA3_DF74BD042C301D42_1031_UN"
|
"A3B490B1C2068FA3"
|
"CCOC1=CC=C(C=C1)C=CC5=CC2=C(SC(=C2C#N)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C(C)(C)C5"
|
"C32H34N2O3S"
| 526.6922
| 8
| 0
| 5
| 92.49
| 0.375
| 974.4342
| 0.3739
| 0.3333
|
0 0
| 5
| 38
|
"0 0 0 1 0 1"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C32H34N2O3S/c1-6-36-23-15-13-21(14-16-23)11-12-22-17-25-26(19-33)30(38-29(25)32(4,5)18-22)34-20(3)28(31(35)37-7-2)24-9-8-10-27(24)34/h11-17H,6-10,18H2,1-5H3/b12-11+"
|
"InChIKey=NFNUFCUTKVGJQK-VAWYXSNFSA-N"
|
"A3B490B1C2068FA3"
| 2
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.772
| null | 122
|
"ester 35 unfavorable_heavy_atom_count 86.6667"
|
"303B38CF507A040B"
|
"[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH:10]=[CH:11][C:12]3=[CH:13][C:14]2=[C:15]([S:16][C:17](=[C:18]2[C:19]#[N:20])[NH2:21])[C:22]([CH3:23])([CH3:24])[CH2:25]3.[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH:53]([CH:54]4[CH2:55][CH2:56][CH2:57][C:58]4=O)[C:60]([CH3:62])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[CH:10]=[CH:11][C:12]5=[CH:13][C:14]2=[C:15]([S:16][C:17](=[C:18]2[C:19]#[N:20])[N:21]3[C:58]4=[C:54]([C:53](=[C:60]3[CH3:62])[C:51]([O:50][CH2:49][CH3:48])=[O:52])[CH2:55][CH2:56][CH2:57]4)[C:22]([CH3:23])([CH3:24])[CH2:25]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!C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3<>C32H34N2O3S/c1-6-36-23-15-13-21(14-16-23)11-12-22-17-25-26(19-33)30(38-29(25)32(4,5)18-22)34-20(3)28(31(35)37-7-2)24-9-8-10-27(24)34/h11-17H,6-10,18H2,1-5H3/b12-11+/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HOULKZBIBGUWGG-UHFFFAOYSA-N--NFNUFCUTKVGJQK-VAWYXSNFSA-N"
|
"Short-RInChIKey=SA-FUHFF-CZPSDPDBOM-NFNUFCUTKV-UHFFFADPSC-NUHFF-NZJBK-NUHFF-ZZZ"
|
"Web-RInChIKey=UWBOEBMZJCVWTMWFV-NZJBKUOMZIYEFSA"
|
"40EF088B0F09C1F9"
|
"CCOC1=CC=C(C=C1)C=CC3=CC2=C(SC(=C2C#N)N)C(C)(C)C3"
|
ENAMINE2019Q4
|
"EN300-05139"
|
"InChI=1S/C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3"
|
"InChIKey=HOULKZBIBGUWGG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05139"
|
"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
| 420
|
"5EAE2CB66054EB30_56BC11B01DAC1D2A_1031_UN"
|
"5EAE2CB66054EB30"
|
"[N]4(C1=NC(=CS1)C2=CC=C(C=C2)N3CCCC3=O)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H25N3O3S"
| 423.5288
| 6
| 0
| 5
| 92.67
| 0.3478
| 639.1829
| 0.5735
| 0.3333
|
1 0
| 5
| 30
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H25N3O3S/c1-5-29-22(28)21-14(2)15(3)26(16(21)4)23-24-19(13-30-23)17-8-10-18(11-9-17)25-12-6-7-20(25)27/h8-11,13H,5-7,12H2,1-4H3"
|
"InChIKey=JVWXHZILPYIMJK-UHFFFAOYSA-N"
|
"5EAE2CB66054EB30"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.792
| null | 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"D7C091B9BA0B9695"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13]3[CH2:14][CH2:15][CH2:16][C:17]3=[O: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]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13]3[CH2:14][CH2:15][CH2:16][C:17]3=[O:18])[C:40](=[C:38]([C:37](=[C:43]4[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)<>C23H25N3O3S/c1-5-29-22(28)21-14(2)15(3)26(16(21)4)23-24-19(13-30-23)17-8-10-18(11-9-17)25-12-6-7-20(25)27/h8-11,13H,5-7,12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OFSONEPCPBZQRA-UHFFFAOYSA-N--JVWXHZILPYIMJK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VNDOQLPZYQ-JVWXHZILPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OOKAQBGFRVPFCBOLE-NUHFFFADPSCTJSA"
|
"8F73E4FDC4ED320D"
|
"NC1=NC(=CS1)C2=CC=C(C=C2)N3CCCC3=O"
|
ENAMINE2019Q4
|
"EN300-14600"
|
"InChI=1S/C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)"
|
"InChIKey=OFSONEPCPBZQRA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14600"
|
"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
| 421
|
"94AD617255FC40D4_10E85172E7D4EEB6_1031_UN"
|
"94AD617255FC40D4"
|
"[N]4(C1=NC(=CS1)C2=CC=C(C=C2)N3CCCC3=O)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H25N3O3S"
| 435.5398
| 6
| 0
| 5
| 92.67
| 0.375
| 682.9807
| 0.5619
| 0.3333
|
1 0
| 5
| 31
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 3
| 2
|
"InChI=1S/C24H25N3O3S/c1-3-30-23(29)22-15(2)27(20-7-4-6-18(20)22)24-25-19(14-31-24)16-9-11-17(12-10-16)26-13-5-8-21(26)28/h9-12,14H,3-8,13H2,1-2H3"
|
"InChIKey=ZPIZIKUTDHSQHP-UHFFFAOYSA-N"
|
"94AD617255FC40D4"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.6
| null | 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"7365272C9858DE3E"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13]3[CH2:14][CH2:15][CH2:16][C:17]3=[O:18].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]4[CH2:39][CH2:40][CH2:41][C:42]4=O)[C:44]([CH3:46])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[N:13]3[CH2:14][CH2:15][CH2:16][C:17]3=[O:18])[C:42]5=[C:38]([C:37](=[C:44]4[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)<>C24H25N3O3S/c1-3-30-23(29)22-15(2)27(20-7-4-6-18(20)22)24-25-19(14-31-24)16-9-11-17(12-10-16)26-13-5-8-21(26)28/h9-12,14H,3-8,13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OFSONEPCPBZQRA-UHFFFAOYSA-N--ZPIZIKUTDHSQHP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RSHBHKADKY-ZPIZIKUTDH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RZYHYHDKMWRGRWRMZ-NUHFFFADPSCTJSA"
|
"8F73E4FDC4ED320D"
|
"NC1=NC(=CS1)C2=CC=C(C=C2)N3CCCC3=O"
|
ENAMINE2019Q4
|
"EN300-14600"
|
"InChI=1S/C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)"
|
"InChIKey=OFSONEPCPBZQRA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14600"
|
"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
| 422
|
"4557F6438454FF32_2E96D9B629218CF5_1031_UN"
|
"4557F6438454FF32"
|
"[N]4(C2=NC1=C(C=CC(=C1)C(F)(F)F)[N]2CC3=CC=CO3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H22F3N3O3"
| 445.4403
| 6
| 0
| 7
| 62.19
| 0.3043
| 678.6074
| 0.4817
| 0.25
|
1 0
| 7
| 32
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C23H22F3N3O3/c1-5-31-21(30)20-13(2)14(3)29(15(20)4)22-27-18-11-16(23(24,25)26)8-9-19(18)28(22)12-17-7-6-10-32-17/h6-11H,5,12H2,1-4H3"
|
"InChIKey=QKHNINNRLYJVSR-UHFFFAOYSA-N"
|
"4557F6438454FF32"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.005
| null | 132
|
"ester 35 unfavorable_heavy_atom_count 46.6667 furan 50"
|
"48726A624310E520"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[N:14]2[CH2:15][C:16]3=[CH:17][CH:18]=[CH:19][O:20]3.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[N:1]4([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[N:14]2[CH2:15][C:16]3=[CH:17][CH:18]=[CH:19][O:20]3)[C:39](=[C:37]([C:36](=[C:42]4[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)<>C23H22F3N3O3/c1-5-31-21(30)20-13(2)14(3)29(15(20)4)22-27-18-11-16(23(24,25)26)8-9-19(18)28(22)12-17-7-6-10-32-17/h6-11H,5,12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QYVPLFHAOLRMBY-UHFFFAOYSA-N--QKHNINNRLYJVSR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DJGIFHYLRF-QKHNINNRLY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IQWFRPBDSHNHLQYWL-NUHFFFADPSCTJSA"
|
"F7592CFBF060A3D2"
|
"NC2=NC1=C(C=CC(=C1)C(F)(F)F)[N]2CC3=CC=CO3"
|
ENAMINE2019Q4
|
"EN300-24216"
|
"InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)"
|
"InChIKey=QYVPLFHAOLRMBY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24216"
|
"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
| 423
|
"55E8CCDD69BE32C7_68C29974D3597F69_1031_UN"
|
"55E8CCDD69BE32C7"
|
"[N]4(C2=NC1=C(C=CC(=C1)C(F)(F)F)[N]2CC3=CC=CO3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H22F3N3O3"
| 457.4513
| 6
| 0
| 7
| 62.19
| 0.3333
| 722.8033
| 0.4767
| 0.25
|
1 0
| 7
| 33
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C24H22F3N3O3/c1-3-32-22(31)21-14(2)30(19-8-4-7-17(19)21)23-28-18-12-15(24(25,26)27)9-10-20(18)29(23)13-16-6-5-11-33-16/h5-6,9-12H,3-4,7-8,13H2,1-2H3"
|
"InChIKey=MCOQVVUDAHZBKB-UHFFFAOYSA-N"
|
"55E8CCDD69BE32C7"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.813
| null | 138
|
"ester 35 unfavorable_heavy_atom_count 53.3333 furan 50"
|
"8626019C004A35CC"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[N:14]2[CH2:15][C:16]3=[CH:17][CH:18]=[CH:19][O:20]3.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]4[CH2:38][CH2:39][CH2:40][C:41]4=O)[C:43]([CH3:45])=O>>[N:1]4([C:2]2=[N:3][C:4]1=[C:5]([CH:6]=[CH:7][C:8](=[CH:9]1)[C:10]([F:11])([F:12])[F:13])[N:14]2[CH2:15][C:16]3=[CH:17][CH:18]=[CH:19][O:20]3)[C:41]5=[C:37]([C:36](=[C:43]4[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)<>C24H22F3N3O3/c1-3-32-22(31)21-14(2)30(19-8-4-7-17(19)21)23-28-18-12-15(24(25,26)27)9-10-20(18)29(23)13-16-6-5-11-33-16/h5-6,9-12H,3-4,7-8,13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QYVPLFHAOLRMBY-UHFFFAOYSA-N--MCOQVVUDAHZBKB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NTECGGFERR-MCOQVVUDAH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QLQJKQZZWFFEHMUKI-NUHFFFADPSCTJSA"
|
"F7592CFBF060A3D2"
|
"NC2=NC1=C(C=CC(=C1)C(F)(F)F)[N]2CC3=CC=CO3"
|
ENAMINE2019Q4
|
"EN300-24216"
|
"InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)"
|
"InChIKey=QYVPLFHAOLRMBY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-24216"
|
"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
| 424
|
"1BDFCB5E77855CEE_6E715C88F04B2C20_1031_UN"
|
"1BDFCB5E77855CEE"
|
"[N]3(C1=NN=C(O1)C2=CC=C(C=C2)Cl)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C18H18ClN3O3"
| 359.8115
| 5
| 0
| 5
| 70.15
| 0.2778
| 472.4826
| 0.6477
| 0.3333
|
2 0
| 5
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C18H18ClN3O3/c1-5-24-17(23)15-10(2)11(3)22(12(15)4)18-21-20-16(25-18)13-6-8-14(19)9-7-13/h6-9H,5H2,1-4H3"
|
"InChIKey=NOGWDLBDACSRHC-UHFFFAOYSA-N"
|
"1BDFCB5E77855CEE"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.566
| null | 85
|
"plus 50 ester 35"
|
"B39D94683E832BFB"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[Cl:13].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[Cl:13])[C:28](=[C:26]([C:25](=[C:31]3[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)<>C18H18ClN3O3/c1-5-24-17(23)15-10(2)11(3)22(12(15)4)18-21-20-16(25-18)13-6-8-14(19)9-7-13/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZMWWZXSPDQIWAZ-UHFFFAOYSA-N--NOGWDLBDACSRHC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QYZPXZNXHN-NOGWDLBDAC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SCDKTBIRZSZJJDQSU-NUHFFFADPSCTJSA"
|
"B7BEA9C5290A0307"
|
"NC1=NN=C(O1)C2=CC=C(C=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-04763"
|
"InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)"
|
"InChIKey=ZMWWZXSPDQIWAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04763"
|
"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
| 425
|
"2F3DF64C94246DF7_28251C4A0A33DFBC_1031_UN"
|
"2F3DF64C94246DF7"
|
"[N]3(C1=NN=C(O1)C2=CC=C(C=C2)Cl)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C19H18ClN3O3"
| 371.8225
| 5
| 0
| 5
| 70.15
| 0.3158
| 514.2578
| 0.65
| 0.3333
|
2 0
| 5
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C19H18ClN3O3/c1-3-25-18(24)16-11(2)23(15-6-4-5-14(15)16)19-22-21-17(26-19)12-7-9-13(20)10-8-12/h7-10H,3-6H2,1-2H3"
|
"InChIKey=NBCVNLHXFQCGPA-UHFFFAOYSA-N"
|
"2F3DF64C94246DF7"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.374
| null | 92
|
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"ECBDE1A644F608A4"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[Cl:13].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]3[CH2:27][CH2:28][CH2:29][C:30]3=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]1=[N:3][N:4]=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[Cl:13])[C:30]4=[C:26]([C:25](=[C:32]3[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28][CH2:29]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)<>C19H18ClN3O3/c1-3-25-18(24)16-11(2)23(15-6-4-5-14(15)16)19-22-21-17(26-19)12-7-9-13(20)10-8-12/h7-10H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZMWWZXSPDQIWAZ-UHFFFAOYSA-N--NBCVNLHXFQCGPA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XWGFRBFQAL-NBCVNLHXFQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=REXQKIQVROZANCFKH-NUHFFFADPSCTJSA"
|
"B7BEA9C5290A0307"
|
"NC1=NN=C(O1)C2=CC=C(C=C2)Cl"
|
ENAMINE2019Q4
|
"EN300-04763"
|
"InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)"
|
"InChIKey=ZMWWZXSPDQIWAZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04763"
|
"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
| 426
|
"8BE58AFC97370B42_97C5CB225C913B2F_1031_UN"
|
"8BE58AFC97370B42"
|
"CC1=N[N](C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC(=CC(=C3)C)C"
|
"C22H27N3O2"
| 365.4742
| 5
| 0
| 3
| 49.05
| 0.3636
| 517.6873
| 0.6642
| 0.3333
|
1 0
| 3
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H27N3O2/c1-8-27-22(26)21-16(5)17(6)24(18(21)7)20-12-15(4)23-25(20)19-10-13(2)9-14(3)11-19/h9-12H,8H2,1-7H3"
|
"InChIKey=FBFFROYDMZGIPH-UHFFFAOYSA-N"
|
"8BE58AFC97370B42"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.233
| 5.115
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"001DBDB6E5FE5B55"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]2=[CH:9][C:10](=[CH:11][C:12](=[CH:13]2)[CH3:14])[CH3:15].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:39](=[C:37]([C:36](=[C:42]2[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[C:8]3=[CH:9][C:10](=[CH:11][C:12](=[CH:13]3)[CH3:14])[CH3:15]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3<>C22H27N3O2/c1-8-27-22(26)21-16(5)17(6)24(18(21)7)20-12-15(4)23-25(20)19-10-13(2)9-14(3)11-19/h9-12H,8H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZKWCQOGKTAHXKC-UHFFFAOYSA-N--FBFFROYDMZGIPH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YQVNEWKXYN-FBFFROYDMZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YKPUYEGPMZOZSXPQB-NUHFFFADPSCTJSA"
|
"4E0A3E6F85D01408"
|
"CC1=N[N](C(=C1)N)C2=CC(=CC(=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-07790"
|
"InChI=1S/C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3"
|
"InChIKey=ZKWCQOGKTAHXKC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07790"
|
"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
| 427
|
"939BB24218123AE6_D1918BE0A6E9C8B3_1031_UN"
|
"939BB24218123AE6"
|
"CC1=N[N](C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC(=CC(=C4)C)C"
|
"C23H27N3O2"
| 377.4852
| 5
| 0
| 3
| 49.05
| 0.3913
| 560.0507
| 0.6642
| 0.3333
|
1 0
| 3
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H27N3O2/c1-6-28-23(27)22-17(5)25(20-9-7-8-19(20)22)21-13-16(4)24-26(21)18-11-14(2)10-15(3)12-18/h10-13H,6-9H2,1-5H3"
|
"InChIKey=JKTHEXHMRHGVEP-UHFFFAOYSA-N"
|
"939BB24218123AE6"
| 1
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 5.041
| 5.155
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"ED4DDEC92D9B7AFE"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]2=[CH:9][C:10](=[CH:11][C:12](=[CH:13]2)[CH3:14])[CH3:15].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:41]3=[C:37]([C:36](=[C:43]2[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]3)[C:8]4=[CH:9][C:10](=[CH:11][C:12](=[CH:13]4)[CH3:14])[CH3:15]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3<>C23H27N3O2/c1-6-28-23(27)22-17(5)25(20-9-7-8-19(20)22)21-13-16(4)24-26(21)18-11-14(2)10-15(3)12-18/h10-13H,6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZKWCQOGKTAHXKC-UHFFFAOYSA-N--JKTHEXHMRHGVEP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YECIGAXDMA-JKTHEXHMRH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OQEMRMJUPCLGKDMRL-NUHFFFADPSCTJSA"
|
"4E0A3E6F85D01408"
|
"CC1=N[N](C(=C1)N)C2=CC(=CC(=C2)C)C"
|
ENAMINE2019Q4
|
"EN300-07790"
|
"InChI=1S/C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3"
|
"InChIKey=ZKWCQOGKTAHXKC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07790"
|
"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
| 428
|
"19C8ACE3D50C908B_EBA4D390748F07BF_1031_UN"
|
"19C8ACE3D50C908B"
|
"CCCNC(=O)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C15H24N2O3"
| 280.3662
| 7
| 1
| 3
| 60.33
| 0.6
| 346.0103
| 0.8247
| 0
|
0 0
| 4
| 20
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C15H24N2O3/c1-6-8-16-13(18)9-17-11(4)10(3)14(12(17)5)15(19)20-7-2/h6-9H2,1-5H3,(H,16,18)"
|
"InChIKey=JIDGWCSSFIHYBS-UHFFFAOYSA-N"
|
"19C8ACE3D50C908B"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.969
| 1.895
| 35
|
"ester 35"
|
"B06B14AFBD2C4D51"
|
"[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][NH2:8].[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][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][N:8]1[C:29](=[C:27]([C:26](=[C:32]1[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)<>C15H24N2O3/c1-6-8-16-13(18)9-17-11(4)10(3)14(12(17)5)15(19)20-7-2/h6-9H2,1-5H3,(H,16,18)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FDYLEQIJNGFKPH-UHFFFAOYSA-N--JIDGWCSSFIHYBS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MJLMFMGPND-JIDGWCSSFI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BQHVQZCMQBQPSLWOD-NUHFFFADPSCTJSA"
|
"326B26DDADCE2898"
|
"CCCNC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-12590"
|
"InChI=1S/C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)"
|
"InChIKey=FDYLEQIJNGFKPH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12590"
|
"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
| 429
|
"CC8F21A5D54EB3AD_ADF093528EF7F423_1031_UN"
|
"CC8F21A5D54EB3AD"
|
"CCCNC(=O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C16H24N2O3"
| 292.3772
| 7
| 1
| 3
| 60.33
| 0.625
| 385.7184
| 0.828
| 0
|
0 0
| 4
| 21
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C16H24N2O3/c1-4-9-17-14(19)10-18-11(3)15(16(20)21-5-2)12-7-6-8-13(12)18/h4-10H2,1-3H3,(H,17,19)"
|
"InChIKey=BTWJKZJWXDQCCP-UHFFFAOYSA-N"
|
"CC8F21A5D54EB3AD"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.777
| 1.935
| 35
|
"ester 35"
|
"69DDA03248D526F3"
|
"[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][NH2:8].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]1[CH2:28][CH2:29][CH2:30][C:31]1=O)[C:33]([CH3:35])=O>>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][N:8]1[C:31]2=[C:27]([C:26](=[C:33]1[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]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!C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)<>C16H24N2O3/c1-4-9-17-14(19)10-18-11(3)15(16(20)21-5-2)12-7-6-8-13(12)18/h4-10H2,1-3H3,(H,17,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FDYLEQIJNGFKPH-UHFFFAOYSA-N--BTWJKZJWXDQCCP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WMHSWXMCGD-BTWJKZJWXD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LZTIGVMLBIABEEURM-NUHFFFADPSCTJSA"
|
"326B26DDADCE2898"
|
"CCCNC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-12590"
|
"InChI=1S/C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)"
|
"InChIKey=FDYLEQIJNGFKPH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-12590"
|
"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
| 430
|
"FE95B9D04C60CC8D_9AAD66C54270454B_1031_UN"
|
"FE95B9D04C60CC8D"
|
"CC1=CC=C(C=C1)C(C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)N3CCOCC3"
|
"C23H32N2O3"
| 384.5174
| 7
| 0
| 4
| 43.7
| 0.5217
| 500.0759
| 0.7195
| 0.5
|
1 0
| 4
| 28
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C23H32N2O3/c1-6-28-23(26)22-17(3)18(4)25(19(22)5)15-21(24-11-13-27-14-12-24)20-9-7-16(2)8-10-20/h7-10,21H,6,11-15H2,1-5H3"
|
"InChIKey=CDGOUKKPIZKMRN-UHFFFAOYSA-N"
|
"FE95B9D04C60CC8D"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.719
| 3.34
| 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"CF0C2ACBB563B8A1"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[CH:8]([CH2:9][NH2:10])[N:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]([CH3:44])[C:45]([CH3:47])=O)[C:48]([CH3:50])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[CH:8]([CH2:9][N:10]2[C:45](=[C:43]([C:42](=[C:48]2[CH3:50])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH3:44])[CH3:47])[N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H20N2O/c1-11-2-4-12(5-3-11)13(10-14)15-6-8-16-9-7-15/h2-5,13H,6-10,14H2,1H3<>C23H32N2O3/c1-6-28-23(26)22-17(3)18(4)25(19(22)5)15-21(24-11-13-27-14-12-24)20-9-7-16(2)8-10-20/h7-10,21H,6,11-15H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VXNXXWMQOBCFNG-UHFFFAOYSA-N--CDGOUKKPIZKMRN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BHCHFMMSDB-CDGOUKKPIZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ARUJAVIHBJOIMOXHT-NUHFFFADPSCTJSA"
|
"436293889B316A6C"
|
"CC1=CC=C(C=C1)C(CN)N2CCOCC2"
|
ENAMINE2019Q4
|
"EN300-50106"
|
"InChI=1S/C13H20N2O/c1-11-2-4-12(5-3-11)13(10-14)15-6-8-16-9-7-15/h2-5,13H,6-10,14H2,1H3"
|
"InChIKey=VXNXXWMQOBCFNG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50106"
|
"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
| 431
|
"B8C9DBFBCEE0487B_DCF92607B808B6D7_1031_UN"
|
"B8C9DBFBCEE0487B"
|
"CC1=CC=C(C=C1)C(C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N4CCOCC4"
|
"C24H32N2O3"
| 396.5284
| 7
| 0
| 4
| 43.7
| 0.5417
| 542.2439
| 0.7075
| 0.5
|
1 0
| 4
| 29
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C24H32N2O3/c1-4-29-24(27)23-18(3)26(21-7-5-6-20(21)23)16-22(25-12-14-28-15-13-25)19-10-8-17(2)9-11-19/h8-11,22H,4-7,12-16H2,1-3H3"
|
"InChIKey=FCPFQXNSFWOFCW-UHFFFAOYSA-N"
|
"B8C9DBFBCEE0487B"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.527
| 3.38
| 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"5AD523E04B904C41"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[CH:8]([CH2:9][NH2:10])[N:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]3[CH2:44][CH2:45][CH2:46][C:47]3=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[CH:8]([CH2:9][N:10]2[C:47]3=[C:43]([C:42](=[C:49]2[CH3:51])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH2:44][CH2:45][CH2:46]3)[N:11]4[CH2:12][CH2:13][O:14][CH2:15][CH2:16]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H20N2O/c1-11-2-4-12(5-3-11)13(10-14)15-6-8-16-9-7-15/h2-5,13H,6-10,14H2,1H3<>C24H32N2O3/c1-4-29-24(27)23-18(3)26(21-7-5-6-20(21)23)16-22(25-12-14-28-15-13-25)19-10-8-17(2)9-11-19/h8-11,22H,4-7,12-16H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VXNXXWMQOBCFNG-UHFFFAOYSA-N--FCPFQXNSFWOFCW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IGJRSYCMVL-FCPFQXNSFW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GZEKOEPBWLKIAQAQS-NUHFFFADPSCTJSA"
|
"436293889B316A6C"
|
"CC1=CC=C(C=C1)C(CN)N2CCOCC2"
|
ENAMINE2019Q4
|
"EN300-50106"
|
"InChI=1S/C13H20N2O/c1-11-2-4-12(5-3-11)13(10-14)15-6-8-16-9-7-15/h2-5,13H,6-10,14H2,1H3"
|
"InChIKey=VXNXXWMQOBCFNG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50106"
|
"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
| 432
|
"FA1778782FF6FFEF_D67C51E159F44E1E_1031_UN"
|
"FA1778782FF6FFEF"
|
"COC(=O)C1=C(C=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C"
|
"C17H21NO4S"
| 335.4172
| 6
| 0
| 5
| 85.77
| 0.4118
| 457.8743
| 0.73
| 0
|
0 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H21NO4S/c1-7-22-16(19)14-10(3)11(4)18(12(14)5)13-8-9(2)15(23-13)17(20)21-6/h8H,7H2,1-6H3"
|
"InChIKey=DNIUTVZKYCDMOG-UHFFFAOYSA-N"
|
"FA1778782FF6FFEF"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.679
| null | 70
|
"ester 70"
|
"44A542220C336381"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([CH:7]=[C:8]([S:9]1)[NH2:10])[CH3:11].[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][O:2][C:3](=[O:4])[C:5]1=[C:6]([CH:7]=[C:8]([S:9]1)[N:10]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])[CH3:11]"
|
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!C7H9NO2S/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,8H2,1-2H3<>C17H21NO4S/c1-7-22-16(19)14-10(3)11(4)18(12(14)5)13-8-9(2)15(23-13)17(20)21-6/h8H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GBBDZLMXBJRIER-UHFFFAOYSA-N--DNIUTVZKYCDMOG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SYEFHDVKER-DNIUTVZKYC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WAQOWNXIYRHNIVDZM-NUHFFFADPSCTJSA"
|
"0FB3A4AC80B56139"
|
"COC(=O)C1=C(C=C(S1)N)C"
|
ENAMINE2019Q4
|
"EN300-14294"
|
"InChI=1S/C7H9NO2S/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,8H2,1-2H3"
|
"InChIKey=GBBDZLMXBJRIER-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14294"
|
"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
| 433
|
"1C7B5458D7648F80_90281123A38CBD82_1031_UN"
|
"1C7B5458D7648F80"
|
"COC(=O)C1=C(C=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C"
|
"C18H21NO4S"
| 347.4282
| 6
| 0
| 5
| 85.77
| 0.4444
| 499.4104
| 0.7224
| 0
|
0 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H21NO4S/c1-5-23-17(20)15-11(3)19(13-8-6-7-12(13)15)14-9-10(2)16(24-14)18(21)22-4/h9H,5-8H2,1-4H3"
|
"InChIKey=ZWAUIXKFNXBOTC-UHFFFAOYSA-N"
|
"1C7B5458D7648F80"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.487
| null | 70
|
"ester 70"
|
"51BD73241A8B4505"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([CH:7]=[C:8]([S:9]1)[NH2:10])[CH3:11].[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][O:2][C:3](=[O:4])[C:5]1=[C:6]([CH:7]=[C:8]([S:9]1)[N:10]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)[CH3:11]"
|
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!C7H9NO2S/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,8H2,1-2H3<>C18H21NO4S/c1-5-23-17(20)15-11(3)19(13-8-6-7-12(13)15)14-9-10(2)16(24-14)18(21)22-4/h9H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GBBDZLMXBJRIER-UHFFFAOYSA-N--ZWAUIXKFNXBOTC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HBIXESGCXX-ZWAUIXKFNX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BACHNRXEHSPCCINKO-NUHFFFADPSCTJSA"
|
"0FB3A4AC80B56139"
|
"COC(=O)C1=C(C=C(S1)N)C"
|
ENAMINE2019Q4
|
"EN300-14294"
|
"InChI=1S/C7H9NO2S/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,8H2,1-2H3"
|
"InChIKey=GBBDZLMXBJRIER-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-14294"
|
"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
| 434
|
"8FD339EC4E104783_973D2411B2E0AFED_1031_UN"
|
"8FD339EC4E104783"
|
"CC1=C(C(=CC=C1)C)NC(=O)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C20H26N2O3"
| 342.437
| 6
| 1
| 3
| 60.33
| 0.4
| 471.5617
| 0.8658
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H26N2O3/c1-7-25-20(24)18-14(4)15(5)22(16(18)6)11-17(23)21-19-12(2)9-8-10-13(19)3/h8-10H,7,11H2,1-6H3,(H,21,23)"
|
"InChIKey=UQEHIEQEXQYFAC-UHFFFAOYSA-N"
|
"8FD339EC4E104783"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.206
| 3.208
| 60
|
"aniline_acyl_newd 25 ester 35"
|
"1136AF925D8041D5"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][NH2:13].[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][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][N:13]2[C:36](=[C:34]([C:33](=[C:39]2[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H26N2O3/c1-7-25-20(24)18-14(4)15(5)22(16(18)6)11-17(23)21-19-12(2)9-8-10-13(19)3/h8-10H,7,11H2,1-6H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-IXYVBZOSGGJWCW-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--UQEHIEQEXQYFAC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OTUNASKFJH-UQEHIEQEXQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VEKXFXWLDVXPFYHQA-NUHFFFADPSCTJSA"
|
"4EF2D15C6BA180CA"
|
"CC1=C(C(=CC=C1)C)NC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-09289"
|
"InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"
|
"InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09289"
|
"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
| 435
|
"FA00CD461B086A60_D16964D348985C71_1031_UN"
|
"FA00CD461B086A60"
|
"CC1=C(C(=CC=C1)C)NC(=O)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C21H26N2O3"
| 354.448
| 6
| 1
| 3
| 60.33
| 0.4286
| 513.3856
| 0.8563
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H26N2O3/c1-5-26-21(25)19-15(4)23(17-11-7-10-16(17)19)12-18(24)22-20-13(2)8-6-9-14(20)3/h6,8-9H,5,7,10-12H2,1-4H3,(H,22,24)"
|
"InChIKey=ZWUWDANGNPNSPZ-UHFFFAOYSA-N"
|
"FA00CD461B086A60"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.014
| 3.248
| 67
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"4AD1FCBEFD111160"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][NH2:13].[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][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][N:13]2[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H26N2O3/c1-5-26-21(25)19-15(4)23(17-11-7-10-16(17)19)12-18(24)22-20-13(2)8-6-9-14(20)3/h6,8-9H,5,7,10-12H2,1-4H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-IXYVBZOSGGJWCW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ZWUWDANGNPNSPZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XWGXZVJVTR-ZWUWDANGNP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JWJOBLADRHHDRFGPZ-NUHFFFADPSCTJSA"
|
"4EF2D15C6BA180CA"
|
"CC1=C(C(=CC=C1)C)NC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-09289"
|
"InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"
|
"InChIKey=IXYVBZOSGGJWCW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09289"
|
"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
| 436
|
"308C2FA89A93B21A_C2CE1FEDB64A325D_1031_UN"
|
"308C2FA89A93B21A"
|
"CC[N]1C(=NC2=C1C=CC=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H23N3O2"
| 325.4096
| 5
| 0
| 3
| 49.05
| 0.3684
| 457.8929
| 0.7371
| 0.3333
|
1 0
| 3
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H23N3O2/c1-6-21-16-11-9-8-10-15(16)20-19(21)22-13(4)12(3)17(14(22)5)18(23)24-7-2/h8-11H,6-7H2,1-5H3"
|
"InChIKey=CTCMBNPYBJPSCS-UHFFFAOYSA-N"
|
"308C2FA89A93B21A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.096
| 3.765
| 35
|
"ester 35"
|
"47AC817906DAACD0"
|
"[CH3:1][CH2:2][N:3]1[C:4](=[N:5][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[NH2:12].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[CH3:1][CH2:2][N:3]1[C:4](=[N:5][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[N:12]3[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 {{4 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)<>C19H23N3O2/c1-6-21-16-11-9-8-10-15(16)20-19(21)22-13(4)12(3)17(14(22)5)18(23)24-7-2/h8-11H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-AQOCOHSUICOLQL-UHFFFAOYSA-N--CTCMBNPYBJPSCS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WSJZMGGBZZ-CTCMBNPYBJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UWSYNPJVFQCBKXOHF-NUHFFFADPSCTJSA"
|
"1B01EAA06F0B1D7A"
|
"CC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04876"
|
"InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)"
|
"InChIKey=AQOCOHSUICOLQL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04876"
|
"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
| 437
|
"CE4E4DB52BF77887_849A5F2F4C32C1C1_1031_UN"
|
"CE4E4DB52BF77887"
|
"CC[N]1C(=NC2=C1C=CC=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H23N3O2"
| 337.4206
| 5
| 0
| 3
| 49.05
| 0.4
| 499.3329
| 0.7354
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H23N3O2/c1-4-22-17-11-7-6-10-15(17)21-20(22)23-13(3)18(19(24)25-5-2)14-9-8-12-16(14)23/h6-7,10-11H,4-5,8-9,12H2,1-3H3"
|
"InChIKey=YOMAAVCHUXAESP-UHFFFAOYSA-N"
|
"CE4E4DB52BF77887"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.904
| 3.805
| 35
|
"ester 35"
|
"300D888A37B8619F"
|
"[CH3:1][CH2:2][N:3]1[C:4](=[N:5][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[NH2:12].[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[CH3:1][CH2:2][N:3]1[C:4](=[N:5][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[N:12]3[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 {{4 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)<>C20H23N3O2/c1-4-22-17-11-7-6-10-15(17)21-20(22)23-13(3)18(19(24)25-5-2)14-9-8-12-16(14)23/h6-7,10-11H,4-5,8-9,12H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-AQOCOHSUICOLQL-UHFFFAOYSA-N--YOMAAVCHUXAESP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HXWRTYSXYM-YOMAAVCHUX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CQWBFLBKDPWHBAQEQ-NUHFFFADPSCTJSA"
|
"1B01EAA06F0B1D7A"
|
"CC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04876"
|
"InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)"
|
"InChIKey=AQOCOHSUICOLQL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04876"
|
"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
| 438
|
"5476F409B6994B9E_F075AB06DB70EA9D_1031_UN"
|
"5476F409B6994B9E"
|
"[N]3(C1=CC(=N[NH]1)C2=CC=CS2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H19N3O2S"
| 329.416
| 5
| 1
| 4
| 88.15
| 0.2941
| 436.0615
| 0.7369
| 0
|
1 0
| 5
| 23
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H19N3O2S/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)15-9-13(18-19-15)14-7-6-8-23-14/h6-9H,5H2,1-4H3,(H,18,19)"
|
"InChIKey=JZXHZRFPXGFIDO-UHFFFAOYSA-N"
|
"5476F409B6994B9E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.727
| null | 35
|
"ester 35"
|
"B130862B6C84FB43"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[CH:11][S:12]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]=[CH:11][S:12]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!C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)<>C17H19N3O2S/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)15-9-13(18-19-15)14-7-6-8-23-14/h6-9H,5H2,1-4H3,(H,18,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-TXSOLYKLZBJHFF-UHFFFAOYSA-N--JZXHZRFPXGFIDO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MHOLDCWBNB-JZXHZRFPXG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FYXQYMAARVRQNVZNZ-NUHFFFADPSCTJSA"
|
"29BA5E4B0231C5BA"
|
"NC1=CC(=N[NH]1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-52029"
|
"InChI=1S/C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)"
|
"InChIKey=TXSOLYKLZBJHFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52029"
|
"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
| 439
|
"B9316ACB37DFE0E9_B621EBC421081901_1031_UN"
|
"B9316ACB37DFE0E9"
|
"[N]3(C1=CC(=N[NH]1)C2=CC=CS2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H19N3O2S"
| 341.427
| 5
| 1
| 4
| 88.15
| 0.3333
| 477.1802
| 0.7327
| 0
|
1 0
| 5
| 24
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H19N3O2S/c1-3-23-18(22)17-11(2)21(14-7-4-6-12(14)17)16-10-13(19-20-16)15-8-5-9-24-15/h5,8-10H,3-4,6-7H2,1-2H3,(H,19,20)"
|
"InChIKey=QJICZYZTORFDRG-UHFFFAOYSA-N"
|
"B9316ACB37DFE0E9"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.535
| null | 35
|
"ester 35"
|
"88867CA49D6FB1A4"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][NH:6]1)[C:8]2=[CH:9][CH:10]=[CH:11][S:12]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]=[CH:11][S:12]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!C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)<>C18H19N3O2S/c1-3-23-18(22)17-11(2)21(14-7-4-6-12(14)17)16-10-13(19-20-16)15-8-5-9-24-15/h5,8-10H,3-4,6-7H2,1-2H3,(H,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-TXSOLYKLZBJHFF-UHFFFAOYSA-N--QJICZYZTORFDRG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BNJHBBHNGY-QJICZYZTOR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SUYHMHKOUNEAGVOPW-NUHFFFADPSCTJSA"
|
"29BA5E4B0231C5BA"
|
"NC1=CC(=N[NH]1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-52029"
|
"InChI=1S/C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)"
|
"InChIKey=TXSOLYKLZBJHFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52029"
|
"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
| 440
|
"D488F1B4228743F7_410F175B8D31B098_1031_UN"
|
"D488F1B4228743F7"
|
"[N]3(CC1=CC2=C(C=C1)OCCO2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H23NO4"
| 329.395
| 5
| 0
| 4
| 49.69
| 0.4211
| 443.0827
| 0.8301
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H23NO4/c1-5-22-19(21)18-12(2)13(3)20(14(18)4)11-15-6-7-16-17(10-15)24-9-8-23-16/h6-7,10H,5,8-9,11H2,1-4H3"
|
"InChIKey=MKAXEISWQVIUCR-UHFFFAOYSA-N"
|
"D488F1B4228743F7"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.346
| 3.392
| 35
|
"ester 35"
|
"D03DE867907E6EEE"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5]2=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][O:12]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5]2=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][O:12]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2<>C19H23NO4/c1-5-22-19(21)18-12(2)13(3)20(14(18)4)11-15-6-7-16-17(10-15)24-9-8-23-16/h6-7,10H,5,8-9,11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FUDYRLUSXBRPIA-UHFFFAOYSA-N--MKAXEISWQVIUCR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HRDDPPCIKI-MKAXEISWQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ADOCERVDWRECBIQXC-NUHFFFADPSCTJSA"
|
"98C0E21654709FBF"
|
"NCC1=CC2=C(C=C1)OCCO2"
|
ENAMINE2019Q4
|
"EN300-09477"
|
"InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2"
|
"InChIKey=FUDYRLUSXBRPIA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09477"
|
"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
| 441
|
"961F0FB620334741_075B579977494304_1031_UN"
|
"961F0FB620334741"
|
"[N]3(CC1=CC2=C(C=C1)OCCO2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H23NO4"
| 341.406
| 5
| 0
| 4
| 49.69
| 0.45
| 484.3166
| 0.8241
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C20H23NO4/c1-3-23-20(22)19-13(2)21(16-6-4-5-15(16)19)12-14-7-8-17-18(11-14)25-10-9-24-17/h7-8,11H,3-6,9-10,12H2,1-2H3"
|
"InChIKey=IHXMWHNSKVEHLA-UHFFFAOYSA-N"
|
"961F0FB620334741"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.154
| 3.432
| 35
|
"ester 35"
|
"56CA91EA6E5F9B0E"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5]2=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][O:12]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([CH2:2][C:3]1=[CH:4][C:5]2=[C:6]([CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][O:12]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2<>C20H23NO4/c1-3-23-20(22)19-13(2)21(16-6-4-5-15(16)19)12-14-7-8-17-18(11-14)25-10-9-24-17/h7-8,11H,3-6,9-10,12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FUDYRLUSXBRPIA-UHFFFAOYSA-N--IHXMWHNSKVEHLA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZTUOJONLQZ-IHXMWHNSKV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KAHGVGHLWPGRFMACQ-NUHFFFADPSCTJSA"
|
"98C0E21654709FBF"
|
"NCC1=CC2=C(C=C1)OCCO2"
|
ENAMINE2019Q4
|
"EN300-09477"
|
"InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2"
|
"InChIKey=FUDYRLUSXBRPIA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09477"
|
"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
| 442
|
"571D5A78CFCD43E2_AC589062D23EE70D_1031_UN"
|
"571D5A78CFCD43E2"
|
"[N]2(CC1=C(C=C(C=C1)F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H19F2NO2"
| 307.3394
| 5
| 0
| 4
| 31.23
| 0.3529
| 392.8552
| 0.8261
| 0.5
|
0 0
| 4
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H19F2NO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-6-7-14(18)8-15(13)19/h6-8H,5,9H2,1-4H3"
|
"InChIKey=NQHBEROIRFNWCR-UHFFFAOYSA-N"
|
"571D5A78CFCD43E2"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.048
| 3.802
| 35
|
"ester 35"
|
"04C449269B48C192"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[C:6]([CH:7]=[CH:8]1)[F:9])[F:10].[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([CH2:2][C:3]1=[C:4]([CH:5]=[C:6]([CH:7]=[CH:8]1)[F:9])[F:10])[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
| 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!C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2<>C17H19F2NO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-6-7-14(18)8-15(13)19/h6-8H,5,9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QDZZDVQGBKTLHV-UHFFFAOYSA-N--NQHBEROIRFNWCR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LVFRTJAQVF-NQHBEROIRF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NOGSHNNVKWXDAXZDQ-NUHFFFADPSCTJSA"
|
"7597652F0B7FC82A"
|
"NCC1=C(C=C(C=C1)F)F"
|
ENAMINE2019Q4
|
"EN300-35048"
|
"InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2"
|
"InChIKey=QDZZDVQGBKTLHV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-35048"
|
"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
| 443
|
"490B832D3CB67F4E_EA0CD0A028461491_1031_UN"
|
"490B832D3CB67F4E"
|
"[N]2(CC1=C(C=C(C=C1)F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H19F2NO2"
| 319.3504
| 5
| 0
| 4
| 31.23
| 0.3889
| 433.2446
| 0.8281
| 0.5
|
0 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H19F2NO2/c1-3-23-18(22)17-11(2)21(16-6-4-5-14(16)17)10-12-7-8-13(19)9-15(12)20/h7-9H,3-6,10H2,1-2H3"
|
"InChIKey=COPTYQGSXWANBV-UHFFFAOYSA-N"
|
"490B832D3CB67F4E"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.856
| 3.842
| 35
|
"ester 35"
|
"F037ADF4A255D418"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[C:6]([CH:7]=[CH:8]1)[F:9])[F:10].[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([CH2:2][C:3]1=[C:4]([CH:5]=[C:6]([CH:7]=[CH:8]1)[F:9])[F:10])[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
| 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!C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2<>C18H19F2NO2/c1-3-23-18(22)17-11(2)21(16-6-4-5-14(16)17)10-12-7-8-13(19)9-15(12)20/h7-9H,3-6,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QDZZDVQGBKTLHV-UHFFFAOYSA-N--COPTYQGSXWANBV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VXRQOCORXH-COPTYQGSXW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TZHIYOZDLLJTIUZTA-NUHFFFADPSCTJSA"
|
"7597652F0B7FC82A"
|
"NCC1=C(C=C(C=C1)F)F"
|
ENAMINE2019Q4
|
"EN300-35048"
|
"InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2"
|
"InChIKey=QDZZDVQGBKTLHV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-35048"
|
"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
| 444
|
"C75BF5209ADB66C1_31E3894948861ABD_1031_UN"
|
"C75BF5209ADB66C1"
|
"CC1=CC(=C(C(=C1)C)NC(=O)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C"
|
"C21H28N2O3"
| 356.4638
| 6
| 1
| 3
| 60.33
| 0.4286
| 497.4847
| 0.8502
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C21H28N2O3/c1-8-26-21(25)19-15(5)16(6)23(17(19)7)11-18(24)22-20-13(3)9-12(2)10-14(20)4/h9-10H,8,11H2,1-7H3,(H,22,24)"
|
"InChIKey=LWELDTAHOUQRMQ-UHFFFAOYSA-N"
|
"C75BF5209ADB66C1"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.643
| 3.489
| 67
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"7EA8C610FA61AE7C"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][NH2:13])[CH3:14].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][N:13]2[C:39](=[C:37]([C:36](=[C:42]2[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H16N2O/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6,12H2,1-3H3,(H,13,14)<>C21H28N2O3/c1-8-26-21(25)19-15(5)16(6)23(17(19)7)11-18(24)22-20-13(3)9-12(2)10-14(20)4/h9-10H,8,11H2,1-7H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XAULTICIAIZPKJ-UHFFFAOYSA-N--LWELDTAHOUQRMQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HQAREGYLUC-LWELDTAHOU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZXOMZTKWCWEFQRFYB-NUHFFFADPSCTJSA"
|
"E82C7C0491C7359A"
|
"CC1=CC(=C(C(=C1)C)NC(=O)CN)C"
|
ENAMINE2019Q4
|
"EN300-10075"
|
"InChI=1S/C11H16N2O/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6,12H2,1-3H3,(H,13,14)"
|
"InChIKey=XAULTICIAIZPKJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10075"
|
"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
| 445
|
"ADAE08B474F0B723_77B7C98BB2FEE921_1031_UN"
|
"ADAE08B474F0B723"
|
"CC1=CC(=C(C(=C1)C)NC(=O)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C"
|
"C22H28N2O3"
| 368.4748
| 6
| 1
| 3
| 60.33
| 0.4545
| 539.676
| 0.8397
| 0.5
|
0 0
| 4
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H28N2O3/c1-6-27-22(26)20-16(5)24(18-9-7-8-17(18)20)12-19(25)23-21-14(3)10-13(2)11-15(21)4/h10-11H,6-9,12H2,1-5H3,(H,23,25)"
|
"InChIKey=JGVOKFJHAQUONU-UHFFFAOYSA-N"
|
"ADAE08B474F0B723"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.451
| 3.529
| 73
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"59D7B1C6B63F0ECE"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][NH2:13])[CH3:14].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]2[CH2:38][CH2:39][CH2:40][C:41]2=O)[C:43]([CH3:45])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[NH:9][C:10](=[O:11])[CH2:12][N:13]2[C:41]3=[C:37]([C:36](=[C:43]2[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]3)[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16N2O/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6,12H2,1-3H3,(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<>C22H28N2O3/c1-6-27-22(26)20-16(5)24(18-9-7-8-17(18)20)12-19(25)23-21-14(3)10-13(2)11-15(21)4/h10-11H,6-9,12H2,1-5H3,(H,23,25)/d+"
|
"Long-RInChIKey=SA-FUHFF-XAULTICIAIZPKJ-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JGVOKFJHAQUONU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QCADBIULZK-JGVOKFJHAQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WWYBUEGXTDEMKCQNL-NUHFFFADPSCTJSA"
|
"E82C7C0491C7359A"
|
"CC1=CC(=C(C(=C1)C)NC(=O)CN)C"
|
ENAMINE2019Q4
|
"EN300-10075"
|
"InChI=1S/C11H16N2O/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6,12H2,1-3H3,(H,13,14)"
|
"InChIKey=XAULTICIAIZPKJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10075"
|
"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
| 446
|
"95D84066D5B5BF39_1087B2D78CFD01E9_1031_UN"
|
"95D84066D5B5BF39"
|
"[N]2(C1=NC=C(C=C1)I)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H17IN2O2"
| 384.216
| 4
| 0
| 3
| 44.12
| 0.3333
| 352.7652
| 0.7187
| 0
|
1 0
| 3
| 20
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H17IN2O2/c1-5-20-15(19)14-9(2)10(3)18(11(14)4)13-7-6-12(16)8-17-13/h6-8H,5H2,1-4H3"
|
"InChIKey=UFVNTASCOFOBAM-UHFFFAOYSA-N"
|
"95D84066D5B5BF39"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.126
| 3.676
| 95
|
"aromatic_iodide 60 ester 35"
|
"766E64344F2CFF37"
|
"[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[I:8].[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=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[I:8])[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!C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)<>C15H17IN2O2/c1-5-20-15(19)14-9(2)10(3)18(11(14)4)13-7-6-12(16)8-17-13/h6-8H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IVILGUFRMDBUEQ-UHFFFAOYSA-N--UFVNTASCOFOBAM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BABNOINVPY-UFVNTASCOF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZKENGJSRTQCOMSYGZ-NUHFFFADPSCTJSA"
|
"C948479A55BC2ECE"
|
"NC1=NC=C(C=C1)I"
|
ENAMINE2019Q4
|
"EN300-75329"
|
"InChI=1S/C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)"
|
"InChIKey=IVILGUFRMDBUEQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-75329"
|
"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
| 447
|
"CB876F28C384BD7C_56D3F2157685F275_1031_UN"
|
"CB876F28C384BD7C"
|
"[N]2(C1=NC=C(C=C1)I)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H17IN2O2"
| 396.227
| 4
| 0
| 3
| 44.12
| 0.375
| 392.4733
| 0.7085
| 0
|
1 0
| 3
| 21
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H17IN2O2/c1-3-21-16(20)15-10(2)19(13-6-4-5-12(13)15)14-8-7-11(17)9-18-14/h7-9H,3-6H2,1-2H3"
|
"InChIKey=OHMXCLFMCLKFTI-UHFFFAOYSA-N"
|
"CB876F28C384BD7C"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.934
| 3.716
| 95
|
"aromatic_iodide 60 ester 35"
|
"83BA5889E319111B"
|
"[NH2:1][C:2]1=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[I:8].[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=[N:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[I:8])[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!C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)<>C16H17IN2O2/c1-3-21-16(20)15-10(2)19(13-6-4-5-12(13)15)14-8-7-11(17)9-18-14/h7-9H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IVILGUFRMDBUEQ-UHFFFAOYSA-N--OHMXCLFMCLKFTI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OFOAUQDTUG-OHMXCLFMCL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OEZLKPJHMDBFRFXIL-NUHFFFADPSCTJSA"
|
"C948479A55BC2ECE"
|
"NC1=NC=C(C=C1)I"
|
ENAMINE2019Q4
|
"EN300-75329"
|
"InChI=1S/C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)"
|
"InChIKey=IVILGUFRMDBUEQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-75329"
|
"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
| 448
|
"2C575EABF417E8B7_7C56068FD605EDE1_1031_UN"
|
"2C575EABF417E8B7"
|
"CN(C)CC(O)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C15H26N2O3"
| 282.382
| 7
| 1
| 4
| 54.7
| 0.6667
| 322.2405
| 0.8157
| 0
|
1 0
| 4
| 20
|
"1 0 1 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C15H26N2O3/c1-7-20-15(19)14-10(2)11(3)17(12(14)4)9-13(18)8-16(5)6/h13,18H,7-9H2,1-6H3"
|
"InChIKey=VJIQFJBIVKSNGI-UHFFFAOYSA-N"
|
"2C575EABF417E8B7"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.197
| 1.042
| 35
|
"ester 35"
|
"49F177B07C54791F"
|
"[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:7][NH2:8].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]([CH3:30])[C:31]([CH3:33])=O)[C:34]([CH3:36])=O>>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:7][N:8]1[C:31](=[C:29]([C:28](=[C:34]1[CH3:36])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH3:30])[CH3:33]"
|
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!C5H14N2O/c1-7(2)4-5(8)3-6/h5,8H,3-4,6H2,1-2H3<>C15H26N2O3/c1-7-20-15(19)14-10(2)11(3)17(12(14)4)9-13(18)8-16(5)6/h13,18H,7-9H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QIDAFVGPTLOALB-UHFFFAOYSA-N--VJIQFJBIVKSNGI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MJBFSQPRYG-VJIQFJBIVK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FHQNFEWYENKFOBGXL-NUHFFFADPSCTJSA"
|
"A599F3C20F44C2C6"
|
"CN(C)CC(O)CN"
|
ENAMINE2019Q4
|
"EN300-31994"
|
"InChI=1S/C5H14N2O/c1-7(2)4-5(8)3-6/h5,8H,3-4,6H2,1-2H3"
|
"InChIKey=QIDAFVGPTLOALB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-31994"
|
"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
| 449
|
"7D807B66DA6A5D7A_3A02464D2C7D1E7D_1031_UN"
|
"7D807B66DA6A5D7A"
|
"CN(C)CC(O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C16H26N2O3"
| 294.393
| 7
| 1
| 4
| 54.7
| 0.6875
| 361.4313
| 0.8162
| 0
|
1 0
| 4
| 21
|
"1 0 1 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C16H26N2O3/c1-5-21-16(20)15-11(2)18(10-12(19)9-17(3)4)14-8-6-7-13(14)15/h12,19H,5-10H2,1-4H3"
|
"InChIKey=WXPOXOCDFURVGJ-UHFFFAOYSA-N"
|
"7D807B66DA6A5D7A"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.005
| 1.082
| 35
|
"ester 35"
|
"8205610131534911"
|
"[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:7][NH2:8].[CH3:23][CH2:24][O:25][C:26](=[O:27])[CH:28]([CH:29]1[CH2:30][CH2:31][CH2:32][C:33]1=O)[C:35]([CH3:37])=O>>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:7][N:8]1[C:33]2=[C:29]([C:28](=[C:35]1[CH3:37])[C:26]([O:25][CH2:24][CH3:23])=[O:27])[CH2:30][CH2:31][CH2:32]2"
|
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!C5H14N2O/c1-7(2)4-5(8)3-6/h5,8H,3-4,6H2,1-2H3<>C16H26N2O3/c1-5-21-16(20)15-11(2)18(10-12(19)9-17(3)4)14-8-6-7-13(14)15/h12,19H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QIDAFVGPTLOALB-UHFFFAOYSA-N--WXPOXOCDFURVGJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CWXWMQYQXA-WXPOXOCDFU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GKSZWYUJPSHIPINUH-NUHFFFADPSCTJSA"
|
"A599F3C20F44C2C6"
|
"CN(C)CC(O)CN"
|
ENAMINE2019Q4
|
"EN300-31994"
|
"InChI=1S/C5H14N2O/c1-7(2)4-5(8)3-6/h5,8H,3-4,6H2,1-2H3"
|
"InChIKey=QIDAFVGPTLOALB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-31994"
|
"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
| 450
|
"AEE27613D8880556_A56C92CA9BD10AF6_1031_UN"
|
"AEE27613D8880556"
|
"COC1=C(C(=CC=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)OC"
|
"C19H25NO4"
| 331.4108
| 7
| 0
| 4
| 49.69
| 0.4211
| 416.171
| 0.7678
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3"
|
"InChIKey=NAHYPOAQMMZWAG-UHFFFAOYSA-N"
|
"AEE27613D8880556"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.288
| 3.524
| 35
|
"ester 35"
|
"F150FDDA558200B7"
|
"[CH3:1][O:2][C:3]1=[C:4]([C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][NH2:10])[O:11][CH3:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3]1=[C:4]([C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[C:34](=[C:32]([C:31](=[C:37]2[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36])[O:11][CH3:12]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3<>C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LVMPWFJVYMXSNY-UHFFFAOYSA-N--NAHYPOAQMMZWAG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IGIVUBNXRS-NAHYPOAQMM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WHEJGJYOCQOAFRUIE-NUHFFFADPSCTJSA"
|
"7CA36787429025D1"
|
"COC1=C(C(=CC=C1)CN)OC"
|
ENAMINE2019Q4
|
"EN300-35059"
|
"InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3"
|
"InChIKey=LVMPWFJVYMXSNY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-35059"
|
"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
| 451
|
"41FAA1B0C30F3087_E338D20861A9F96A_1031_UN"
|
"41FAA1B0C30F3087"
|
"COC1=C(C(=CC=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)OC"
|
"C20H25NO4"
| 343.4218
| 7
| 0
| 4
| 49.69
| 0.45
| 456.9771
| 0.7617
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4/c1-5-25-20(22)18-13(2)21(16-10-7-9-15(16)18)12-14-8-6-11-17(23-3)19(14)24-4/h6,8,11H,5,7,9-10,12H2,1-4H3"
|
"InChIKey=GFOZJTDVGANABK-UHFFFAOYSA-N"
|
"41FAA1B0C30F3087"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.096
| 3.564
| 35
|
"ester 35"
|
"C19B22D3CF6F30CB"
|
"[CH3:1][O:2][C:3]1=[C:4]([C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][NH2:10])[O:11][CH3:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]2[CH2:33][CH2:34][CH2:35][C:36]2=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3]1=[C:4]([C:5](=[CH:6][CH:7]=[CH:8]1)[CH2:9][N:10]2[C:36]3=[C:32]([C:31](=[C:38]2[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]3)[O:11][CH3:12]"
|
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!C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3<>C20H25NO4/c1-5-25-20(22)18-13(2)21(16-10-7-9-15(16)18)12-14-8-6-11-17(23-3)19(14)24-4/h6,8,11H,5,7,9-10,12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LVMPWFJVYMXSNY-UHFFFAOYSA-N--GFOZJTDVGANABK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IPKGETSPPZ-GFOZJTDVGA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LBNYQQVESXMJHVZCK-NUHFFFADPSCTJSA"
|
"7CA36787429025D1"
|
"COC1=C(C(=CC=C1)CN)OC"
|
ENAMINE2019Q4
|
"EN300-35059"
|
"InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3"
|
"InChIKey=LVMPWFJVYMXSNY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-35059"
|
"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
| 452
|
"3EA8F53518A415AB_0501C1987B262448_1031_UN"
|
"3EA8F53518A415AB"
|
"[N]1(CCC(F)(F)F)C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C13H18F3NO2"
| 277.2859
| 5
| 0
| 5
| 31.23
| 0.6154
| 319.5004
| 0.8134
| 0
|
0 0
| 5
| 19
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C13H18F3NO2/c1-5-19-12(18)11-8(2)9(3)17(10(11)4)7-6-13(14,15)16/h5-7H2,1-4H3"
|
"InChIKey=RFBGCDVRMJPKSD-UHFFFAOYSA-N"
|
"3EA8F53518A415AB"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.799
| 3.131
| 35
|
"ester 35"
|
"F0A057E494DC1E3E"
|
"[NH2:1][CH2:2][CH2:3][C:4]([F:5])([F:6])[F:7].[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]1([CH2:2][CH2:3][C:4]([F:5])([F:6])[F:7])[C:22](=[C:20]([C:19](=[C:25]1[CH3:27])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH3:21])[CH3:24]"
|
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!C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2<>C13H18F3NO2/c1-5-19-12(18)11-8(2)9(3)17(10(11)4)7-6-13(14,15)16/h5-7H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NGZVNONVXYLYQW-UHFFFAOYSA-N--RFBGCDVRMJPKSD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FWOVFVLQAP-RFBGCDVRMJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ATEICKBTXWNWRRQJJ-NUHFFFADPSCTJSA"
|
"DCCE34D5A2670B6F"
|
"NCCC(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-41781"
|
"InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2"
|
"InChIKey=NGZVNONVXYLYQW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-41781"
|
"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
| 453
|
"AE72CE016E765EFF_4355815A815ED7D4_1031_UN"
|
"AE72CE016E765EFF"
|
"[N]1(CCC(F)(F)F)C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C14H18F3NO2"
| 289.2969
| 5
| 0
| 5
| 31.23
| 0.6429
| 358.8184
| 0.8218
| 0
|
0 0
| 5
| 20
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C14H18F3NO2/c1-3-20-13(19)12-9(2)18(8-7-14(15,16)17)11-6-4-5-10(11)12/h3-8H2,1-2H3"
|
"InChIKey=LIYYEHDPZPDUTC-UHFFFAOYSA-N"
|
"AE72CE016E765EFF"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.607
| 3.171
| 35
|
"ester 35"
|
"3F603AB0BB64D454"
|
"[NH2:1][CH2:2][CH2:3][C:4]([F:5])([F:6])[F:7].[CH3:14][CH2:15][O:16][C:17](=[O:18])[CH:19]([CH:20]1[CH2:21][CH2:22][CH2:23][C:24]1=O)[C:26]([CH3:28])=O>>[N:1]1([CH2:2][CH2:3][C:4]([F:5])([F:6])[F:7])[C:24]2=[C:20]([C:19](=[C:26]1[CH3:28])[C:17]([O:16][CH2:15][CH3:14])=[O:18])[CH2:21][CH2:22][CH2:23]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!C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2<>C14H18F3NO2/c1-3-20-13(19)12-9(2)18(8-7-14(15,16)17)11-6-4-5-10(11)12/h3-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NGZVNONVXYLYQW-UHFFFAOYSA-N--LIYYEHDPZPDUTC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MWTUWDWCRW-LIYYEHDPZP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QOMOXRBPHLMWDBLQI-NUHFFFADPSCTJSA"
|
"DCCE34D5A2670B6F"
|
"NCCC(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-41781"
|
"InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2"
|
"InChIKey=NGZVNONVXYLYQW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-41781"
|
"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
| 454
|
"8E51272A4DF638B7_205594EC27CB4429_1031_UN"
|
"8E51272A4DF638B7"
|
"CNC(=O)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C13H20N2O3"
| 252.3126
| 5
| 1
| 3
| 60.33
| 0.5385
| 319.3582
| 0.855
| 0
|
0 0
| 4
| 18
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C13H20N2O3/c1-6-18-13(17)12-8(2)9(3)15(10(12)4)7-11(16)14-5/h6-7H2,1-5H3,(H,14,16)"
|
"InChIKey=MJTRLROBCQZGLQ-UHFFFAOYSA-N"
|
"8E51272A4DF638B7"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.188
| 1.032
| 35
|
"ester 35"
|
"79EFB571784E6A8F"
|
"[CH3:1][NH:2][C:3](=[O:4])[CH2:5][NH2:6].[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][NH:2][C:3](=[O:4])[CH2:5][N:6]1[C:23](=[C:21]([C:20](=[C:26]1[CH3:28])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH3:22])[CH3:25]"
|
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!C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)<>C13H20N2O3/c1-6-18-13(17)12-8(2)9(3)15(10(12)4)7-11(16)14-5/h6-7H2,1-5H3,(H,14,16)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UUYDPHCMCYSNAY-UHFFFAOYSA-N--MJTRLROBCQZGLQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZEYBINDIIF-MJTRLROBCQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HOBDQAXIXZZVTBYSD-NUHFFFADPSCTJSA"
|
"F99A61A1FE8A6B0E"
|
"CNC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-11782"
|
"InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)"
|
"InChIKey=UUYDPHCMCYSNAY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11782"
|
"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
| 455
|
"00F06C26FEDB99EF_6601D42EDDB3B7B5_1031_UN"
|
"00F06C26FEDB99EF"
|
"CNC(=O)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C14H20N2O3"
| 264.3236
| 5
| 1
| 3
| 60.33
| 0.5714
| 358.6002
| 0.8634
| 0
|
0 0
| 4
| 19
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C14H20N2O3/c1-4-19-14(18)13-9(2)16(8-12(17)15-3)11-7-5-6-10(11)13/h4-8H2,1-3H3,(H,15,17)"
|
"InChIKey=ULPZATWBLOKUGK-UHFFFAOYSA-N"
|
"00F06C26FEDB99EF"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 0.996
| 1.072
| 35
|
"ester 35"
|
"CFC218C6400908D4"
|
"[CH3:1][NH:2][C:3](=[O:4])[CH2:5][NH2:6].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH:21]1[CH2:22][CH2:23][CH2:24][C:25]1=O)[C:27]([CH3:29])=O>>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][N:6]1[C:25]2=[C:21]([C:20](=[C:27]1[CH3:29])[C:18]([O:17][CH2:16][CH3:15])=[O:19])[CH2:22][CH2:23][CH2:24]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!C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)<>C14H20N2O3/c1-4-19-14(18)13-9(2)16(8-12(17)15-3)11-7-5-6-10(11)13/h4-8H2,1-3H3,(H,15,17)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UUYDPHCMCYSNAY-UHFFFAOYSA-N--ULPZATWBLOKUGK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PLXAGYFWLV-ULPZATWBLO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LGRJACRRQZVWQBWQX-NUHFFFADPSCTJSA"
|
"F99A61A1FE8A6B0E"
|
"CNC(=O)CN"
|
ENAMINE2019Q4
|
"EN300-11782"
|
"InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)"
|
"InChIKey=UUYDPHCMCYSNAY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-11782"
|
"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
| 456
|
"29A6645F127546B7_D5861653153F8817_1031_UN"
|
"29A6645F127546B7"
|
"[N]4(C1=C(C(=C(O1)C2=CC=CS2)C3=CC=CS3)C#N)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H20N2O3S2"
| 436.5426
| 6
| 0
| 6
| 124.64
| 0.2174
| 682.6045
| 0.467
| 0
|
0 0
| 6
| 30
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C23H20N2O3S2/c1-5-27-23(26)19-13(2)14(3)25(15(19)4)22-16(12-24)20(17-8-6-10-29-17)21(28-22)18-9-7-11-30-18/h6-11H,5H2,1-4H3"
|
"InChIKey=AQMNFJGEUSQTQF-UHFFFAOYSA-N"
|
"29A6645F127546B7"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.263
| null | 118
|
"ester 35 unfavorable_heavy_atom_count 33.3333 furan 50"
|
"0D95BDDA63AA0AF3"
|
"[NH2:1][C:2]1=[C:3]([C:4](=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][S:11]2)[C:12]3=[CH:13][CH:14]=[CH:15][S:16]3)[C:17]#[N:18].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[N:1]4([C:2]1=[C:3]([C:4](=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][S:11]2)[C:12]3=[CH:13][CH:14]=[CH:15][S:16]3)[C:17]#[N:18])[C:35](=[C:33]([C:32](=[C:38]4[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
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!C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2<>C23H20N2O3S2/c1-5-27-23(26)19-13(2)14(3)25(15(19)4)22-16(12-24)20(17-8-6-10-29-17)21(28-22)18-9-7-11-30-18/h6-11H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OXIDBDVBRGDPNQ-UHFFFAOYSA-N--AQMNFJGEUSQTQF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OWSRKOYHZO-AQMNFJGEUS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DZLNGHYJWCLCLHHHH-NUHFFFADPSCTJSA"
|
"0C49E31ECC7EA730"
|
"NC1=C(C(=C(O1)C2=CC=CS2)C3=CC=CS3)C#N"
|
ENAMINE2019Q4
|
"EN300-02944"
|
"InChI=1S/C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2"
|
"InChIKey=OXIDBDVBRGDPNQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02944"
|
"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
| 457
|
"0F34D7824E602C43_93D25691EF477B8B_1031_UN"
|
"0F34D7824E602C43"
|
"[N]4(C1=C(C(=C(O1)C2=CC=CS2)C3=CC=CS3)C#N)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H20N2O3S2"
| 448.5536
| 6
| 0
| 6
| 124.64
| 0.25
| 726.8581
| 0.4588
| 0
|
0 0
| 6
| 31
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C24H20N2O3S2/c1-3-28-24(27)20-14(2)26(17-8-4-7-15(17)20)23-16(13-25)21(18-9-5-11-30-18)22(29-23)19-10-6-12-31-19/h5-6,9-12H,3-4,7-8H2,1-2H3"
|
"InChIKey=CPLZIHRDKDEJKX-UHFFFAOYSA-N"
|
"0F34D7824E602C43"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.071
| null | 125
|
"ester 35 unfavorable_heavy_atom_count 40 furan 50"
|
"1B77F32AE70E461B"
|
"[NH2:1][C:2]1=[C:3]([C:4](=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][S:11]2)[C:12]3=[CH:13][CH:14]=[CH:15][S:16]3)[C:17]#[N:18].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]4[CH2:34][CH2:35][CH2:36][C:37]4=O)[C:39]([CH3:41])=O>>[N:1]4([C:2]1=[C:3]([C:4](=[C:5]([O:6]1)[C:7]2=[CH:8][CH:9]=[CH:10][S:11]2)[C:12]3=[CH:13][CH:14]=[CH:15][S:16]3)[C:17]#[N:18])[C:37]5=[C:33]([C:32](=[C:39]4[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]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!C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2<>C24H20N2O3S2/c1-3-28-24(27)20-14(2)26(17-8-4-7-15(17)20)23-16(13-25)21(18-9-5-11-30-18)22(29-23)19-10-6-12-31-19/h5-6,9-12H,3-4,7-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OXIDBDVBRGDPNQ-UHFFFAOYSA-N--CPLZIHRDKDEJKX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DGTVTNHVLA-CPLZIHRDKD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ONPRZSXKEJJIFWAQI-NUHFFFADPSCTJSA"
|
"0C49E31ECC7EA730"
|
"NC1=C(C(=C(O1)C2=CC=CS2)C3=CC=CS3)C#N"
|
ENAMINE2019Q4
|
"EN300-02944"
|
"InChI=1S/C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2"
|
"InChIKey=OXIDBDVBRGDPNQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02944"
|
"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
| 458
|
"11D91B2159BE2B76_625B616D0922BD53_1031_UN"
|
"11D91B2159BE2B76"
|
"[N]2(CC(=O)NC1=C(C=CC=C1)Br)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H21BrN2O3"
| 393.2795
| 6
| 1
| 3
| 60.33
| 0.3333
| 459.5448
| 0.808
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H21BrN2O3/c1-5-24-18(23)17-11(2)12(3)21(13(17)4)10-16(22)20-15-9-7-6-8-14(15)19/h6-9H,5,10H2,1-4H3,(H,20,22)"
|
"InChIKey=KWYCTMOHHHHPHN-UHFFFAOYSA-N"
|
"11D91B2159BE2B76"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.552
| 3.442
| 104
|
"aniline_acyl_newd 25 ester 35 aniline_acyl_ewd 10 bromine 34"
|
"83D2AE5F74BDD77E"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[Br:12].[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][C:3](=[O:4])[NH:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[Br:12])[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!C8H9BrN2O/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)<>C18H21BrN2O3/c1-5-24-18(23)17-11(2)12(3)21(13(17)4)10-16(22)20-15-9-7-6-8-14(15)19/h6-9H,5,10H2,1-4H3,(H,20,22)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HEBSALZPGHIZMV-UHFFFAOYSA-N--KWYCTMOHHHHPHN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-APOILDYKUX-KWYCTMOHHH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LSLGWCPQCPSXJTPHY-NUHFFFADPSCTJSA"
|
"BB949420D0639274"
|
"NCC(=O)NC1=C(C=CC=C1)Br"
|
ENAMINE2019Q4
|
"EN300-07996"
|
"InChI=1S/C8H9BrN2O/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)"
|
"InChIKey=HEBSALZPGHIZMV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07996"
|
"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
| 459
|
"9FAFD627CC914E60_240F21AFF35A4ECF_1031_UN"
|
"9FAFD627CC914E60"
|
"[N]2(CC(=O)NC1=C(C=CC=C1)Br)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H21BrN2O3"
| 405.2905
| 6
| 1
| 3
| 60.33
| 0.3684
| 501.0609
| 0.793
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H21BrN2O3/c1-3-25-19(24)18-12(2)22(16-10-6-7-13(16)18)11-17(23)21-15-9-5-4-8-14(15)20/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,23)"
|
"InChIKey=HASZNVQHPBMDGR-UHFFFAOYSA-N"
|
"9FAFD627CC914E60"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.36
| 3.482
| 104
|
"aniline_acyl_newd 25 ester 35 aniline_acyl_ewd 10 bromine 34"
|
"36A11BC0D4F1A41D"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[Br:12].[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][C:3](=[O:4])[NH:5][C:6]1=[C:7]([CH:8]=[CH:9][CH:10]=[CH:11]1)[Br:12])[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!C8H9BrN2O/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)<>C19H21BrN2O3/c1-3-25-19(24)18-12(2)22(16-10-6-7-13(16)18)11-17(23)21-15-9-5-4-8-14(15)20/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HEBSALZPGHIZMV-UHFFFAOYSA-N--HASZNVQHPBMDGR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RKXHZUDCSZ-HASZNVQHPB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CHSKBXBOWMOMTCGNR-NUHFFFADPSCTJSA"
|
"BB949420D0639274"
|
"NCC(=O)NC1=C(C=CC=C1)Br"
|
ENAMINE2019Q4
|
"EN300-07996"
|
"InChI=1S/C8H9BrN2O/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)"
|
"InChIKey=HEBSALZPGHIZMV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07996"
|
"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
| 460
|
"E0B694E0AE293047_FA65561A0D3F4DE5_1031_UN"
|
"E0B694E0AE293047"
|
"CC(C)(C)C[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C15H25NO2"
| 251.368
| 5
| 0
| 2
| 31.23
| 0.6667
| 295.359
| 0.7948
| 0
|
0 0
| 2
| 18
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C15H25NO2/c1-8-18-14(17)13-10(2)11(3)16(12(13)4)9-15(5,6)7/h8-9H2,1-7H3"
|
"InChIKey=RZFHGEKWVQQXDZ-UHFFFAOYSA-N"
|
"E0B694E0AE293047"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.489
| 3.149
| 35
|
"ester 35"
|
"7610FFB6A2DA5AD6"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][NH2:6].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][N:6]1[C:28](=[C:26]([C:25](=[C:31]1[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!C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3<>C15H25NO2/c1-8-18-14(17)13-10(2)11(3)16(12(13)4)9-15(5,6)7/h8-9H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XDIAMRVROCPPBK-UHFFFAOYSA-N--RZFHGEKWVQQXDZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LLPPDUYVQM-RZFHGEKWVQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YSBBYISDLMKCRFAUD-NUHFFFADPSCTJSA"
|
"23AAA357D47E62C2"
|
"CC(C)(C)CN"
|
ENAMINE2019Q4
|
"EN300-52478"
|
"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3"
|
"InChIKey=XDIAMRVROCPPBK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52478"
|
"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
| 461
|
"23F88E76AB46274A_BC3116D8F747BE79_1031_UN"
|
"23F88E76AB46274A"
|
"CC(C)(C)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C16H25NO2"
| 263.379
| 5
| 0
| 2
| 31.23
| 0.6875
| 334.1309
| 0.8081
| 0
|
0 0
| 2
| 19
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C16H25NO2/c1-6-19-15(18)14-11(2)17(10-16(3,4)5)13-9-7-8-12(13)14/h6-10H2,1-5H3"
|
"InChIKey=FPJIUQUNZOIGAG-UHFFFAOYSA-N"
|
"23F88E76AB46274A"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 3.297
| 3.189
| 35
|
"ester 35"
|
"F780146B4397E1DA"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][NH2:6].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]1[CH2:27][CH2:28][CH2:29][C:30]1=O)[C:32]([CH3:34])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][N:6]1[C:30]2=[C:26]([C:25](=[C:32]1[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28][CH2:29]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!C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3<>C16H25NO2/c1-6-19-15(18)14-11(2)17(10-16(3,4)5)13-9-7-8-12(13)14/h6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XDIAMRVROCPPBK-UHFFFAOYSA-N--FPJIUQUNZOIGAG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VZOLLABHYY-FPJIUQUNZO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SYYYKWWWRBRPTJVAT-NUHFFFADPSCTJSA"
|
"23AAA357D47E62C2"
|
"CC(C)(C)CN"
|
ENAMINE2019Q4
|
"EN300-52478"
|
"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3"
|
"InChIKey=XDIAMRVROCPPBK-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52478"
|
"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
| 462
|
"BB620B3C07D1B2F0_7609583CD823BAF3_1031_UN"
|
"BB620B3C07D1B2F0"
|
"[N]4(C2=N[N]1C=C(N=C1S2)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C20H20N4O2S"
| 380.4636
| 5
| 0
| 5
| 89.66
| 0.25
| 544.0748
| 0.6312
| 0.3333
|
2 0
| 5
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H20N4O2S/c1-5-26-18(25)17-12(2)13(3)24(14(17)4)20-22-23-11-16(21-19(23)27-20)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3"
|
"InChIKey=JSDWIRKHQLBPCR-UHFFFAOYSA-N"
|
"BB620B3C07D1B2F0"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.279
| null | 98
|
"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"019A9C89AF01BE27"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[S:9]2)[C:10]3=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]3.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]4([C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[S:9]2)[C:10]3=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]3)[C:32](=[C:30]([C:29](=[C:35]4[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H8N4S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H,(H2,11,13)<>C20H20N4O2S/c1-5-26-18(25)17-12(2)13(3)24(14(17)4)20-22-23-11-16(21-19(23)27-20)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-URINLJMMDZLYSE-UHFFFAOYSA-N--JSDWIRKHQLBPCR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CFLMGBGTVS-JSDWIRKHQL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BZXBRTHTPKDKKSCHV-NUHFFFADPSCTJSA"
|
"AFC6AD71016295D4"
|
"NC2=N[N]1C=C(N=C1S2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-05208"
|
"InChI=1S/C10H8N4S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H,(H2,11,13)"
|
"InChIKey=URINLJMMDZLYSE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05208"
|
"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
| 463
|
"BF05BD46B6B4C1B8_305D18FE225B496F_1031_UN"
|
"BF05BD46B6B4C1B8"
|
"[N]4(C2=N[N]1C=C(N=C1S2)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C21H20N4O2S"
| 392.4746
| 5
| 0
| 5
| 89.66
| 0.2857
| 586.7529
| 0.6233
| 0.3333
|
2 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C21H20N4O2S/c1-3-27-19(26)18-13(2)25(17-11-7-10-15(17)18)21-23-24-12-16(22-20(24)28-21)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3"
|
"InChIKey=YKOOQTXGFDSSFQ-UHFFFAOYSA-N"
|
"BF05BD46B6B4C1B8"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.087
| null | 105
|
"plus 50 ester 35 unfavorable_heavy_atom_count 20"
|
"9CACC4E69E65943C"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[S:9]2)[C:10]3=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]3.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]4[CH2:31][CH2:32][CH2:33][C:34]4=O)[C:36]([CH3:38])=O>>[N:1]4([C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[S:9]2)[C:10]3=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]3)[C:34]5=[C:30]([C:29](=[C:36]4[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H8N4S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H,(H2,11,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H20N4O2S/c1-3-27-19(26)18-13(2)25(17-11-7-10-15(17)18)21-23-24-12-16(22-20(24)28-21)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-URINLJMMDZLYSE-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--YKOOQTXGFDSSFQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OWPXBWGDQG-YKOOQTXGFD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZFSBNLLKSMZGEKALG-NUHFFFADPSCTJSA"
|
"AFC6AD71016295D4"
|
"NC2=N[N]1C=C(N=C1S2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-05208"
|
"InChI=1S/C10H8N4S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H,(H2,11,13)"
|
"InChIKey=URINLJMMDZLYSE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05208"
|
"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
| 464
|
"46C19FB4B34EFDF1_8A997BD4274E0ED9_1031_UN"
|
"46C19FB4B34EFDF1"
|
"CC1=C(C(=CC=C1)NC(=O)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C"
|
"C20H26N2O3"
| 342.437
| 6
| 1
| 3
| 60.33
| 0.4
| 481.5617
| 0.8645
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C20H26N2O3/c1-7-25-20(24)19-14(4)15(5)22(16(19)6)11-18(23)21-17-10-8-9-12(2)13(17)3/h8-10H,7,11H2,1-6H3,(H,21,23)"
|
"InChIKey=NJIPMQMTKZGWKH-UHFFFAOYSA-N"
|
"46C19FB4B34EFDF1"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.417
| 3.208
| 60
|
"aniline_acyl_newd 25 ester 35"
|
"0E34897A83A7EA75"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[NH:8][C:9](=[O:10])[CH2:11][NH2:12])[CH3:13].[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][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[NH:8][C:9](=[O: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])[CH3:13]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H14N2O/c1-7-4-3-5-9(8(7)2)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H26N2O3/c1-7-25-20(24)19-14(4)15(5)22(16(19)6)11-18(23)21-17-10-8-9-12(2)13(17)3/h8-10H,7,11H2,1-6H3,(H,21,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-QBIGOPCNHBHYRE-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--NJIPMQMTKZGWKH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ORXKGHTXVK-NJIPMQMTKZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LECDDOKLXHTOKTPQF-NUHFFFADPSCTJSA"
|
"53568E99FE0F21FE"
|
"CC1=C(C(=CC=C1)NC(=O)CN)C"
|
ENAMINE2019Q4
|
"EN300-30169"
|
"InChI=1S/C10H14N2O/c1-7-4-3-5-9(8(7)2)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"
|
"InChIKey=QBIGOPCNHBHYRE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-30169"
|
"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
| 465
|
"FF4F9FD8E843FCFB_CCCD3B16DD36FD45_1031_UN"
|
"FF4F9FD8E843FCFB"
|
"CC1=C(C(=CC=C1)NC(=O)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C"
|
"C21H26N2O3"
| 354.448
| 6
| 1
| 3
| 60.33
| 0.4286
| 523.3856
| 0.8556
| 0.5
|
0 0
| 4
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C21H26N2O3/c1-5-26-21(25)20-15(4)23(18-11-7-9-16(18)20)12-19(24)22-17-10-6-8-13(2)14(17)3/h6,8,10H,5,7,9,11-12H2,1-4H3,(H,22,24)"
|
"InChIKey=QGCQRIOAFZBEOS-UHFFFAOYSA-N"
|
"FF4F9FD8E843FCFB"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.225
| 3.248
| 67
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"64A4094E1B620966"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[NH:8][C:9](=[O:10])[CH2:11][NH2:12])[CH3:13].[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][C:2]1=[C:3]([C:4](=[CH:5][CH:6]=[CH:7]1)[NH:8][C:9](=[O: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)[CH3:13]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H14N2O/c1-7-4-3-5-9(8(7)2)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H26N2O3/c1-5-26-21(25)20-15(4)23(18-11-7-9-16(18)20)12-19(24)22-17-10-6-8-13(2)14(17)3/h6,8,10H,5,7,9,11-12H2,1-4H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-QBIGOPCNHBHYRE-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--QGCQRIOAFZBEOS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-STMSMGOTZJ-QGCQRIOAFZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CBRYCNWCEBQHIQLJE-NUHFFFADPSCTJSA"
|
"53568E99FE0F21FE"
|
"CC1=C(C(=CC=C1)NC(=O)CN)C"
|
ENAMINE2019Q4
|
"EN300-30169"
|
"InChI=1S/C10H14N2O/c1-7-4-3-5-9(8(7)2)12-10(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"
|
"InChIKey=QBIGOPCNHBHYRE-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-30169"
|
"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
| 466
|
"880D3016624BC39A_0ECBA243625C4D2E_1031_UN"
|
"880D3016624BC39A"
|
"[N]1(CC[C@H](O)C(=O)O)C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C14H21NO5"
| 283.3236
| 7
| 2
| 5
| 88.76
| 0.5714
| 359.4734
| 0.7859
| 0
|
0 1
| 5
| 20
|
"1 1 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C14H21NO5/c1-5-20-14(19)12-8(2)9(3)15(10(12)4)7-6-11(16)13(17)18/h11,16H,5-7H2,1-4H3,(H,17,18)/t11-/m0/s1"
|
"InChIKey=AUQBRKFCMQCYOV-NSHDSACASA-N"
|
"880D3016624BC39A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 1.15
| 0.984
| 70
|
"ester 70"
|
"3DA384DF4D979436"
|
"[NH2:1][CH2:2][CH2:3][C@H:4]([OH:6])[C:7](=[O:8])[OH:9].[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]1([CH2:2][CH2:3][C@H:4]([OH:6])[C:7](=[O:8])[OH:9])[C:26](=[C:24]([C:23](=[C:29]1[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]"
|
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!C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1<>C14H21NO5/c1-5-20-14(19)12-8(2)9(3)15(10(12)4)7-6-11(16)13(17)18/h11,16H,5-7H2,1-4H3,(H,17,18)/t11-/m0/s1/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IVUOMFWNDGNLBJ-VKHMYHEASA-N--AUQBRKFCMQCYOV-NSHDSACASA-N"
|
"Short-RInChIKey=SA-FUHFF-IXCYTTNWGW-AUQBRKFCMQ-UHFFFADPSC-NWBRY-NPAVM-NUHFF-ZZZ"
|
"Web-RInChIKey=UZCDTZXPOIKCAYZRA-NDUKCZWNKVDPVSA"
|
"D704570EBB1D6209"
|
"NCC[C@H](O)C(=O)O"
|
ENAMINE2019Q4
|
"EN300-86223"
|
"InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1"
|
"InChIKey=IVUOMFWNDGNLBJ-VKHMYHEASA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-86223"
|
"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
| 467
|
"418F9E881397F5C0_489FE2819824BEB2_1031_UN"
|
"418F9E881397F5C0"
|
"[N]1(CC[C@H](O)C(=O)O)C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C15H21NO5"
| 295.3346
| 7
| 2
| 5
| 88.76
| 0.6
| 399.5252
| 0.786
| 0
|
0 1
| 5
| 21
|
"1 1 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C15H21NO5/c1-3-21-15(20)13-9(2)16(8-7-12(17)14(18)19)11-6-4-5-10(11)13/h12,17H,3-8H2,1-2H3,(H,18,19)/t12-/m0/s1"
|
"InChIKey=XLYKOJCPLHAEEP-LBPRGKRZSA-N"
|
"418F9E881397F5C0"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 0.958
| 1.024
| 70
|
"ester 70"
|
"9701BF237E16AA66"
|
"[NH2:1][CH2:2][CH2:3][C@H:4]([OH:6])[C:7](=[O:8])[OH:9].[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]1[CH2:25][CH2:26][CH2:27][C:28]1=O)[C:30]([CH3:32])=O>>[N:1]1([CH2:2][CH2:3][C@H:4]([OH:6])[C:7](=[O:8])[OH:9])[C:28]2=[C:24]([C:23](=[C:30]1[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH2:27]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!C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1<>C15H21NO5/c1-3-21-15(20)13-9(2)16(8-7-12(17)14(18)19)11-6-4-5-10(11)13/h12,17H,3-8H2,1-2H3,(H,18,19)/t12-/m0/s1/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IVUOMFWNDGNLBJ-VKHMYHEASA-N--XLYKOJCPLHAEEP-LBPRGKRZSA-N"
|
"Short-RInChIKey=SA-FUHFF-MEBPEXDPUH-XLYKOJCPLH-UHFFFADPSC-NWBRY-NFLTW-NUHFF-ZZZ"
|
"Web-RInChIKey=UVIILCYSFBOASTSCH-NGBDQENPLILAUSA"
|
"D704570EBB1D6209"
|
"NCC[C@H](O)C(=O)O"
|
ENAMINE2019Q4
|
"EN300-86223"
|
"InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1"
|
"InChIKey=IVUOMFWNDGNLBJ-VKHMYHEASA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-86223"
|
"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
| 468
|
"A17DEB3583D94A34_85C27E29CDF4FB6C_1031_UN"
|
"A17DEB3583D94A34"
|
"[N]2(CC1=C(C=CC=C1F)Cl)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H19ClFNO2"
| 323.794
| 5
| 0
| 3
| 31.23
| 0.3529
| 394.8552
| 0.8083
| 0.5
|
0 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H19ClFNO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-14(18)7-6-8-15(13)19/h6-8H,5,9H2,1-4H3"
|
"InChIKey=BQOHBBRPUJASBA-UHFFFAOYSA-N"
|
"A17DEB3583D94A34"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.509
| 4.319
| 35
|
"ester 35"
|
"8E735085948CDE0B"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[C:8]1[F:9])[Cl:10].[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([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[C:8]1[F:9])[Cl:10])[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
| 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!C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2<>C17H19ClFNO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-14(18)7-6-8-15(13)19/h6-8H,5,9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GVULSXIBCHPJEH-UHFFFAOYSA-N--BQOHBBRPUJASBA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PQVQSTFANA-BQOHBBRPUJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ATJWIHXPKGQMHEBRC-NUHFFFADPSCTJSA"
|
"5C0D8B6414B5D44B"
|
"NCC1=C(C=CC=C1F)Cl"
|
ENAMINE2019Q4
|
"EN300-33074"
|
"InChI=1S/C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2"
|
"InChIKey=GVULSXIBCHPJEH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-33074"
|
"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
| 469
|
"3A72FD6FA7F3F30B_C3963EEB378C08F0_1031_UN"
|
"3A72FD6FA7F3F30B"
|
"[N]2(CC1=C(C=CC=C1F)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H19ClFNO2"
| 335.805
| 5
| 0
| 3
| 31.23
| 0.3889
| 435.2446
| 0.8097
| 0.5
|
0 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H19ClFNO2/c1-3-23-18(22)17-11(2)21(16-9-4-6-12(16)17)10-13-14(19)7-5-8-15(13)20/h5,7-8H,3-4,6,9-10H2,1-2H3"
|
"InChIKey=DHZFRUJYKZGYBV-UHFFFAOYSA-N"
|
"3A72FD6FA7F3F30B"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.317
| 4.359
| 35
|
"ester 35"
|
"6EE78868F0D7DDCF"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[C:8]1[F:9])[Cl:10].[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([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[C:8]1[F:9])[Cl:10])[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
| 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!C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2<>C18H19ClFNO2/c1-3-23-18(22)17-11(2)21(16-9-4-6-12(16)17)10-13-14(19)7-5-8-15(13)20/h5,7-8H,3-4,6,9-10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GVULSXIBCHPJEH-UHFFFAOYSA-N--DHZFRUJYKZGYBV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CFAZNQMYKJ-DHZFRUJYKZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OBZZDQPJDHXWIFRDA-NUHFFFADPSCTJSA"
|
"5C0D8B6414B5D44B"
|
"NCC1=C(C=CC=C1F)Cl"
|
ENAMINE2019Q4
|
"EN300-33074"
|
"InChI=1S/C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2"
|
"InChIKey=GVULSXIBCHPJEH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-33074"
|
"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
| 470
|
"BC6892D6BC09E79F_727ABACE773F576C_1031_UN"
|
"BC6892D6BC09E79F"
|
"COC(=O)CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C14H21NO4"
| 267.3242
| 7
| 0
| 4
| 57.53
| 0.5714
| 331.4077
| 0.7485
| 0
|
0 0
| 4
| 19
|
"0 0 0 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C14H21NO4/c1-6-19-14(17)13-9(2)10(3)15(11(13)4)8-7-12(16)18-5/h6-8H2,1-5H3"
|
"InChIKey=DXMPUHAENGXIDN-UHFFFAOYSA-N"
|
"BC6892D6BC09E79F"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.877
| 1.696
| 70
|
"ester 70"
|
"15573EC61E5930A7"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][N:7]1[C:25](=[C:23]([C:22](=[C:28]1[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3<>C14H21NO4/c1-6-19-14(17)13-9(2)10(3)15(11(13)4)8-7-12(16)18-5/h6-8H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UZCXPYDBYUEZCV-UHFFFAOYSA-N--DXMPUHAENGXIDN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CVFCJVZDNP-DXMPUHAENG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DJJQIZCSEHSRHHPEK-NUHFFFADPSCTJSA"
|
"ABB54F83AE7E784B"
|
"COC(=O)CCN"
|
ENAMINE2019Q4
|
"EN300-08798"
|
"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3"
|
"InChIKey=UZCXPYDBYUEZCV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08798"
|
"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
| 471
|
"229B084A9B5A85A5_342EFA0C8D47A4F0_1031_UN"
|
"229B084A9B5A85A5"
|
"COC(=O)CC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C15H21NO4"
| 279.3352
| 7
| 0
| 4
| 57.53
| 0.6
| 370.885
| 0.7543
| 0
|
0 0
| 4
| 20
|
"0 0 0 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C15H21NO4/c1-4-20-15(18)14-10(2)16(9-8-13(17)19-3)12-7-5-6-11(12)14/h4-9H2,1-3H3"
|
"InChIKey=NYNNFMCOIFPNDS-UHFFFAOYSA-N"
|
"229B084A9B5A85A5"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.685
| 1.736
| 70
|
"ester 70"
|
"E231D53377E55F74"
|
"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]1[CH2:24][CH2:25][CH2:26][C:27]1=O)[C:29]([CH3:31])=O>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][N:7]1[C:27]2=[C:23]([C:22](=[C:29]1[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]2"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3<>C15H21NO4/c1-4-20-15(18)14-10(2)16(9-8-13(17)19-3)12-7-5-6-11(12)14/h4-9H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UZCXPYDBYUEZCV-UHFFFAOYSA-N--NYNNFMCOIFPNDS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LCIJPTRVEQ-NYNNFMCOIF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OHXLGTUUMNWHMMGFX-NUHFFFADPSCTJSA"
|
"ABB54F83AE7E784B"
|
"COC(=O)CCN"
|
ENAMINE2019Q4
|
"EN300-08798"
|
"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3"
|
"InChIKey=UZCXPYDBYUEZCV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08798"
|
"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
| 472
|
"642D52D6E8B2B51E_E9B41825022CF9A3_1031_UN"
|
"642D52D6E8B2B51E"
|
"[N]2(CCCSC1=CC=C(C=C1)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H24FNO2S"
| 349.4625
| 8
| 0
| 4
| 56.53
| 0.4211
| 400.828
| 0.6768
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H24FNO2S/c1-5-23-19(22)18-13(2)14(3)21(15(18)4)11-6-12-24-17-9-7-16(20)8-10-17/h7-10H,5-6,11-12H2,1-4H3"
|
"InChIKey=JCGPMNKFFYDZNG-UHFFFAOYSA-N"
|
"642D52D6E8B2B51E"
| 1
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 5.024
| 4.603
| 35
|
"ester 35"
|
"43DD7B11A693273D"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][S:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[F:12].[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][S:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[F:12])[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!C9H12FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2<>C19H24FNO2S/c1-5-23-19(22)18-13(2)14(3)21(15(18)4)11-6-12-24-17-9-7-16(20)8-10-17/h7-10H,5-6,11-12H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KGFSXFABRSWLDN-UHFFFAOYSA-N--JCGPMNKFFYDZNG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SMPVHSIZGK-JCGPMNKFFY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OJPFPMLSYZBWQQJBX-NUHFFFADPSCTJSA"
|
"307BED68DB6DD684"
|
"NCCCSC1=CC=C(C=C1)F"
|
ENAMINE2019Q4
|
"EN300-08848"
|
"InChI=1S/C9H12FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2"
|
"InChIKey=KGFSXFABRSWLDN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08848"
|
"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
| 473
|
"BF0C922F0A954460_AFE058E7F8540A3F_1031_UN"
|
"BF0C922F0A954460"
|
"[N]2(CCCSC1=CC=C(C=C1)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H24FNO2S"
| 361.4735
| 8
| 0
| 4
| 56.53
| 0.45
| 441.4121
| 0.6775
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H24FNO2S/c1-3-24-20(23)19-14(2)22(18-7-4-6-17(18)19)12-5-13-25-16-10-8-15(21)9-11-16/h8-11H,3-7,12-13H2,1-2H3"
|
"InChIKey=GUKLQCVGPFDBFR-UHFFFAOYSA-N"
|
"BF0C922F0A954460"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.832
| 4.643
| 35
|
"ester 35"
|
"A3F2F973DAFD05FD"
|
"[NH2:1][CH2:2][CH2:3][CH2:4][S:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[F:12].[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][S:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[F:12])[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!C9H12FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2<>C20H24FNO2S/c1-3-24-20(23)19-14(2)22(18-7-4-6-17(18)19)12-5-13-25-16-10-8-15(21)9-11-16/h8-11H,3-7,12-13H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KGFSXFABRSWLDN-UHFFFAOYSA-N--GUKLQCVGPFDBFR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KRQLZPBXOU-GUKLQCVGPF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OHNUQYGVFOJIHAHYQ-NUHFFFADPSCTJSA"
|
"307BED68DB6DD684"
|
"NCCCSC1=CC=C(C=C1)F"
|
ENAMINE2019Q4
|
"EN300-08848"
|
"InChI=1S/C9H12FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2"
|
"InChIKey=KGFSXFABRSWLDN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08848"
|
"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
| 474
|
"7D368B29A2DD23DA_90D4BE453683FE3B_1031_UN"
|
"7D368B29A2DD23DA"
|
"[N]2(CC(=O)NC1=C(C(=C(C=C1)F)F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H19F3N2O3"
| 368.3549
| 6
| 1
| 6
| 60.33
| 0.3333
| 521.9098
| 0.7675
| 0.5
|
0 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H19F3N2O3/c1-5-26-18(25)15-9(2)10(3)23(11(15)4)8-14(24)22-13-7-6-12(19)16(20)17(13)21/h6-7H,5,8H2,1-4H3,(H,22,24)"
|
"InChIKey=WPGHKSPBYWATLG-UHFFFAOYSA-N"
|
"7D368B29A2DD23DA"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.237
| 2.952
| 52
|
"ester 35 aniline_acyl_ewd 10 unfavorable_heavy_atom_count 6.66667"
|
"D573502CE673731F"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[C:7]([C:8](=[C:9]([CH:10]=[CH:11]1)[F:12])[F:13])[F:14].[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][C:3](=[O:4])[NH:5][C:6]1=[C:7]([C:8](=[C:9]([CH:10]=[CH:11]1)[F:12])[F:13])[F:14])[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!C8H7F3N2O/c9-4-1-2-5(8(11)7(4)10)13-6(14)3-12/h1-2H,3,12H2,(H,13,14)<>C18H19F3N2O3/c1-5-26-18(25)15-9(2)10(3)23(11(15)4)8-14(24)22-13-7-6-12(19)16(20)17(13)21/h6-7H,5,8H2,1-4H3,(H,22,24)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QHHISXJXWLNFGV-UHFFFAOYSA-N--WPGHKSPBYWATLG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AOILHVPKHO-WPGHKSPBYW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LDBWLSDSXXXNOIOYH-NUHFFFADPSCTJSA"
|
"491B4B08EFC2D11C"
|
"NCC(=O)NC1=C(C(=C(C=C1)F)F)F"
|
ENAMINE2019Q4
|
"EN300-09222"
|
"InChI=1S/C8H7F3N2O/c9-4-1-2-5(8(11)7(4)10)13-6(14)3-12/h1-2H,3,12H2,(H,13,14)"
|
"InChIKey=QHHISXJXWLNFGV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09222"
|
"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
| 475
|
"C3AEF2F37280424D_D680FE87CCFB0DA7_1031_UN"
|
"C3AEF2F37280424D"
|
"[N]2(CC(=O)NC1=C(C(=C(C=C1)F)F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H19F3N2O3"
| 380.3659
| 6
| 1
| 6
| 60.33
| 0.3684
| 564.318
| 0.7551
| 0.5
|
0 0
| 7
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H19F3N2O3/c1-3-27-19(26)16-10(2)24(14-6-4-5-11(14)16)9-15(25)23-13-8-7-12(20)17(21)18(13)22/h7-8H,3-6,9H2,1-2H3,(H,23,25)"
|
"InChIKey=BSXMJQWTDSQAFC-UHFFFAOYSA-N"
|
"C3AEF2F37280424D"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.045
| 2.992
| 58
|
"ester 35 aniline_acyl_ewd 10 unfavorable_heavy_atom_count 13.3333"
|
"A3BA36C253F71278"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][C:6]1=[C:7]([C:8](=[C:9]([CH:10]=[CH:11]1)[F:12])[F:13])[F:14].[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][C:3](=[O:4])[NH:5][C:6]1=[C:7]([C:8](=[C:9]([CH:10]=[CH:11]1)[F:12])[F:13])[F:14])[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!C8H7F3N2O/c9-4-1-2-5(8(11)7(4)10)13-6(14)3-12/h1-2H,3,12H2,(H,13,14)<>C19H19F3N2O3/c1-3-27-19(26)16-10(2)24(14-6-4-5-11(14)16)9-15(25)23-13-8-7-12(20)17(21)18(13)22/h7-8H,3-6,9H2,1-2H3,(H,23,25)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QHHISXJXWLNFGV-UHFFFAOYSA-N--BSXMJQWTDSQAFC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PFHPOENFRI-BSXMJQWTDS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WPTRJKBLVZRITFCIV-NUHFFFADPSCTJSA"
|
"491B4B08EFC2D11C"
|
"NCC(=O)NC1=C(C(=C(C=C1)F)F)F"
|
ENAMINE2019Q4
|
"EN300-09222"
|
"InChI=1S/C8H7F3N2O/c9-4-1-2-5(8(11)7(4)10)13-6(14)3-12/h1-2H,3,12H2,(H,13,14)"
|
"InChIKey=QHHISXJXWLNFGV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-09222"
|
"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
| 476
|
"A5F810B25FD258A4_A8F4CDBF7890A4D0_1031_UN"
|
"A5F810B25FD258A4"
|
"[N]4(C1=NC(=CS1)C3=CC2=C(C=CC(=C2)Br)OC3=O)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C22H19BrN2O4S"
| 487.3671
| 5
| 0
| 6
| 98.66
| 0.2273
| 719.2511
| 0.3597
| 0.3333
|
1 0
| 6
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H19BrN2O4S/c1-5-28-21(27)19-11(2)12(3)25(13(19)4)22-24-17(10-30-22)16-9-14-8-15(23)6-7-18(14)29-20(16)26/h6-10H,5H2,1-4H3"
|
"InChIKey=UQGRVJPYECFVQH-UHFFFAOYSA-N"
|
"A5F810B25FD258A4"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.886
| null | 152
|
"ester 35 unfavorable_heavy_atom_count 33.3333 bromine 34 coumarin 50"
|
"C609D9B78E682B30"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][C:13](=[CH:14]2)[Br:15])[O:16][C:17]3=[O:18].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][C:13](=[CH:14]2)[Br:15])[O:16][C:17]3=[O:18])[C:34](=[C:32]([C:31](=[C:37]4[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C12H7BrN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)<>C22H19BrN2O4S/c1-5-28-21(27)19-11(2)12(3)25(13(19)4)22-24-17(10-30-22)16-9-14-8-15(23)6-7-18(14)29-20(16)26/h6-10H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KPMHOWJAGZRYJM-UHFFFAOYSA-N--UQGRVJPYECFVQH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JEIIQMNLOL-UQGRVJPYEC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NNCSQEAAWLVMFRMZU-NUHFFFADPSCTJSA"
|
"713B38F2A1D18BF7"
|
"NC1=NC(=CS1)C3=CC2=C(C=CC(=C2)Br)OC3=O"
|
ENAMINE2019Q4
|
"EN300-02950"
|
"InChI=1S/C12H7BrN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)"
|
"InChIKey=KPMHOWJAGZRYJM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02950"
|
"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
| 477
|
"CC18F0D47848AB5E_EEA08D7D82E8574C_1031_UN"
|
"CC18F0D47848AB5E"
|
"[N]4(C1=NC(=CS1)C3=CC2=C(C=CC(=C2)Br)OC3=O)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C23H19BrN2O4S"
| 499.3781
| 5
| 0
| 6
| 98.66
| 0.2609
| 763.8585
| 0.3555
| 0.3333
|
1 0
| 6
| 31
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C23H19BrN2O4S/c1-3-29-22(28)20-12(2)26(18-6-4-5-15(18)20)23-25-17(11-31-23)16-10-13-9-14(24)7-8-19(13)30-21(16)27/h7-11H,3-6H2,1-2H3"
|
"InChIKey=SHIYJMXCDHVAPJ-UHFFFAOYSA-N"
|
"CC18F0D47848AB5E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.694
| null | 159
|
"ester 35 unfavorable_heavy_atom_count 40 bromine 34 coumarin 50"
|
"ED22D9AAE4F203E2"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][C:13](=[CH:14]2)[Br:15])[O:16][C:17]3=[O:18].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]4[CH2:33][CH2:34][CH2:35][C:36]4=O)[C:38]([CH3:40])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]3=[CH:8][C:9]2=[C:10]([CH:11]=[CH:12][C:13](=[CH:14]2)[Br:15])[O:16][C:17]3=[O:18])[C:36]5=[C:32]([C:31](=[C:38]4[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H7BrN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)<>C23H19BrN2O4S/c1-3-29-22(28)20-12(2)26(18-6-4-5-15(18)20)23-25-17(11-31-23)16-10-13-9-14(24)7-8-19(13)30-21(16)27/h7-11H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KPMHOWJAGZRYJM-UHFFFAOYSA-N--SHIYJMXCDHVAPJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JNZRBSSHTD-SHIYJMXCDH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NNGPHZHEAYFJMRCET-NUHFFFADPSCTJSA"
|
"713B38F2A1D18BF7"
|
"NC1=NC(=CS1)C3=CC2=C(C=CC(=C2)Br)OC3=O"
|
ENAMINE2019Q4
|
"EN300-02950"
|
"InChI=1S/C12H7BrN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)"
|
"InChIKey=KPMHOWJAGZRYJM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02950"
|
"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
| 478
|
"49E90EE78A197793_814ED2D5D20E998A_1031_UN"
|
"49E90EE78A197793"
|
"CC1=CC(=C(C)[N]1C)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H25N3O2S"
| 371.4964
| 5
| 0
| 4
| 77.29
| 0.4
| 519.2848
| 0.6465
| 0
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H25N3O2S/c1-8-25-19(24)18-12(3)13(4)23(15(18)6)20-21-17(10-26-20)16-9-11(2)22(7)14(16)5/h9-10H,8H2,1-7H3"
|
"InChIKey=FWKIWHHFVKJHFL-UHFFFAOYSA-N"
|
"49E90EE78A197793"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.909
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"25399E358C78ED5B"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[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][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:36](=[C:34]([C:33](=[C:39]3[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25N3O2S/c1-8-25-19(24)18-12(3)13(4)23(15(18)6)20-21-17(10-26-20)16-9-11(2)22(7)14(16)5/h9-10H,8H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HYEVYINJVDHXMC-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--FWKIWHHFVKJHFL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XILHYIDTXD-FWKIWHHFVK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IGWRCUNULAMIGNKFW-NUHFFFADPSCTJSA"
|
"588127980B4FB6AD"
|
"CC1=CC(=C(C)[N]1C)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-10930"
|
"InChI=1S/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)"
|
"InChIKey=HYEVYINJVDHXMC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10930"
|
"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
| 479
|
"3621C38C5DC5441D_C71A921728766A16_1031_UN"
|
"3621C38C5DC5441D"
|
"CC1=CC(=C(C)[N]1C)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H25N3O2S"
| 383.5074
| 5
| 0
| 4
| 77.29
| 0.4286
| 561.5448
| 0.6377
| 0
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H25N3O2S/c1-6-26-20(25)19-14(4)24(18-9-7-8-15(18)19)21-22-17(11-27-21)16-10-12(2)23(5)13(16)3/h10-11H,6-9H2,1-5H3"
|
"InChIKey=MMVAIVQEDYEKIS-UHFFFAOYSA-N"
|
"3621C38C5DC5441D"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.717
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"56B22A1F27F9C459"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[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][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:38]4=[C:34]([C:33](=[C:40]3[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25N3O2S/c1-6-26-20(25)19-14(4)24(18-9-7-8-15(18)19)21-22-17(11-27-21)16-10-12(2)23(5)13(16)3/h10-11H,6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HYEVYINJVDHXMC-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--MMVAIVQEDYEKIS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WAAZSRLPNY-MMVAIVQEDY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VAXYPDWOBBRMOJYMZ-NUHFFFADPSCTJSA"
|
"588127980B4FB6AD"
|
"CC1=CC(=C(C)[N]1C)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-10930"
|
"InChI=1S/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)"
|
"InChIKey=HYEVYINJVDHXMC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-10930"
|
"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
| 480
|
"6D78F6EFFB6867B8_1CF3AE5528478275_1031_UN"
|
"6D78F6EFFB6867B8"
|
"CC1=CC(=C(C)[N]1C2=CC3=C(C=C2)OCO3)C4=CSC(=N4)[N]5C(=C(C(=C5C)C(OCC)=O)C)C"
|
"C26H27N3O4S"
| 477.577
| 6
| 0
| 6
| 95.75
| 0.3077
| 742.8343
| 0.4036
| 0.25
|
1 0
| 6
| 34
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H27N3O4S/c1-7-31-25(30)24-15(3)16(4)29(18(24)6)26-27-21(12-34-26)20-10-14(2)28(17(20)5)19-8-9-22-23(11-19)33-13-32-22/h8-12H,7,13H2,1-6H3"
|
"InChIKey=AJKQZEMKVMXZJB-UHFFFAOYSA-N"
|
"6D78F6EFFB6867B8"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.232
| null | 95
|
"ester 35 unfavorable_heavy_atom_count 60"
|
"8C048715BD2E9A0B"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][O:16]3)[C:17]4=[CH:18][S:19][C:20](=[N:21]4)[NH2:22].[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]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][O:16]3)[C:17]4=[CH:18][S:19][C:20](=[N:21]4)[N:22]5[C:46](=[C:44]([C:43](=[C:49]5[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 {{20 {}}} {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!C16H15N3O2S/c1-9-5-12(13-7-22-16(17)18-13)10(2)19(9)11-3-4-14-15(6-11)21-8-20-14/h3-7H,8H2,1-2H3,(H2,17,18)<>C26H27N3O4S/c1-7-31-25(30)24-15(3)16(4)29(18(24)6)26-27-21(12-34-26)20-10-14(2)28(17(20)5)19-8-9-22-23(11-19)33-13-32-22/h8-12H,7,13H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QJQSPEAMESLGCY-UHFFFAOYSA-N--AJKQZEMKVMXZJB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UPQXVDLWDX-AJKQZEMKVM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OOISQTCQFAKMOBZSN-NUHFFFADPSCTJSA"
|
"C53C5B18F106AD52"
|
"CC1=CC(=C(C)[N]1C2=CC3=C(C=C2)OCO3)C4=CSC(=N4)N"
|
ENAMINE2019Q4
|
"EN300-07699"
|
"InChI=1S/C16H15N3O2S/c1-9-5-12(13-7-22-16(17)18-13)10(2)19(9)11-3-4-14-15(6-11)21-8-20-14/h3-7H,8H2,1-2H3,(H2,17,18)"
|
"InChIKey=QJQSPEAMESLGCY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07699"
|
"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
| 481
|
"6E2F36D04F232E07_5AA7EE97D23F71E9_1031_UN"
|
"6E2F36D04F232E07"
|
"CC1=CC(=C(C)[N]1C2=CC3=C(C=C2)OCO3)C4=CSC(=N4)[N]5C6=C(C(=C5C)C(OCC)=O)CCC6"
|
"C27H27N3O4S"
| 489.588
| 6
| 0
| 6
| 95.75
| 0.3333
| 787.5253
| 0.4003
| 0.25
|
1 0
| 6
| 35
|
"0 0 0 0 0 0"
| 4
| 6
| 6
| 4
| 2
|
"InChI=1S/C27H27N3O4S/c1-5-32-26(31)25-17(4)30(22-8-6-7-19(22)25)27-28-21(13-35-27)20-11-15(2)29(16(20)3)18-9-10-23-24(12-18)34-14-33-23/h9-13H,5-8,14H2,1-4H3"
|
"InChIKey=AYGUNOYULADTMJ-UHFFFAOYSA-N"
|
"6E2F36D04F232E07"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.04
| null | 102
|
"ester 35 unfavorable_heavy_atom_count 66.6667"
|
"0DF3066E98F25BCF"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][C:10]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][O:16]3)[C:17]4=[CH:18][S:19][C:20](=[N:21]4)[NH2:22].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]5[CH2:45][CH2:46][CH2:47][C:48]5=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]3=[C:11]([CH:12]=[CH:13]2)[O:14][CH2:15][O:16]3)[C:17]4=[CH:18][S:19][C:20](=[N:21]4)[N:22]5[C:48]6=[C:44]([C:43](=[C:50]5[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]6"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{20 {}}} {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!C16H15N3O2S/c1-9-5-12(13-7-22-16(17)18-13)10(2)19(9)11-3-4-14-15(6-11)21-8-20-14/h3-7H,8H2,1-2H3,(H2,17,18)<>C27H27N3O4S/c1-5-32-26(31)25-17(4)30(22-8-6-7-19(22)25)27-28-21(13-35-27)20-11-15(2)29(16(20)3)18-9-10-23-24(12-18)34-14-33-23/h9-13H,5-8,14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QJQSPEAMESLGCY-UHFFFAOYSA-N--AYGUNOYULADTMJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JSYMCEMSIY-AYGUNOYULA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QOCDUQNNLGDJAPQTC-NUHFFFADPSCTJSA"
|
"C53C5B18F106AD52"
|
"CC1=CC(=C(C)[N]1C2=CC3=C(C=C2)OCO3)C4=CSC(=N4)N"
|
ENAMINE2019Q4
|
"EN300-07699"
|
"InChI=1S/C16H15N3O2S/c1-9-5-12(13-7-22-16(17)18-13)10(2)19(9)11-3-4-14-15(6-11)21-8-20-14/h3-7H,8H2,1-2H3,(H2,17,18)"
|
"InChIKey=QJQSPEAMESLGCY-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07699"
|
"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
| 482
|
"34421B31A25A8F29_FA21DDB06BB43AF4_1031_UN"
|
"34421B31A25A8F29"
|
"[N]2(C1=NN=C(C=C1)Cl)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C14H16ClN3O2"
| 293.7523
| 4
| 0
| 4
| 57.01
| 0.3571
| 355.3107
| 0.8546
| 0
|
2 0
| 4
| 20
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C14H16ClN3O2/c1-5-20-14(19)13-8(2)9(3)18(10(13)4)12-7-6-11(15)16-17-12/h6-7H,5H2,1-4H3"
|
"InChIKey=RLSMRKXOQWVQOM-UHFFFAOYSA-N"
|
"34421B31A25A8F29"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 2.939
| 2.569
| 105
|
"plus 50 halo_phthalazine 20 ester 35"
|
"254BD7A65E02494D"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([CH:6]=[CH:7]1)[Cl:8].[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]([CH3:20])[C:21]([CH3:23])=O)[C:24]([CH3:26])=O>>[N:1]2([C:2]1=[N:3][N:4]=[C:5]([CH:6]=[CH:7]1)[Cl:8])[C:21](=[C:19]([C:18](=[C:24]2[CH3:26])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH3:20])[CH3:23]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)<>C14H16ClN3O2/c1-5-20-14(19)13-8(2)9(3)18(10(13)4)12-7-6-11(15)16-17-12/h6-7H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DTXVKPOKPFWSFF-UHFFFAOYSA-N--RLSMRKXOQWVQOM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SGENHDILSA-RLSMRKXOQW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PRTZWHSKXDRVJAWBM-NUHFFFADPSCTJSA"
|
"23EE28FDB2F515D3"
|
"NC1=NN=C(C=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-66006"
|
"InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)"
|
"InChIKey=DTXVKPOKPFWSFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-66006"
|
"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
| 483
|
"914820BFAE4A8F4B_BC759D7291CCC968_1031_UN"
|
"914820BFAE4A8F4B"
|
"[N]2(C1=NN=C(C=C1)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C15H16ClN3O2"
| 305.7633
| 4
| 0
| 4
| 57.01
| 0.4
| 395.115
| 0.8563
| 0
|
2 0
| 4
| 21
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C15H16ClN3O2/c1-3-21-15(20)14-9(2)19(11-6-4-5-10(11)14)13-8-7-12(16)17-18-13/h7-8H,3-6H2,1-2H3"
|
"InChIKey=GJIGBTPEIPLOIS-UHFFFAOYSA-N"
|
"914820BFAE4A8F4B"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 2.747
| 2.609
| 105
|
"plus 50 halo_phthalazine 20 ester 35"
|
"3DCBB81B9AB3AFFE"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([CH:6]=[CH:7]1)[Cl:8].[CH3:13][CH2:14][O:15][C:16](=[O:17])[CH:18]([CH:19]2[CH2:20][CH2:21][CH2:22][C:23]2=O)[C:25]([CH3:27])=O>>[N:1]2([C:2]1=[N:3][N:4]=[C:5]([CH:6]=[CH:7]1)[Cl:8])[C:23]3=[C:19]([C:18](=[C:25]2[CH3:27])[C:16]([O:15][CH2:14][CH3:13])=[O:17])[CH2:20][CH2:21][CH2:22]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!C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)<>C15H16ClN3O2/c1-3-21-15(20)14-9(2)19(11-6-4-5-10(11)14)13-8-7-12(16)17-18-13/h7-8H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DTXVKPOKPFWSFF-UHFFFAOYSA-N--GJIGBTPEIPLOIS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IYBIKBBPVB-GJIGBTPEIP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CDIZGYIWMLWQBOOAK-NUHFFFADPSCTJSA"
|
"23EE28FDB2F515D3"
|
"NC1=NN=C(C=C1)Cl"
|
ENAMINE2019Q4
|
"EN300-66006"
|
"InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)"
|
"InChIKey=DTXVKPOKPFWSFF-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-66006"
|
"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
| 484
|
"F7B85B0E376F39DB_94ED0DBF8A187DAB_1031_UN"
|
"F7B85B0E376F39DB"
|
"CC1=CC(=C(C)[N]1CC2=CC=CC=C2)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C26H29N3O2S"
| 447.594
| 7
| 0
| 4
| 77.29
| 0.3077
| 642.5615
| 0.396
| 0.25
|
1 0
| 4
| 32
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C26H29N3O2S/c1-7-31-25(30)24-17(3)18(4)29(20(24)6)26-27-23(15-32-26)22-13-16(2)28(19(22)5)14-21-11-9-8-10-12-21/h8-13,15H,7,14H2,1-6H3"
|
"InChIKey=JXVBIRMTBWLGSJ-UHFFFAOYSA-N"
|
"F7B85B0E376F39DB"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.619
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 46.6667"
|
"F73B7747C98C1C3A"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[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=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[N:20]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 {{18 {}}} {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!C16H17N3S/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,17,18)<>C26H29N3O2S/c1-7-31-25(30)24-17(3)18(4)29(20(24)6)26-27-23(15-32-26)22-13-16(2)28(19(22)5)14-21-11-9-8-10-12-21/h8-13,15H,7,14H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QOBHSCNDKUQIAL-UHFFFAOYSA-N--JXVBIRMTBWLGSJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SGPAMEZKDD-JXVBIRMTBW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BRCMKDPKLQPXENMTC-NUHFFFADPSCTJSA"
|
"4D22F8F25359528C"
|
"CC1=CC(=C(C)[N]1CC2=CC=CC=C2)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07700"
|
"InChI=1S/C16H17N3S/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,17,18)"
|
"InChIKey=QOBHSCNDKUQIAL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07700"
|
"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
| 485
|
"C2D45A842B759A04_D2B94D7D70608E37_1031_UN"
|
"C2D45A842B759A04"
|
"CC1=CC(=C(C)[N]1CC2=CC=CC=C2)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C27H29N3O2S"
| 459.605
| 7
| 0
| 4
| 77.29
| 0.3333
| 686.2776
| 0.394
| 0.25
|
1 0
| 4
| 33
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C27H29N3O2S/c1-5-32-26(31)25-19(4)30(24-13-9-12-21(24)25)27-28-23(16-33-27)22-14-17(2)29(18(22)3)15-20-10-7-6-8-11-20/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3"
|
"InChIKey=OTGIRXIWWMHJPB-UHFFFAOYSA-N"
|
"C2D45A842B759A04"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.427
| null | 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"AE23F0EA4D17747F"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[CH2:8][C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[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=[CH:10][CH:11]=[CH:12][CH:13]=[CH:14]2)[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[N:20]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 {{18 {}}} {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!C16H17N3S/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,17,18)<>C27H29N3O2S/c1-5-32-26(31)25-19(4)30(24-13-9-12-21(24)25)27-28-23(16-33-27)22-14-17(2)29(18(22)3)15-20-10-7-6-8-11-20/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QOBHSCNDKUQIAL-UHFFFAOYSA-N--OTGIRXIWWMHJPB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ZAXVFMCBHF-OTGIRXIWWM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GGBKWHKNHGXUREVPV-NUHFFFADPSCTJSA"
|
"4D22F8F25359528C"
|
"CC1=CC(=C(C)[N]1CC2=CC=CC=C2)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-07700"
|
"InChI=1S/C16H17N3S/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,17,18)"
|
"InChIKey=QOBHSCNDKUQIAL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-07700"
|
"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
| 486
|
"052A3EA48D76294F_C0F5DF20DDBB0B06_1031_UN"
|
"052A3EA48D76294F"
|
"COC1=C(C=CC=C1)OCC[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H25NO4"
| 331.4108
| 8
| 0
| 4
| 49.69
| 0.4211
| 402.828
| 0.7313
| 0.5
|
0 0
| 4
| 24
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H25NO4/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-12-24-17-10-8-7-9-16(17)22-5/h7-10H,6,11-12H2,1-5H3"
|
"InChIKey=XFHKZPZRZMXRSG-UHFFFAOYSA-N"
|
"052A3EA48D76294F"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.39
| 3.34
| 35
|
"ester 35"
|
"954344D38EAEB330"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][NH2:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][N:12]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
| 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!C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3<>C19H25NO4/c1-6-23-19(21)18-13(2)14(3)20(15(18)4)11-12-24-17-10-8-7-9-16(17)22-5/h7-10H,6,11-12H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CKJRKLKVCHMWLV-UHFFFAOYSA-N--XFHKZPZRZMXRSG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RNRCGGSLCP-XFHKZPZRZM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UWNCWTHOTRJYLANWD-NUHFFFADPSCTJSA"
|
"193A2A6D04FA2421"
|
"COC1=C(C=CC=C1)OCCN"
|
ENAMINE2019Q4
|
"EN300-08577"
|
"InChI=1S/C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3"
|
"InChIKey=CKJRKLKVCHMWLV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08577"
|
"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
| 487
|
"00399FE67CDAFEB6_86A19FE227C3F89A_1031_UN"
|
"00399FE67CDAFEB6"
|
"COC1=C(C=CC=C1)OCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H25NO4"
| 343.4218
| 8
| 0
| 4
| 49.69
| 0.45
| 443.4121
| 0.7257
| 0.5
|
0 0
| 4
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4/c1-4-24-20(22)19-14(2)21(16-9-7-8-15(16)19)12-13-25-18-11-6-5-10-17(18)23-3/h5-6,10-11H,4,7-9,12-13H2,1-3H3"
|
"InChIKey=BAHXOAUMZRMRMX-UHFFFAOYSA-N"
|
"00399FE67CDAFEB6"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.198
| 3.38
| 35
|
"ester 35"
|
"0DA5405DBCEC0BEF"
|
"[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][NH2:12].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]2[CH2:33][CH2:34][CH2:35][C:36]2=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[O:9][CH2:10][CH2:11][N:12]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
| 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!C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3<>C20H25NO4/c1-4-24-20(22)19-14(2)21(16-9-7-8-15(16)19)12-13-25-18-11-6-5-10-17(18)23-3/h5-6,10-11H,4,7-9,12-13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CKJRKLKVCHMWLV-UHFFFAOYSA-N--BAHXOAUMZRMRMX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PTAZMQFZWV-BAHXOAUMZR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OQVIGLAULANFAQHJS-NUHFFFADPSCTJSA"
|
"193A2A6D04FA2421"
|
"COC1=C(C=CC=C1)OCCN"
|
ENAMINE2019Q4
|
"EN300-08577"
|
"InChI=1S/C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3"
|
"InChIKey=CKJRKLKVCHMWLV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08577"
|
"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
| 488
|
"41D7AC294905C7C4_53273385FB39392A_1031_UN"
|
"41D7AC294905C7C4"
|
"CC1=CC(=C(C)[N]1C2=CC=C(C=C2)F)C3=CSC(=N3)[N]4C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C25H26FN3O2S"
| 451.5577
| 6
| 0
| 5
| 77.29
| 0.28
| 661.0983
| 0.4092
| 0.25
|
1 0
| 5
| 32
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C25H26FN3O2S/c1-7-31-24(30)23-15(3)16(4)29(18(23)6)25-27-22(13-32-25)21-12-14(2)28(17(21)5)20-10-8-19(26)9-11-20/h8-13H,7H2,1-6H3"
|
"InChIKey=PFSJJQHDYQDHES-UHFFFAOYSA-N"
|
"41D7AC294905C7C4"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.636
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 46.6667"
|
"A110D7AED2656D44"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[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]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[N:20]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 {{18 {}}} {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!C15H14FN3S/c1-9-7-13(14-8-20-15(17)18-14)10(2)19(9)12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H2,17,18)<>C25H26FN3O2S/c1-7-31-24(30)23-15(3)16(4)29(18(23)6)25-27-22(13-32-25)21-12-14(2)28(17(21)5)20-10-8-19(26)9-11-20/h8-13H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FWULYMDBWAYWSX-UHFFFAOYSA-N--PFSJJQHDYQDHES-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KSCIYYYOIX-PFSJJQHDYQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BGXGAEFSTOFUEMXZQ-NUHFFFADPSCTJSA"
|
"8AE8C6C82278160D"
|
"CC1=CC(=C(C)[N]1C2=CC=C(C=C2)F)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-08650"
|
"InChI=1S/C15H14FN3S/c1-9-7-13(14-8-20-15(17)18-14)10(2)19(9)12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H2,17,18)"
|
"InChIKey=FWULYMDBWAYWSX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08650"
|
"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
| 489
|
"3FBE2B1B2C27B659_157373470141CAB6_1031_UN"
|
"3FBE2B1B2C27B659"
|
"CC1=CC(=C(C)[N]1C2=CC=C(C=C2)F)C3=CSC(=N3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C26H26FN3O2S"
| 463.5687
| 6
| 0
| 5
| 77.29
| 0.3077
| 705.0245
| 0.4072
| 0.25
|
1 0
| 5
| 33
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H26FN3O2S/c1-5-32-25(31)24-17(4)30(23-8-6-7-20(23)24)26-28-22(14-33-26)21-13-15(2)29(16(21)3)19-11-9-18(27)10-12-19/h9-14H,5-8H2,1-4H3"
|
"InChIKey=IMNDNSUJYXXYLP-UHFFFAOYSA-N"
|
"3FBE2B1B2C27B659"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.444
| null | 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"D41E4AE2B21D4C0A"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([CH3:6])[N:7]1[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[NH2:20].[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]=[C:11]([CH:12]=[CH:13]2)[F:14])[C:15]3=[CH:16][S:17][C:18](=[N:19]3)[N:20]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 {{18 {}}} {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!C15H14FN3S/c1-9-7-13(14-8-20-15(17)18-14)10(2)19(9)12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H2,17,18)<>C26H26FN3O2S/c1-5-32-25(31)24-17(4)30(23-8-6-7-20(23)24)26-28-22(14-33-26)21-13-15(2)29(16(21)3)19-11-9-18(27)10-12-19/h9-14H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FWULYMDBWAYWSX-UHFFFAOYSA-N--IMNDNSUJYXXYLP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QAFGRRFIID-IMNDNSUJYX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZFANVUPZHNNKETJUO-NUHFFFADPSCTJSA"
|
"8AE8C6C82278160D"
|
"CC1=CC(=C(C)[N]1C2=CC=C(C=C2)F)C3=CSC(=N3)N"
|
ENAMINE2019Q4
|
"EN300-08650"
|
"InChI=1S/C15H14FN3S/c1-9-7-13(14-8-20-15(17)18-14)10(2)19(9)12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H2,17,18)"
|
"InChIKey=FWULYMDBWAYWSX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08650"
|
"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
| 490
|
"BFF0C93B849ED295_F8A4722154C1B6B7_1031_UN"
|
"BFF0C93B849ED295"
|
"[N]2(C1=NN=C([NH]1)C(F)(F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C13H15F3N4O2"
| 316.2823
| 4
| 1
| 7
| 72.8
| 0.4615
| 420.5796
| 0.919
| 0
|
2 0
| 8
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C13H15F3N4O2/c1-5-22-10(21)9-6(2)7(3)20(8(9)4)12-17-11(18-19-12)13(14,15)16/h5H2,1-4H3,(H,17,18,19)"
|
"InChIKey=BTQQNLDBAKADRC-UHFFFAOYSA-N"
|
"BFF0C93B849ED295"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 4.036
| 3.392
| 85
|
"plus 50 ester 35"
|
"0E8BC0ACBBF8273A"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([NH:6]1)[C:8]([F:9])([F:10])[F:11].[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=[N:3][N:4]=[C:5]([NH:6]1)[C:8]([F:9])([F:10])[F:11])[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!C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)<>C13H15F3N4O2/c1-5-22-10(21)9-6(2)7(3)20(8(9)4)12-17-11(18-19-12)13(14,15)16/h5H2,1-4H3,(H,17,18,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NQNDCVURMZJFNR-UHFFFAOYSA-N--BTQQNLDBAKADRC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WOWDZCDDDD-BTQQNLDBAK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IBKIROOENDTVJHUUM-NUHFFFADPSCTJSA"
|
"216B876C8D809990"
|
"NC1=NN=C([NH]1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-02499"
|
"InChI=1S/C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)"
|
"InChIKey=NQNDCVURMZJFNR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02499"
|
"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
| 491
|
"8A4C7AE64A196F98_BEF032E3AEB9452B_1031_UN"
|
"8A4C7AE64A196F98"
|
"[N]2(C1=NN=C([NH]1)C(F)(F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C14H15F3N4O2"
| 328.2933
| 4
| 1
| 7
| 72.8
| 0.5
| 461.7936
| 0.9187
| 0
|
2 0
| 8
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C14H15F3N4O2/c1-3-23-11(22)10-7(2)21(9-6-4-5-8(9)10)13-18-12(19-20-13)14(15,16)17/h3-6H2,1-2H3,(H,18,19,20)"
|
"InChIKey=PYDBJLYAUFEVNQ-UHFFFAOYSA-N"
|
"8A4C7AE64A196F98"
| 0
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 3.844
| 3.432
| 85
|
"plus 50 ester 35"
|
"54D18E5E75173434"
|
"[NH2:1][C:2]1=[N:3][N:4]=[C:5]([NH:6]1)[C:8]([F:9])([F:10])[F:11].[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=[N:3][N:4]=[C:5]([NH:6]1)[C:8]([F:9])([F:10])[F:11])[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!C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)<>C14H15F3N4O2/c1-3-23-11(22)10-7(2)21(9-6-4-5-8(9)10)13-18-12(19-20-13)14(15,16)17/h3-6H2,1-2H3,(H,18,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NQNDCVURMZJFNR-UHFFFAOYSA-N--PYDBJLYAUFEVNQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DZAVDEWEZP-PYDBJLYAUF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZPPMNOOQLDLDBLMDA-NUHFFFADPSCTJSA"
|
"216B876C8D809990"
|
"NC1=NN=C([NH]1)C(F)(F)F"
|
ENAMINE2019Q4
|
"EN300-02499"
|
"InChI=1S/C3H3F3N4/c4-3(5,6)1-8-2(7)10-9-1/h(H3,7,8,9,10)"
|
"InChIKey=NQNDCVURMZJFNR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02499"
|
"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
| 492
|
"376B57957C31610F_2893748237FA02EF_1031_UN"
|
"376B57957C31610F"
|
"[N]3(CC(O)C1=CC2=C(C=C1)C=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C22H25NO3"
| 351.4444
| 6
| 1
| 3
| 51.46
| 0.3182
| 482.0078
| 0.752
| 0.6667
|
0 0
| 3
| 26
|
"1 0 1 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H25NO3/c1-5-26-22(25)21-14(2)15(3)23(16(21)4)13-20(24)19-11-10-17-8-6-7-9-18(17)12-19/h6-12,20,24H,5,13H2,1-4H3"
|
"InChIKey=PZGLNGKETGNEMD-UHFFFAOYSA-N"
|
"376B57957C31610F"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.386
| 4.16
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"8C8BB7519F3181E2"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][C:7]2=[C:8]([CH:9]=[CH:10]1)[CH:11]=[CH:12][CH:13]=[CH: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>>[N:1]3([CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][C:7]2=[C:8]([CH:9]=[CH:10]1)[CH:11]=[CH:12][CH:13]=[CH:14]2)[C:36](=[C:34]([C:33](=[C:39]3[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2<>C22H25NO3/c1-5-26-22(25)21-14(2)15(3)23(16(21)4)13-20(24)19-11-10-17-8-6-7-9-18(17)12-19/h6-12,20,24H,5,13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-PGJHAXAIVJIVSM-UHFFFAOYSA-N--PZGLNGKETGNEMD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BRLFKZKHAA-PZGLNGKETG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CVZCJHVFAPEJGYMZI-NUHFFFADPSCTJSA"
|
"F15C81CFEEBB2DC8"
|
"NCC(O)C1=CC2=C(C=C1)C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-73440"
|
"InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2"
|
"InChIKey=PGJHAXAIVJIVSM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-73440"
|
"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
| 493
|
"D166B35FBBD4D9A1_6EC73440CD82F173_1031_UN"
|
"D166B35FBBD4D9A1"
|
"[N]3(CC(O)C1=CC2=C(C=C1)C=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C23H25NO3"
| 363.4554
| 6
| 1
| 3
| 51.46
| 0.3478
| 523.7529
| 0.7473
| 0.6667
|
0 0
| 3
| 27
|
"1 0 1 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H25NO3/c1-3-27-23(26)22-15(2)24(20-10-6-9-19(20)22)14-21(25)18-12-11-16-7-4-5-8-17(16)13-18/h4-5,7-8,11-13,21,25H,3,6,9-10,14H2,1-2H3"
|
"InChIKey=IXUAAWCXDCHQRT-UHFFFAOYSA-N"
|
"D166B35FBBD4D9A1"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.194
| 4.2
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"9814A5FF74568463"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][C:7]2=[C:8]([CH:9]=[CH:10]1)[CH:11]=[CH:12][CH:13]=[CH: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>>[N:1]3([CH2:2][CH:3]([OH:4])[C:5]1=[CH:6][C:7]2=[C:8]([CH:9]=[CH:10]1)[CH:11]=[CH:12][CH:13]=[CH:14]2)[C:38]4=[C:34]([C:33](=[C:40]3[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2<>C23H25NO3/c1-3-27-23(26)22-15(2)24(20-10-6-9-19(20)22)14-21(25)18-12-11-16-7-4-5-8-17(16)13-18/h4-5,7-8,11-13,21,25H,3,6,9-10,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-PGJHAXAIVJIVSM-UHFFFAOYSA-N--IXUAAWCXDCHQRT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VWINLHHGEK-IXUAAWCXDC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=APVWACZTEFLJFUIOU-NUHFFFADPSCTJSA"
|
"F15C81CFEEBB2DC8"
|
"NCC(O)C1=CC2=C(C=C1)C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-73440"
|
"InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2"
|
"InChIKey=PGJHAXAIVJIVSM-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-73440"
|
"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
| 494
|
"F49A6B0FF4C8826F_42403CD6FC02C541_1031_UN"
|
"F49A6B0FF4C8826F"
|
"[N]2(CC1=CC(=C(C=C1)F)Cl)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H19ClFNO2"
| 323.794
| 5
| 0
| 3
| 31.23
| 0.3529
| 394.8552
| 0.8083
| 0.5
|
0 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H19ClFNO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-6-7-15(19)14(18)8-13/h6-8H,5,9H2,1-4H3"
|
"InChIKey=AKJCJCPZMHIRKC-UHFFFAOYSA-N"
|
"F49A6B0FF4C8826F"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.509
| 4.319
| 35
|
"ester 35"
|
"56E9D5922B27833D"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[F:9])[Cl:10].[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([CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[F:9])[Cl:10])[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
| 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!C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2<>C17H19ClFNO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-6-7-15(19)14(18)8-13/h6-8H,5,9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LQAUXDMGRBWDIU-UHFFFAOYSA-N--AKJCJCPZMHIRKC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KTLATQPDAB-AKJCJCPZMH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NWZSQLJYMSPJGCPLW-NUHFFFADPSCTJSA"
|
"9B8FC99B2543EA66"
|
"NCC1=CC(=C(C=C1)F)Cl"
|
ENAMINE2019Q4
|
"EN300-64155"
|
"InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2"
|
"InChIKey=LQAUXDMGRBWDIU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-64155"
|
"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
| 495
|
"A5E9B37A2311A3EE_04147C14067A36DD_1031_UN"
|
"A5E9B37A2311A3EE"
|
"[N]2(CC1=CC(=C(C=C1)F)Cl)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H19ClFNO2"
| 335.805
| 5
| 0
| 3
| 31.23
| 0.3889
| 435.2446
| 0.8097
| 0.5
|
0 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H19ClFNO2/c1-3-23-18(22)17-11(2)21(16-6-4-5-13(16)17)10-12-7-8-15(20)14(19)9-12/h7-9H,3-6,10H2,1-2H3"
|
"InChIKey=BMHIIFQMMXSCSO-UHFFFAOYSA-N"
|
"A5E9B37A2311A3EE"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.317
| 4.359
| 35
|
"ester 35"
|
"9F8E35C080B2E201"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[F:9])[Cl:10].[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([CH2:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[F:9])[Cl:10])[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
| 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!C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2<>C18H19ClFNO2/c1-3-23-18(22)17-11(2)21(16-6-4-5-13(16)17)10-12-7-8-15(20)14(19)9-12/h7-9H,3-6,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LQAUXDMGRBWDIU-UHFFFAOYSA-N--BMHIIFQMMXSCSO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KCGSOFZCTW-BMHIIFQMMX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FPLZAZJPPQNREKDEK-NUHFFFADPSCTJSA"
|
"9B8FC99B2543EA66"
|
"NCC1=CC(=C(C=C1)F)Cl"
|
ENAMINE2019Q4
|
"EN300-64155"
|
"InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2"
|
"InChIKey=LQAUXDMGRBWDIU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-64155"
|
"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
| 496
|
"B64932192D782770_59532EE5707BF98C_1031_UN"
|
"B64932192D782770"
|
"[N]1(CC(O)CO)C(=C(C(=C1C)C(OCC)=O)C)C"
|
"C13H21NO4"
| 255.3132
| 6
| 2
| 4
| 71.69
| 0.6154
| 284.1648
| 0.7862
| 0
|
0 0
| 4
| 18
|
"1 0 1 0 0 0"
| 1
| 1
| 1
| 1
| 0
|
"InChI=1S/C13H21NO4/c1-5-18-13(17)12-8(2)9(3)14(10(12)4)6-11(16)7-15/h11,15-16H,5-7H2,1-4H3"
|
"InChIKey=KIFARPLYVZHYTA-UHFFFAOYSA-N"
|
"B64932192D782770"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 0.635
| 0.332
| 35
|
"ester 35"
|
"6B8295AE55176EDB"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][OH:6].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]([CH3:23])[C:24]([CH3:26])=O)[C:27]([CH3:29])=O>>[N:1]1([CH2:2][CH:3]([OH:4])[CH2:5][OH:6])[C:24](=[C:22]([C:21](=[C:27]1[CH3:29])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH3:23])[CH3:26]"
|
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!C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2<>C13H21NO4/c1-5-18-13(17)12-8(2)9(3)14(10(12)4)6-11(16)7-15/h11,15-16H,5-7H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KQIGMPWTAHJUMN-UHFFFAOYSA-N--KIFARPLYVZHYTA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DDBXHSOMHY-KIFARPLYVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ACKOTEAGHGOTHYOWU-NUHFFFADPSCTJSA"
|
"809CDBA8A93AD6AB"
|
"NCC(O)CO"
|
ENAMINE2019Q4
|
"EN300-50845"
|
"InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2"
|
"InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50845"
|
"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
| 497
|
"428E05468AAA42DA_1F076E278A030A10_1031_UN"
|
"428E05468AAA42DA"
|
"[N]1(CC(O)CO)C2=C(C(=C1C)C(OCC)=O)CCC2"
|
"C14H21NO4"
| 267.3242
| 6
| 2
| 4
| 71.69
| 0.6429
| 322.5678
| 0.791
| 0
|
0 0
| 4
| 19
|
"1 0 1 0 0 0"
| 1
| 2
| 2
| 1
| 1
|
"InChI=1S/C14H21NO4/c1-3-19-14(18)13-9(2)15(7-10(17)8-16)12-6-4-5-11(12)13/h10,16-17H,3-8H2,1-2H3"
|
"InChIKey=UEHCPAXXCNKLIS-UHFFFAOYSA-N"
|
"428E05468AAA42DA"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 0.443
| 0.372
| 35
|
"ester 35"
|
"3436C9553EAF1F49"
|
"[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][OH:6].[CH3:16][CH2:17][O:18][C:19](=[O:20])[CH:21]([CH:22]1[CH2:23][CH2:24][CH2:25][C:26]1=O)[C:28]([CH3:30])=O>>[N:1]1([CH2:2][CH:3]([OH:4])[CH2:5][OH:6])[C:26]2=[C:22]([C:21](=[C:28]1[CH3:30])[C:19]([O:18][CH2:17][CH3:16])=[O:20])[CH2:23][CH2:24][CH2:25]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!C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2<>C14H21NO4/c1-3-19-14(18)13-9(2)15(7-10(17)8-16)12-6-4-5-11(12)13/h10,16-17H,3-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KQIGMPWTAHJUMN-UHFFFAOYSA-N--UEHCPAXXCNKLIS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YQPKPNVZCH-UEHCPAXXCN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KNOHRTJWQAUEIPDZW-NUHFFFADPSCTJSA"
|
"809CDBA8A93AD6AB"
|
"NCC(O)CO"
|
ENAMINE2019Q4
|
"EN300-50845"
|
"InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2"
|
"InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50845"
|
"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
| 498
|
"D284DAB3B5C1C38A_4106F56BA23C55C4_1031_UN"
|
"D284DAB3B5C1C38A"
|
"[N]2(CC(=O)NC1CC1)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H22N2O3"
| 278.3504
| 6
| 1
| 3
| 60.33
| 0.6
| 381.3149
| 0.8571
| 0
|
0 0
| 4
| 20
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 1
| 1
|
"InChI=1S/C15H22N2O3/c1-5-20-15(19)14-9(2)10(3)17(11(14)4)8-13(18)16-12-6-7-12/h12H,5-8H2,1-4H3,(H,16,18)"
|
"InChIKey=WKQATQNHCGOQPK-UHFFFAOYSA-N"
|
"D284DAB3B5C1C38A"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.731
| 1.604
| 35
|
"ester 35"
|
"C81E8019937FA5A2"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]([CH3:26])[C:27]([CH3:29])=O)[C:30]([CH3:32])=O>>[N:1]2([CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1)[C:27](=[C:25]([C:24](=[C:30]2[CH3:32])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH3:26])[CH3:29]"
|
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!C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)<>C15H22N2O3/c1-5-20-15(19)14-9(2)10(3)17(11(14)4)8-13(18)16-12-6-7-12/h12H,5-8H2,1-4H3,(H,16,18)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-CAYSWNDCZRTXGL-UHFFFAOYSA-N--WKQATQNHCGOQPK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-IPPHTQVRGY-WKQATQNHCG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZIWJBLWUWOSUONVNP-NUHFFFADPSCTJSA"
|
"98C900267B7D7AE3"
|
"NCC(=O)NC1CC1"
|
ENAMINE2019Q4
|
"EN300-13919"
|
"InChI=1S/C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)"
|
"InChIKey=CAYSWNDCZRTXGL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13919"
|
"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
| 499
|
"E015A28FB44A3285_0752B5A95844A658_1031_UN"
|
"E015A28FB44A3285"
|
"[N]2(CC(=O)NC1CC1)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H22N2O3"
| 290.3614
| 6
| 1
| 3
| 60.33
| 0.625
| 421.7452
| 0.8605
| 0
|
0 0
| 4
| 21
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 1
| 2
|
"InChI=1S/C16H22N2O3/c1-3-21-16(20)15-10(2)18(13-6-4-5-12(13)15)9-14(19)17-11-7-8-11/h11H,3-9H2,1-2H3,(H,17,19)"
|
"InChIKey=WSDCZHUYRMINQC-UHFFFAOYSA-N"
|
"E015A28FB44A3285"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 1.539
| 1.644
| 35
|
"ester 35"
|
"8EF3E16C61A186A5"
|
"[NH2:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1.[CH3:19][CH2:20][O:21][C:22](=[O:23])[CH:24]([CH:25]2[CH2:26][CH2:27][CH2:28][C:29]2=O)[C:31]([CH3:33])=O>>[N:1]2([CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8]1)[C:29]3=[C:25]([C:24](=[C:31]2[CH3:33])[C:22]([O:21][CH2:20][CH3:19])=[O:23])[CH2:26][CH2:27][CH2:28]3"
|
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!C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)<>C16H22N2O3/c1-3-21-16(20)15-10(2)18(13-6-4-5-12(13)15)9-14(19)17-11-7-8-11/h11H,3-9H2,1-2H3,(H,17,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-CAYSWNDCZRTXGL-UHFFFAOYSA-N--WSDCZHUYRMINQC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WESLUAZXAM-WSDCZHUYRM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FLAOBZWOPMMOFGHYO-NUHFFFADPSCTJSA"
|
"98C900267B7D7AE3"
|
"NCC(=O)NC1CC1"
|
ENAMINE2019Q4
|
"EN300-13919"
|
"InChI=1S/C5H10N2O/c6-3-5(8)7-4-1-2-4/h4H,1-3,6H2,(H,7,8)"
|
"InChIKey=CAYSWNDCZRTXGL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-13919"
|
"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
| 500
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.