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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
"1573F4191DA6640F_377955079357CD22_1031_UN"
|
"1573F4191DA6640F"
|
"CC1=CC(=C(C(=C1)C)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C"
|
"C22H26N2O2S"
| 382.5196
| 5
| 0
| 4
| 72.36
| 0.3636
| 518.4422
| 0.5632
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H26N2O2S/c1-8-26-21(25)20-15(5)16(6)24(17(20)7)22-23-18(11-27-22)19-13(3)9-12(2)10-14(19)4/h9-11H,8H2,1-7H3"
|
"InChIKey=QNBQXJPYWIPWCR-UHFFFAOYSA-N"
|
"1573F4191DA6640F"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.729
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"3B3D7A6B50360A78"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[CH3:15].[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][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:38](=[C:36]([C:35](=[C:41]3[CH3:43])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH3:37])[CH3:40])[CH3:15]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C12H14N2S/c1-7-4-8(2)11(9(3)5-7)10-6-15-12(13)14-10/h4-6H,1-3H3,(H2,13,14)<>C22H26N2O2S/c1-8-26-21(25)20-15(5)16(6)24(17(20)7)22-23-18(11-27-22)19-13(3)9-12(2)10-14(19)4/h9-11H,8H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-QKYORNXSXAOYPV-UHFFFAOYSA-N--QNBQXJPYWIPWCR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MWRTWCSBIS-QNBQXJPYWI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UGFDLCLMEWKVRRBUX-NUHFFFADPSCTJSA"
|
"EEB6A04A4A16E205"
|
"CC1=CC(=C(C(=C1)C)C2=CSC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-02254"
|
"InChI=1S/C12H14N2S/c1-7-4-8(2)11(9(3)5-7)10-6-15-12(13)14-10/h4-6H,1-3H3,(H2,13,14)"
|
"InChIKey=QKYORNXSXAOYPV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02254"
|
"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
| 201
|
"4B92F6A53FB165E2_712D15C5692F3EBE_1031_UN"
|
"4B92F6A53FB165E2"
|
"CC1=CC(=C(C(=C1)C)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C"
|
"C23H26N2O2S"
| 394.5306
| 5
| 0
| 4
| 72.36
| 0.3913
| 560.8056
| 0.5635
| 0.3333
|
1 0
| 4
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H26N2O2S/c1-6-27-22(26)21-16(5)25(19-9-7-8-17(19)21)23-24-18(12-28-23)20-14(3)10-13(2)11-15(20)4/h10-12H,6-9H2,1-5H3"
|
"InChIKey=FMQPLIWMYCJETA-UHFFFAOYSA-N"
|
"4B92F6A53FB165E2"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.537
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"CC11F11E2C9BEAF4"
|
"[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[CH3:15].[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]3[CH2:37][CH2:38][CH2:39][C:40]3=O)[C:42]([CH3:44])=O>>[CH3:1][C:2]1=[CH:3][C:4](=[C:5]([C:6](=[CH:7]1)[CH3:8])[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:40]4=[C:36]([C:35](=[C:42]3[CH3:44])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH2:37][CH2:38][CH2:39]4)[CH3:15]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H14N2S/c1-7-4-8(2)11(9(3)5-7)10-6-15-12(13)14-10/h4-6H,1-3H3,(H2,13,14)<>C23H26N2O2S/c1-6-27-22(26)21-16(5)25(19-9-7-8-17(19)21)23-24-18(12-28-23)20-14(3)10-13(2)11-15(20)4/h10-12H,6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-QKYORNXSXAOYPV-UHFFFAOYSA-N--FMQPLIWMYCJETA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YHWHTMYJGQ-FMQPLIWMYC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NWOYSZWBJMSQNWYQP-NUHFFFADPSCTJSA"
|
"EEB6A04A4A16E205"
|
"CC1=CC(=C(C(=C1)C)C2=CSC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-02254"
|
"InChI=1S/C12H14N2S/c1-7-4-8(2)11(9(3)5-7)10-6-15-12(13)14-10/h4-6H,1-3H3,(H2,13,14)"
|
"InChIKey=QKYORNXSXAOYPV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02254"
|
"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
| 202
|
"8110E6020D74C176_E8C4FC1A09DF5465_1031_UN"
|
"8110E6020D74C176"
|
"COC1=CC=C(C=C1)C2=C(OC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C4=CC=C(C=C4)OC"
|
"C27H28N2O5"
| 460.5286
| 8
| 0
| 6
| 75.72
| 0.2593
| 661.4059
| 0.3891
| 0.5
|
1 0
| 6
| 34
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C27H28N2O5/c1-7-33-26(30)23-16(2)17(3)29(18(23)4)27-28-24(19-8-12-21(31-5)13-9-19)25(34-27)20-10-14-22(32-6)15-11-20/h8-15H,7H2,1-6H3"
|
"InChIKey=HNYBPNKTAGLQEK-UHFFFAOYSA-N"
|
"8110E6020D74C176"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.951
| null | 95
|
"ester 35 unfavorable_heavy_atom_count 60"
|
"D5CA603C266DAD10"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([O:11][C:12](=[N:13]2)[NH2:14])[C:15]3=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]3)[O:21][CH3:22].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([O:11][C:12](=[N:13]2)[N:14]3[C:47](=[C:45]([C:44](=[C:50]3[CH3:52])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH3:46])[CH3:49])[C:15]4=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]4)[O:21][CH3:22]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C17H16N2O3/c1-20-13-7-3-11(4-8-13)15-16(22-17(18)19-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19)<>C27H28N2O5/c1-7-33-26(30)23-16(2)17(3)29(18(23)4)27-28-24(19-8-12-21(31-5)13-9-19)25(34-27)20-10-14-22(32-6)15-11-20/h8-15H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UYQBTVPFWBONES-UHFFFAOYSA-N--HNYBPNKTAGLQEK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VZYUMZIZLS-HNYBPNKTAG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GIFGQOFAMNHKRBCJF-NUHFFFADPSCTJSA"
|
"310B0957D09E7B42"
|
"COC1=CC=C(C=C1)C2=C(OC(=N2)N)C3=CC=C(C=C3)OC"
|
ENAMINE2019Q4
|
"EN300-04233"
|
"InChI=1S/C17H16N2O3/c1-20-13-7-3-11(4-8-13)15-16(22-17(18)19-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19)"
|
"InChIKey=UYQBTVPFWBONES-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04233"
|
"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
| 203
|
"ED49D053EFDB55FE_AE90BCD8F3A7A7F9_1031_UN"
|
"ED49D053EFDB55FE"
|
"COC1=CC=C(C=C1)C2=C(OC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C5=CC=C(C=C5)OC"
|
"C28H28N2O5"
| 472.5396
| 8
| 0
| 6
| 75.72
| 0.2857
| 705.4612
| 0.3874
| 0.5
|
1 0
| 6
| 35
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C28H28N2O5/c1-5-34-27(31)24-17(2)30(23-8-6-7-22(23)24)28-29-25(18-9-13-20(32-3)14-10-18)26(35-28)19-11-15-21(33-4)16-12-19/h9-16H,5-8H2,1-4H3"
|
"InChIKey=HEZQVOYXUKXTGV-UHFFFAOYSA-N"
|
"ED49D053EFDB55FE"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.759
| null | 102
|
"ester 35 unfavorable_heavy_atom_count 66.6667"
|
"E80638FE5822180A"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([O:11][C:12](=[N:13]2)[NH2:14])[C:15]3=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]3)[O:21][CH3:22].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]4[CH2:46][CH2:47][CH2:48][C:49]4=O)[C:51]([CH3:53])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[C:10]([O:11][C:12](=[N:13]2)[N:14]3[C:49]4=[C:45]([C:44](=[C:51]3[CH3:53])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH2:46][CH2:47][CH2:48]4)[C:15]5=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]5)[O:21][CH3:22]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C17H16N2O3/c1-20-13-7-3-11(4-8-13)15-16(22-17(18)19-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19)<>C28H28N2O5/c1-5-34-27(31)24-17(2)30(23-8-6-7-22(23)24)28-29-25(18-9-13-20(32-3)14-10-18)26(35-28)19-11-15-21(33-4)16-12-19/h9-16H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UYQBTVPFWBONES-UHFFFAOYSA-N--HEZQVOYXUKXTGV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NEFCNBFVNQ-HEZQVOYXUK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FUFRXALOPKHBRSWSH-NUHFFFADPSCTJSA"
|
"310B0957D09E7B42"
|
"COC1=CC=C(C=C1)C2=C(OC(=N2)N)C3=CC=C(C=C3)OC"
|
ENAMINE2019Q4
|
"EN300-04233"
|
"InChI=1S/C17H16N2O3/c1-20-13-7-3-11(4-8-13)15-16(22-17(18)19-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19)"
|
"InChIKey=UYQBTVPFWBONES-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04233"
|
"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
| 204
|
"C7418E1D4C0B7143_A9588B3313468690_1031_UN"
|
"C7418E1D4C0B7143"
|
"[N]3(C1=CC(=NO1)C2CC2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C16H20N2O3"
| 288.3456
| 5
| 0
| 4
| 57.26
| 0.5
| 398.9833
| 0.8334
| 0
|
1 0
| 4
| 21
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H20N2O3/c1-5-20-16(19)15-9(2)10(3)18(11(15)4)14-8-13(17-21-14)12-6-7-12/h8,12H,5-7H2,1-4H3"
|
"InChIKey=XBDWWCZAOVYXGK-UHFFFAOYSA-N"
|
"C7418E1D4C0B7143"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.146
| null | 35
|
"ester 35"
|
"4FB72E1316A0C82C"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[CH:7]2[CH2:8][CH2:9]2.[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]3([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[CH:7]2[CH2:8][CH2:9]2)[C:26](=[C:24]([C:23](=[C:29]3[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2<>C16H20N2O3/c1-5-20-16(19)15-9(2)10(3)18(11(15)4)14-8-13(17-21-14)12-6-7-12/h8,12H,5-7H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HAFQCGUIQVGCKG-UHFFFAOYSA-N--XBDWWCZAOVYXGK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OLEQLLSGNQ-XBDWWCZAOV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MRISUQGAGXQRNMRZL-NUHFFFADPSCTJSA"
|
"70977E7ECA07A9B7"
|
"NC1=CC(=NO1)C2CC2"
|
ENAMINE2019Q4
|
"EN300-26941"
|
"InChI=1S/C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2"
|
"InChIKey=HAFQCGUIQVGCKG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-26941"
|
"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
| 205
|
"CBDC9B2035F680CC_EF0CCBF1E93E750C_1031_UN"
|
"CBDC9B2035F680CC"
|
"[N]3(C1=CC(=NO1)C2CC2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C17H20N2O3"
| 300.3566
| 5
| 0
| 4
| 57.26
| 0.5294
| 439.62
| 0.8369
| 0
|
1 0
| 4
| 22
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C17H20N2O3/c1-3-21-17(20)16-10(2)19(14-6-4-5-12(14)16)15-9-13(18-22-15)11-7-8-11/h9,11H,3-8H2,1-2H3"
|
"InChIKey=IINRXSXUGBWUNQ-UHFFFAOYSA-N"
|
"CBDC9B2035F680CC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.954
| null | 35
|
"ester 35"
|
"F16BFB6305A6E92B"
|
"[NH2:1][C:2]1=[CH:3][C:4](=[N:5][O:6]1)[CH:7]2[CH2:8][CH2:9]2.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]3[CH2:25][CH2:26][CH2:27][C:28]3=O)[C:30]([CH3:32])=O>>[N:1]3([C:2]1=[CH:3][C:4](=[N:5][O:6]1)[CH:7]2[CH2:8][CH2:9]2)[C:28]4=[C:24]([C:23](=[C:30]3[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH2:27]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!C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2<>C17H20N2O3/c1-3-21-17(20)16-10(2)19(14-6-4-5-12(14)16)15-9-13(18-22-15)11-7-8-11/h9,11H,3-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HAFQCGUIQVGCKG-UHFFFAOYSA-N--IINRXSXUGBWUNQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KYPVXSUPBF-IINRXSXUGB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NLLWTHKOWFEUBRNGM-NUHFFFADPSCTJSA"
|
"70977E7ECA07A9B7"
|
"NC1=CC(=NO1)C2CC2"
|
ENAMINE2019Q4
|
"EN300-26941"
|
"InChI=1S/C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2"
|
"InChIKey=HAFQCGUIQVGCKG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-26941"
|
"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
| 206
|
"514384D589798B39_CD59E513AFA01EC7_1031_UN"
|
"514384D589798B39"
|
"CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H28N2O2S"
| 396.5464
| 6
| 0
| 4
| 72.36
| 0.3913
| 541.2106
| 0.504
| 0.3333
|
1 0
| 4
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H28N2O2S/c1-8-27-21(26)20-14(2)15(3)25(16(20)4)22-24-19(13-28-22)17-9-11-18(12-10-17)23(5,6)7/h9-13H,8H2,1-7H3"
|
"InChIKey=LRIKUIUKSWFUJU-UHFFFAOYSA-N"
|
"514384D589798B39"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.235
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"DFBDD9717AA6116A"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[C:41](=[C:39]([C:38](=[C:44]3[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{14 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)<>C23H28N2O2S/c1-8-27-21(26)20-14(2)15(3)25(16(20)4)22-24-19(13-28-22)17-9-11-18(12-10-17)23(5,6)7/h9-13H,8H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ABCNUVGFUGMTOA-UHFFFAOYSA-N--LRIKUIUKSWFUJU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KPPLYGRXJP-LRIKUIUKSW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PUOLUDYYTQASGSVWG-NUHFFFADPSCTJSA"
|
"1496105E76E131E0"
|
"CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-02235"
|
"InChI=1S/C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)"
|
"InChIKey=ABCNUVGFUGMTOA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02235"
|
"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
| 207
|
"ED198229EB4811D7_8B0DA5D155D8ED5B_1031_UN"
|
"ED198229EB4811D7"
|
"CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H28N2O2S"
| 408.5574
| 6
| 0
| 4
| 72.36
| 0.4167
| 583.92
| 0.5036
| 0.3333
|
1 0
| 4
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H28N2O2S/c1-6-28-22(27)21-15(2)26(20-9-7-8-18(20)21)23-25-19(14-29-23)16-10-12-17(13-11-16)24(3,4)5/h10-14H,6-9H2,1-5H3"
|
"InChIKey=YEVDEHXJHAWUCY-UHFFFAOYSA-N"
|
"ED198229EB4811D7"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.043
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"A27D430506919DEA"
|
"[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[NH2:16].[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]3[CH2:40][CH2:41][CH2:42][C:43]3=O)[C:45]([CH3:47])=O>>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:6][CH:7]=[C:8]([CH:9]=[CH:10]1)[C:11]2=[CH:12][S:13][C:14](=[N:15]2)[N:16]3[C:43]4=[C:39]([C:38](=[C:45]3[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{14 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)<>C24H28N2O2S/c1-6-28-22(27)21-15(2)26(20-9-7-8-18(20)21)23-25-19(14-29-23)16-10-12-17(13-11-16)24(3,4)5/h10-14H,6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ABCNUVGFUGMTOA-UHFFFAOYSA-N--YEVDEHXJHAWUCY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PDOQGRNKVU-YEVDEHXJHA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CEETUNNTLFFHMXHNN-NUHFFFADPSCTJSA"
|
"1496105E76E131E0"
|
"CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-02235"
|
"InChI=1S/C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)"
|
"InChIKey=ABCNUVGFUGMTOA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02235"
|
"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
| 208
|
"D55537EF10CA5FB3_F5D5F30C1CD5BC71_1031_UN"
|
"D55537EF10CA5FB3"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC(=C(C=C3)OC)OC"
|
"C25H29NO6S"
| 471.5672
| 10
| 0
| 7
| 104.23
| 0.36
| 677.2826
| 0.4131
| 0.3333
|
0 0
| 7
| 33
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C25H29NO6S/c1-8-31-24(27)21-14(3)15(4)26(16(21)5)23-22(25(28)32-9-2)18(13-33-23)17-10-11-19(29-6)20(12-17)30-7/h10-13H,8-9H2,1-7H3"
|
"InChIKey=YJPHURFCACNYSB-UHFFFAOYSA-N"
|
"D55537EF10CA5FB3"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.708
| null | 123
|
"ester 70 unfavorable_heavy_atom_count 53.3333"
|
"BEFF39A47A82062E"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]2)[O:18][CH3:19])[O:20][CH3:21].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:47](=[C:45]([C:44](=[C:50]1[CH3:52])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH3:46])[CH3:49])[S:9][CH:10]=[C:11]2[C:12]3=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]3)[O:18][CH3:19])[O:20][CH3:21]"
|
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!C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3<>C25H29NO6S/c1-8-31-24(27)21-14(3)15(4)26(16(21)5)23-22(25(28)32-9-2)18(13-33-23)17-10-11-19(29-6)20(12-17)30-7/h10-13H,8-9H2,1-7H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OZWGHIQPWZHYPG-UHFFFAOYSA-N--YJPHURFCACNYSB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VYKDQFVQIO-YJPHURFCAC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NJAMQEUPKLMJIVBJY-NUHFFFADPSCTJSA"
|
"2C1A0641C5949356"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC(=C(C=C2)OC)OC"
|
ENAMINE2019Q4
|
"EN300-02305"
|
"InChI=1S/C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3"
|
"InChIKey=OZWGHIQPWZHYPG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02305"
|
"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
| 209
|
"D7B041292341D362_B381B3CEE6AD4FED_1031_UN"
|
"D7B041292341D362"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC(=C(C=C4)OC)OC"
|
"C26H29NO6S"
| 483.5782
| 10
| 0
| 7
| 104.23
| 0.3846
| 721.4044
| 0.4074
| 0.3333
|
0 0
| 7
| 34
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C26H29NO6S/c1-6-32-25(28)22-15(3)27(19-10-8-9-17(19)22)24-23(26(29)33-7-2)18(14-34-24)16-11-12-20(30-4)21(13-16)31-5/h11-14H,6-10H2,1-5H3"
|
"InChIKey=JWTSDDCPBLHWLK-UHFFFAOYSA-N"
|
"D7B041292341D362"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.516
| null | 130
|
"ester 70 unfavorable_heavy_atom_count 60"
|
"39C26339405DD252"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]2)[O:18][CH3:19])[O:20][CH3:21].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]3[CH2:46][CH2:47][CH2:48][C:49]3=O)[C:51]([CH3:53])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:49]2=[C:45]([C:44](=[C:51]1[CH3:53])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH2:46][CH2:47][CH2:48]2)[S:9][CH:10]=[C:11]3[C:12]4=[CH:13][C:14](=[C:15]([CH:16]=[CH:17]4)[O:18][CH3:19])[O:20][CH3:21]"
|
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!C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3<>C26H29NO6S/c1-6-32-25(28)22-15(3)27(19-10-8-9-17(19)22)24-23(26(29)33-7-2)18(14-34-24)16-11-12-20(30-4)21(13-16)31-5/h11-14H,6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OZWGHIQPWZHYPG-UHFFFAOYSA-N--JWTSDDCPBLHWLK-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WAKUNPWXNM-JWTSDDCPBL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GMNFOZSSBUPHFZRTU-NUHFFFADPSCTJSA"
|
"2C1A0641C5949356"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC(=C(C=C2)OC)OC"
|
ENAMINE2019Q4
|
"EN300-02305"
|
"InChI=1S/C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3"
|
"InChIKey=OZWGHIQPWZHYPG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02305"
|
"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
| 210
|
"0764D7C15DD8A669_4894BCFE9CB31842_1031_UN"
|
"0764D7C15DD8A669"
|
"CC(C)COC1=CC=C(C=C1)C[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C21H29NO3"
| 343.465
| 8
| 0
| 3
| 40.46
| 0.4762
| 417.3642
| 0.6956
| 0.5
|
0 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C21H29NO3/c1-7-24-21(23)20-15(4)16(5)22(17(20)6)12-18-8-10-19(11-9-18)25-13-14(2)3/h8-11,14H,7,12-13H2,1-6H3"
|
"InChIKey=HJSWUNVZFSHRHV-UHFFFAOYSA-N"
|
"0764D7C15DD8A669"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.719
| 4.693
| 35
|
"ester 35"
|
"8CBA26F84E04A921"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[CH2:12][NH2:13].[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][CH:2]([CH3:3])[CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[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]"
|
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!C11H17NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,7-8,12H2,1-2H3<>C21H29NO3/c1-7-24-21(23)20-15(4)16(5)22(17(20)6)12-18-8-10-19(11-9-18)25-13-14(2)3/h8-11,14H,7,12-13H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-JBVKKHDTYSDPHA-UHFFFAOYSA-N--HJSWUNVZFSHRHV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XHMTZKQYML-HJSWUNVZFS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UUWXXJZQONVKNQUMT-NUHFFFADPSCTJSA"
|
"915B49B345F23765"
|
"CC(C)COC1=CC=C(C=C1)CN"
|
ENAMINE2019Q4
|
"EN300-50505"
|
"InChI=1S/C11H17NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,7-8,12H2,1-2H3"
|
"InChIKey=JBVKKHDTYSDPHA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50505"
|
"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
| 211
|
"FE6900B660C8F7A2_0EC0FC3C66CBEBDE_1031_UN"
|
"FE6900B660C8F7A2"
|
"CC(C)COC1=CC=C(C=C1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C22H29NO3"
| 355.476
| 8
| 0
| 3
| 40.46
| 0.5
| 458.3037
| 0.6949
| 0.5
|
0 0
| 3
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C22H29NO3/c1-5-25-22(24)21-16(4)23(20-8-6-7-19(20)21)13-17-9-11-18(12-10-17)26-14-15(2)3/h9-12,15H,5-8,13-14H2,1-4H3"
|
"InChIKey=MBEFLPQZLVRMDM-UHFFFAOYSA-N"
|
"FE6900B660C8F7A2"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.527
| 4.733
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"E425FAA14EB40935"
|
"[CH3:1][CH:2]([CH3:3])[CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[CH2:12][NH2:13].[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][CH:2]([CH3:3])[CH2:4][O:5][C:6]1=[CH:7][CH:8]=[C:9]([CH:10]=[CH:11]1)[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"
|
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!C11H17NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,7-8,12H2,1-2H3<>C22H29NO3/c1-5-25-22(24)21-16(4)23(20-8-6-7-19(20)21)13-17-9-11-18(12-10-17)26-14-15(2)3/h9-12,15H,5-8,13-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-JBVKKHDTYSDPHA-UHFFFAOYSA-N--MBEFLPQZLVRMDM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RDUDKTOXWJ-MBEFLPQZLV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LYVTZMXWBYCHGSOTE-NUHFFFADPSCTJSA"
|
"915B49B345F23765"
|
"CC(C)COC1=CC=C(C=C1)CN"
|
ENAMINE2019Q4
|
"EN300-50505"
|
"InChI=1S/C11H17NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,7-8,12H2,1-2H3"
|
"InChIKey=JBVKKHDTYSDPHA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-50505"
|
"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
| 212
|
"85AC39BBD2F64D3E_DBD69525D611AB77_1031_UN"
|
"85AC39BBD2F64D3E"
|
"[N]4(C1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C25H24N4O2"
| 412.4902
| 6
| 0
| 5
| 69.9
| 0.2
| 590.0711
| 0.4794
| 0.5
|
3 0
| 5
| 31
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C25H24N4O2/c1-5-31-24(30)21-16(2)17(3)29(18(21)4)25-26-22(19-12-8-6-9-13-19)23(27-28-25)20-14-10-7-11-15-20/h6-15H,5H2,1-4H3"
|
"InChIKey=FQCARTQLUJNHLC-UHFFFAOYSA-N"
|
"85AC39BBD2F64D3E"
| 1
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 5.73
| 4.702
| 175
|
"plus 100 ester 35 unfavorable_heavy_atom_count 40"
|
"A11DCCA4E7FA6214"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([N:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]([CH3:39])[C:40]([CH3:42])=O)[C:43]([CH3:45])=O>>[N:1]4([C:2]1=[N:3][C:4](=[C:5]([N:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3)[C:40](=[C:38]([C:37](=[C:43]4[CH3:45])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH3:39])[CH3:42]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)<>C25H24N4O2/c1-5-31-24(30)21-16(2)17(3)29(18(21)4)25-26-22(19-12-8-6-9-13-19)23(27-28-25)20-14-10-7-11-15-20/h6-15H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NZRHOWNFGASHMN-UHFFFAOYSA-N--FQCARTQLUJNHLC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LBYAWKPRWM-FQCARTQLUJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YHICGAQDSNAQLSLVP-NUHFFFADPSCTJSA"
|
"021960680F508450"
|
"NC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-02427"
|
"InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)"
|
"InChIKey=NZRHOWNFGASHMN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02427"
|
"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
| 213
|
"A2D09D3492B2C044_9D82D5E72C6958EB_1031_UN"
|
"A2D09D3492B2C044"
|
"[N]4(C1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C26H24N4O2"
| 424.5012
| 6
| 0
| 5
| 69.9
| 0.2308
| 633.3164
| 0.4781
| 0.5
|
3 0
| 5
| 32
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H24N4O2/c1-3-32-25(31)22-17(2)30(21-16-10-15-20(21)22)26-27-23(18-11-6-4-7-12-18)24(28-29-26)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16H2,1-2H3"
|
"InChIKey=INNCHRKGZRNQPR-UHFFFAOYSA-N"
|
"A2D09D3492B2C044"
| 1
| 5
| 0
|
""
|
"0 0 0 0 0 0"
| 5.538
| 4.742
| 182
|
"plus 100 ester 35 unfavorable_heavy_atom_count 46.6667"
|
"B047DF1C1219B0C4"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([N:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3.[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH:37]([CH:38]4[CH2:39][CH2:40][CH2:41][C:42]4=O)[C:44]([CH3:46])=O>>[N:1]4([C:2]1=[N:3][C:4](=[C:5]([N:6]=[N:7]1)[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]2)[C:14]3=[CH:15][CH:16]=[CH:17][CH:18]=[CH:19]3)[C:42]5=[C:38]([C:37](=[C:44]4[CH3:46])[C:35]([O:34][CH2:33][CH3:32])=[O:36])[CH2:39][CH2:40][CH2:41]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 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!C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)<>C26H24N4O2/c1-3-32-25(31)22-17(2)30(21-16-10-15-20(21)22)26-27-23(18-11-6-4-7-12-18)24(28-29-26)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NZRHOWNFGASHMN-UHFFFAOYSA-N--INNCHRKGZRNQPR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VEYRBTACJC-INNCHRKGZR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JOXNMOQJXYLFRTZHB-NUHFFFADPSCTJSA"
|
"021960680F508450"
|
"NC1=NC(=C(N=N1)C2=CC=CC=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-02427"
|
"InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)"
|
"InChIKey=NZRHOWNFGASHMN-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02427"
|
"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
| 214
|
"E811CD93370B55E8_E55EC162418100D5_1031_UN"
|
"E811CD93370B55E8"
|
"CCC[N]1C(=NC2=C1C=CC=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H25N3O2"
| 339.4364
| 6
| 0
| 3
| 49.05
| 0.4
| 471.8576
| 0.6961
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H25N3O2/c1-6-12-22-17-11-9-8-10-16(17)21-20(22)23-14(4)13(3)18(15(23)5)19(24)25-7-2/h8-11H,6-7,12H2,1-5H3"
|
"InChIKey=YHJBVCZPXDHSBQ-UHFFFAOYSA-N"
|
"E811CD93370B55E8"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.454
| 4.215
| 35
|
"ester 35"
|
"6AFAB4885F2F560A"
|
"[CH3:1][CH2:2][CH2:3][N:4]1[C:5](=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[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][CH2:2][CH2:3][N:4]1[C:5](=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[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
| 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/C10H13N3/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3,(H2,11,12)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25N3O2/c1-6-12-22-17-11-9-8-10-16(17)21-20(22)23-14(4)13(3)18(15(23)5)19(24)25-7-2/h8-11H,6-7,12H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-MGKUHRRJQCKXOW-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--YHJBVCZPXDHSBQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WYHCOFQBAB-YHJBVCZPXD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PTHGOTGKUHLXIVAHW-NUHFFFADPSCTJSA"
|
"3C91342F98C02FF2"
|
"CCC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04245"
|
"InChI=1S/C10H13N3/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3,(H2,11,12)"
|
"InChIKey=MGKUHRRJQCKXOW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04245"
|
"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
| 215
|
"617B0DF7F3AC19E5_A30A81A0BBF9F349_1031_UN"
|
"617B0DF7F3AC19E5"
|
"CCC[N]1C(=NC2=C1C=CC=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H25N3O2"
| 351.4474
| 6
| 0
| 3
| 49.05
| 0.4286
| 513.4847
| 0.6941
| 0.3333
|
1 0
| 3
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H25N3O2/c1-4-13-23-18-11-7-6-10-16(18)22-21(23)24-14(3)19(20(25)26-5-2)15-9-8-12-17(15)24/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3"
|
"InChIKey=CZDONQNVPXEKHL-UHFFFAOYSA-N"
|
"617B0DF7F3AC19E5"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.262
| 4.255
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"C3F9349EB9438104"
|
"[CH3:1][CH2:2][CH2:3][N:4]1[C:5](=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[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][CH2:2][CH2:3][N:4]1[C:5](=[N:6][C:7]2=[C:8]1[CH:9]=[CH:10][CH:11]=[CH:12]2)[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
| 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/C10H13N3/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3,(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<>C21H25N3O2/c1-4-13-23-18-11-7-6-10-16(18)22-21(23)24-14(3)19(20(25)26-5-2)15-9-8-12-17(15)24/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-MGKUHRRJQCKXOW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CZDONQNVPXEKHL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LHNJFQHMAK-CZDONQNVPX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JRUPKFBCNORQAOGDO-NUHFFFADPSCTJSA"
|
"3C91342F98C02FF2"
|
"CCC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04245"
|
"InChI=1S/C10H13N3/c1-2-7-13-9-6-4-3-5-8(9)12-10(13)11/h3-6H,2,7H2,1H3,(H2,11,12)"
|
"InChIKey=MGKUHRRJQCKXOW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04245"
|
"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
| 216
|
"44EACF8AB21B0820_8CA850BC35059FFE_1031_UN"
|
"44EACF8AB21B0820"
|
"CCN3CCC1=C(SC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3"
|
"C18H25N3O2S"
| 347.4744
| 5
| 0
| 5
| 75.6
| 0.5556
| 463.5448
| 0.7463
| 0
|
2 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2S/c1-6-20-9-8-14-15(10-20)24-18(19-14)21-12(4)11(3)16(13(21)5)17(22)23-7-2/h6-10H2,1-5H3"
|
"InChIKey=CAVDTZIRRJWAPX-UHFFFAOYSA-N"
|
"44EACF8AB21B0820"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.123
| null | 85
|
"plus 50 ester 35"
|
"0AFB9F52A2671F7C"
|
"[CH3:1][CH2:2][N:3]2[CH2:4][CH2:5][C:6]1=[C:7]([S:8][C:9](=[N:10]1)[NH2:11])[CH2:12]2.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]([CH3:33])[C:34]([CH3:36])=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][N:3]3[CH2:4][CH2:5][C:6]1=[C:7]([S:8][C:9](=[N:10]1)[N:11]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])[CH2:12]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)<>C18H25N3O2S/c1-6-20-9-8-14-15(10-20)24-18(19-14)21-12(4)11(3)16(13(21)5)17(22)23-7-2/h6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MSKNCRMLUUGTDB-UHFFFAOYSA-N--CAVDTZIRRJWAPX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YWKOOHOMIR-CAVDTZIRRJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OXXJXAHSPIHFIUTZQ-NUHFFFADPSCTJSA"
|
"5567A5F1EC44B0D9"
|
"CCN2CCC1=C(SC(=N1)N)C2"
|
ENAMINE2019Q4
|
"EN300-02413"
|
"InChI=1S/C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)"
|
"InChIKey=MSKNCRMLUUGTDB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02413"
|
"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
| 217
|
"F8279CF4C505AF51_CAFC107ECF7D6C62_1031_UN"
|
"F8279CF4C505AF51"
|
"CCN4CCC1=C(SC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4"
|
"C19H25N3O2S"
| 359.4854
| 5
| 0
| 5
| 75.6
| 0.5789
| 505.0609
| 0.7354
| 0
|
2 0
| 5
| 25
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C19H25N3O2S/c1-4-21-10-9-14-16(11-21)25-19(20-14)22-12(3)17(18(23)24-5-2)13-7-6-8-15(13)22/h4-11H2,1-3H3"
|
"InChIKey=DKZAAYRISHSWMF-UHFFFAOYSA-N"
|
"F8279CF4C505AF51"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 1.931
| null | 85
|
"plus 50 ester 35"
|
"7566532E8AEC6583"
|
"[CH3:1][CH2:2][N:3]2[CH2:4][CH2:5][C:6]1=[C:7]([S:8][C:9](=[N:10]1)[NH2:11])[CH2:12]2.[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]3[CH2:33][CH2:34][CH2:35][C:36]3=O)[C:38]([CH3:40])=O>>[CH3:1][CH2:2][N:3]4[CH2:4][CH2:5][C:6]1=[C:7]([S:8][C:9](=[N:10]1)[N:11]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)[CH2:12]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)<>C19H25N3O2S/c1-4-21-10-9-14-16(11-21)25-19(20-14)22-12(3)17(18(23)24-5-2)13-7-6-8-15(13)22/h4-11H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MSKNCRMLUUGTDB-UHFFFAOYSA-N--DKZAAYRISHSWMF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FZWWQFLCJS-DKZAAYRISH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LZTYSNCRLUBMJLVEW-NUHFFFADPSCTJSA"
|
"5567A5F1EC44B0D9"
|
"CCN2CCC1=C(SC(=N1)N)C2"
|
ENAMINE2019Q4
|
"EN300-02413"
|
"InChI=1S/C8H13N3S/c1-2-11-4-3-6-7(5-11)12-8(9)10-6/h2-5H2,1H3,(H2,9,10)"
|
"InChIKey=MSKNCRMLUUGTDB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02413"
|
"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
| 218
|
"59880B3BE280C318_EC373CE4ED0D5505_1031_UN"
|
"59880B3BE280C318"
|
"[N]4(C3=NC1=C(CN(CC1)CC2=CC=CC=C2)S3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C23H27N3O2S"
| 409.5452
| 6
| 0
| 5
| 75.6
| 0.3913
| 570.3262
| 0.5917
| 0.3333
|
2 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H27N3O2S/c1-5-28-22(27)21-15(2)16(3)26(17(21)4)23-24-19-11-12-25(14-20(19)29-23)13-18-9-7-6-8-10-18/h6-10H,5,11-14H2,1-4H3"
|
"InChIKey=QXQDIDSNGHBZSZ-UHFFFAOYSA-N"
|
"59880B3BE280C318"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.41
| null | 112
|
"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"BE4E55265019A66B"
|
"[NH2:1][C:2]3=[N:3][C:4]1=[C:5]([CH2:6][N:7]([CH2:8][CH2:9]1)[CH2:10][C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[S:17]3.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]([CH3:40])[C:41]([CH3:43])=O)[C:44]([CH3:46])=O>>[N:1]4([C:2]3=[N:3][C:4]1=[C:5]([CH2:6][N:7]([CH2:8][CH2:9]1)[CH2:10][C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[S:17]3)[C:41](=[C:39]([C:38](=[C:44]4[CH3:46])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH3:40])[CH3:43]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H15N3S/c14-13-15-11-6-7-16(9-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)<>C23H27N3O2S/c1-5-28-22(27)21-15(2)16(3)26(17(21)4)23-24-19-11-12-25(14-20(19)29-23)13-18-9-7-6-8-10-18/h6-10H,5,11-14H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MEEFMSOSTHOISQ-UHFFFAOYSA-N--QXQDIDSNGHBZSZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DBPIPSHRXC-QXQDIDSNGH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BIIWICCPGYTSEDTUS-NUHFFFADPSCTJSA"
|
"35F8C9A9344C7A22"
|
"NC3=NC1=C(CN(CC1)CC2=CC=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-02414"
|
"InChI=1S/C13H15N3S/c14-13-15-11-6-7-16(9-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)"
|
"InChIKey=MEEFMSOSTHOISQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02414"
|
"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
| 219
|
"D9B91D4FEABF7EDB_AA637C261775A699_1031_UN"
|
"D9B91D4FEABF7EDB"
|
"[N]4(C3=NC1=C(CN(CC1)CC2=CC=CC=C2)S3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C24H27N3O2S"
| 421.5562
| 6
| 0
| 5
| 75.6
| 0.4167
| 613.2585
| 0.5794
| 0.3333
|
2 0
| 5
| 30
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C24H27N3O2S/c1-3-29-23(28)22-16(2)27(20-11-7-10-18(20)22)24-25-19-12-13-26(15-21(19)30-24)14-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3"
|
"InChIKey=GKLLBXYYZKOSPW-UHFFFAOYSA-N"
|
"D9B91D4FEABF7EDB"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.218
| null | 118
|
"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"
|
"32228D738416B65F"
|
"[NH2:1][C:2]3=[N:3][C:4]1=[C:5]([CH2:6][N:7]([CH2:8][CH2:9]1)[CH2:10][C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[S:17]3.[CH3:33][CH2:34][O:35][C:36](=[O:37])[CH:38]([CH:39]4[CH2:40][CH2:41][CH2:42][C:43]4=O)[C:45]([CH3:47])=O>>[N:1]4([C:2]3=[N:3][C:4]1=[C:5]([CH2:6][N:7]([CH2:8][CH2:9]1)[CH2:10][C:11]2=[CH:12][CH:13]=[CH:14][CH:15]=[CH:16]2)[S:17]3)[C:43]5=[C:39]([C:38](=[C:45]4[CH3:47])[C:36]([O:35][CH2:34][CH3:33])=[O:37])[CH2:40][CH2:41][CH2:42]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H15N3S/c14-13-15-11-6-7-16(9-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)<>C24H27N3O2S/c1-3-29-23(28)22-16(2)27(20-11-7-10-18(20)22)24-25-19-12-13-26(15-21(19)30-24)14-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-MEEFMSOSTHOISQ-UHFFFAOYSA-N--GKLLBXYYZKOSPW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BPJZMGYOJN-GKLLBXYYZK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RJOLNXUUGSJRQUNOT-NUHFFFADPSCTJSA"
|
"35F8C9A9344C7A22"
|
"NC3=NC1=C(CN(CC1)CC2=CC=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-02414"
|
"InChI=1S/C13H15N3S/c14-13-15-11-6-7-16(9-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)"
|
"InChIKey=MEEFMSOSTHOISQ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02414"
|
"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
| 220
|
"9F4580614C06541E_B7989DA8EC5121EC_1031_UN"
|
"9F4580614C06541E"
|
"[N]3(C1=NC(=CS1)C2=CC(=C(C=C2)F)F)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H18F2N2O2S"
| 376.4202
| 5
| 0
| 6
| 72.36
| 0.2632
| 511.9308
| 0.6203
| 0.3333
|
1 0
| 6
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H18F2N2O2S/c1-5-25-18(24)17-10(2)11(3)23(12(17)4)19-22-16(9-26-19)13-6-7-14(20)15(21)8-13/h6-9H,5H2,1-4H3"
|
"InChIKey=CXULGXFSTFIVGI-UHFFFAOYSA-N"
|
"9F4580614C06541E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.74
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"12273AD4E8BB13A1"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]2)[F:13])[F:14].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]2)[F:13])[F:14])[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)<>C19H18F2N2O2S/c1-5-25-18(24)17-10(2)11(3)23(12(17)4)19-22-16(9-26-19)13-6-7-14(20)15(21)8-13/h6-9H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NDCSJUJQMRFHEX-UHFFFAOYSA-N--CXULGXFSTFIVGI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BUXDLXYCDH-CXULGXFSTF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VWFHUQLOENPFLMLSL-NUHFFFADPSCTJSA"
|
"6E5768E535100ECB"
|
"NC1=NC(=CS1)C2=CC(=C(C=C2)F)F"
|
ENAMINE2019Q4
|
"EN300-08123"
|
"InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)"
|
"InChIKey=NDCSJUJQMRFHEX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08123"
|
"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
| 221
|
"757C9F2F714B6A51_F1CCDD6A1629D270_1031_UN"
|
"757C9F2F714B6A51"
|
"[N]3(C1=NC(=CS1)C2=CC(=C(C=C2)F)F)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H18F2N2O2S"
| 388.4312
| 5
| 0
| 6
| 72.36
| 0.3
| 554.0748
| 0.6158
| 0.3333
|
1 0
| 6
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H18F2N2O2S/c1-3-26-19(25)18-11(2)24(17-6-4-5-13(17)18)20-23-16(10-27-20)12-7-8-14(21)15(22)9-12/h7-10H,3-6H2,1-2H3"
|
"InChIKey=XNFDBYFZRHQBAZ-UHFFFAOYSA-N"
|
"757C9F2F714B6A51"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.548
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"366BC669E97E0DA4"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]2)[F:13])[F:14].[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][C:9](=[C:10]([CH:11]=[CH:12]2)[F:13])[F:14])[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)<>C20H18F2N2O2S/c1-3-26-19(25)18-11(2)24(17-6-4-5-13(17)18)20-23-16(10-27-20)12-7-8-14(21)15(22)9-12/h7-10H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NDCSJUJQMRFHEX-UHFFFAOYSA-N--XNFDBYFZRHQBAZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QAUQWNZFKL-XNFDBYFZRH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=PSBNOOVICBBSJWFQX-NUHFFFADPSCTJSA"
|
"6E5768E535100ECB"
|
"NC1=NC(=CS1)C2=CC(=C(C=C2)F)F"
|
ENAMINE2019Q4
|
"EN300-08123"
|
"InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)"
|
"InChIKey=NDCSJUJQMRFHEX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08123"
|
"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
| 222
|
"7C59A3ED36AE7C03_9A2E8B54A634C13C_1031_UN"
|
"7C59A3ED36AE7C03"
|
"CCOC(=O)C(=O)C1=CSC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H20N2O5S"
| 364.4154
| 8
| 0
| 7
| 115.73
| 0.4118
| 529.1676
| 0.4678
| 0
|
1 0
| 7
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H20N2O5S/c1-6-23-15(21)13-9(3)10(4)19(11(13)5)17-18-12(8-25-17)14(20)16(22)24-7-2/h8H,6-7H2,1-5H3"
|
"InChIKey=QJLRLCMHDBCNOX-UHFFFAOYSA-N"
|
"7C59A3ED36AE7C03"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.451
| null | 170
|
"ester 70 keto_carbonyl 100"
|
"C53B991D96D07277"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[C:8]1=[CH:9][S:10][C:11](=[N:12]1)[NH2:13].[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][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[C:8]1=[CH:9][S:10][C:11](=[N:12]1)[N:13]2[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
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)<>C17H20N2O5S/c1-6-23-15(21)13-9(3)10(4)19(11(13)5)17-18-12(8-25-17)14(20)16(22)24-7-2/h8H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XNVRKLCQBZTGNA-UHFFFAOYSA-N--QJLRLCMHDBCNOX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JBLGIXKKSP-QJLRLCMHDB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LJSQUEQXJWBWTNGBH-NUHFFFADPSCTJSA"
|
"43E17E197F75EE1B"
|
"CCOC(=O)C(=O)C1=CSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-20653"
|
"InChI=1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)"
|
"InChIKey=XNVRKLCQBZTGNA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20653"
|
"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
| 223
|
"BC6F45DAAA3AFD7E_DC7ACB965C4C32A0_1031_UN"
|
"BC6F45DAAA3AFD7E"
|
"CCOC(=O)C(=O)C1=CSC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H20N2O5S"
| 376.4264
| 8
| 0
| 7
| 115.73
| 0.4444
| 571.7847
| 0.4597
| 0
|
1 0
| 7
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H20N2O5S/c1-4-24-16(22)14-10(3)20(13-8-6-7-11(13)14)18-19-12(9-26-18)15(21)17(23)25-5-2/h9H,4-8H2,1-3H3"
|
"InChIKey=HIGQALIZZCVOQS-UHFFFAOYSA-N"
|
"BC6F45DAAA3AFD7E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.259
| null | 177
|
"ester 70 unfavorable_heavy_atom_count 6.66667 keto_carbonyl 100"
|
"49488046107390B9"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[C:8]1=[CH:9][S:10][C:11](=[N:12]1)[NH2:13].[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][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[C:8]1=[CH:9][S:10][C:11](=[N:12]1)[N:13]2[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
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)<>C18H20N2O5S/c1-4-24-16(22)14-10(3)20(13-8-6-7-11(13)14)18-19-12(9-26-18)15(21)17(23)25-5-2/h9H,4-8H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XNVRKLCQBZTGNA-UHFFFAOYSA-N--HIGQALIZZCVOQS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WKHATXVPKO-HIGQALIZZC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OYUMGHWOMUTAKXPZX-NUHFFFADPSCTJSA"
|
"43E17E197F75EE1B"
|
"CCOC(=O)C(=O)C1=CSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-20653"
|
"InChI=1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)"
|
"InChIKey=XNVRKLCQBZTGNA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-20653"
|
"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
| 224
|
"C41DC88EAE878693_4AE87FC29BF1533A_1031_UN"
|
"C41DC88EAE878693"
|
"CC1=CC=C(C=C1)C2=C(SC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C4=CC=C(C=C4)C"
|
"C27H28N2O2S"
| 444.5904
| 6
| 0
| 4
| 72.36
| 0.2593
| 629.1459
| 0.3689
| 0.5
|
1 0
| 4
| 32
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C27H28N2O2S/c1-7-31-26(30)23-18(4)19(5)29(20(23)6)27-28-24(21-12-8-16(2)9-13-21)25(32-27)22-14-10-17(3)11-15-22/h8-15H,7H2,1-6H3"
|
"InChIKey=FRYJEFFEACVNER-UHFFFAOYSA-N"
|
"C41DC88EAE878693"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.82
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 46.6667"
|
"85A7DDBF8DFCBC3A"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([S:10][C:11](=[N:12]2)[NH2:13])[C:14]3=[CH:15][CH:16]=[C:17]([CH:18]=[CH:19]3)[CH3:20].[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)[C:8]2=[C:9]([S:10][C:11](=[N:12]2)[N:13]3[C:45](=[C:43]([C:42](=[C:48]3[CH3:50])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH3:44])[CH3:47])[C:14]4=[CH:15][CH:16]=[C:17]([CH:18]=[CH:19]4)[CH3:20]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C17H16N2S/c1-11-3-7-13(8-4-11)15-16(20-17(18)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19)<>C27H28N2O2S/c1-7-31-26(30)23-18(4)19(5)29(20(23)6)27-28-24(21-12-8-16(2)9-13-21)25(32-27)22-14-10-17(3)11-15-22/h8-15H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-DLANDBNUPHBVOL-UHFFFAOYSA-N--FRYJEFFEACVNER-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RDQWZUHJND-FRYJEFFEAC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UTUXSDMZABMQGWUVW-NUHFFFADPSCTJSA"
|
"93278A8F42B07C1D"
|
"CC1=CC=C(C=C1)C2=C(SC(=N2)N)C3=CC=C(C=C3)C"
|
ENAMINE2019Q4
|
"EN300-02788"
|
"InChI=1S/C17H16N2S/c1-11-3-7-13(8-4-11)15-16(20-17(18)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19)"
|
"InChIKey=DLANDBNUPHBVOL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02788"
|
"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
| 225
|
"262674CBAB4130C8_0CBC3F006189A0A6_1031_UN"
|
"262674CBAB4130C8"
|
"CC1=CC=C(C=C1)C2=C(SC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C5=CC=C(C=C5)C"
|
"C28H28N2O2S"
| 456.6014
| 6
| 0
| 4
| 72.36
| 0.2857
| 672.8085
| 0.366
| 0.5
|
1 0
| 4
| 33
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C28H28N2O2S/c1-5-32-27(31)24-19(4)30(23-8-6-7-22(23)24)28-29-25(20-13-9-17(2)10-14-20)26(33-28)21-15-11-18(3)12-16-21/h9-16H,5-8H2,1-4H3"
|
"InChIKey=SXXCWEQQQYITBL-UHFFFAOYSA-N"
|
"262674CBAB4130C8"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.628
| null | 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"81E1AD2E6E17826E"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([S:10][C:11](=[N:12]2)[NH2:13])[C:14]3=[CH:15][CH:16]=[C:17]([CH:18]=[CH:19]3)[CH3:20].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH:42]([CH:43]4[CH2:44][CH2:45][CH2:46][C:47]4=O)[C:49]([CH3:51])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([S:10][C:11](=[N:12]2)[N:13]3[C:47]4=[C:43]([C:42](=[C:49]3[CH3:51])[C:40]([O:39][CH2:38][CH3:37])=[O:41])[CH2:44][CH2:45][CH2:46]4)[C:14]5=[CH:15][CH:16]=[C:17]([CH:18]=[CH:19]5)[CH3:20]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C17H16N2S/c1-11-3-7-13(8-4-11)15-16(20-17(18)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19)<>C28H28N2O2S/c1-5-32-27(31)24-19(4)30(23-8-6-7-22(23)24)28-29-25(20-13-9-17(2)10-14-20)26(33-28)21-15-11-18(3)12-16-21/h9-16H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-DLANDBNUPHBVOL-UHFFFAOYSA-N--SXXCWEQQQYITBL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HEIIQYKBIZ-SXXCWEQQQY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IDUKWTHJBYMADXGNA-NUHFFFADPSCTJSA"
|
"93278A8F42B07C1D"
|
"CC1=CC=C(C=C1)C2=C(SC(=N2)N)C3=CC=C(C=C3)C"
|
ENAMINE2019Q4
|
"EN300-02788"
|
"InChI=1S/C17H16N2S/c1-11-3-7-13(8-4-11)15-16(20-17(18)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19)"
|
"InChIKey=DLANDBNUPHBVOL-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02788"
|
"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
| 226
|
"9C395BA5579274D0_4AE387DD859173B8_1031_UN"
|
"9C395BA5579274D0"
|
"CCOC1=CC=C(C=C1)C2=C(SC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C"
|
"C22H26N2O3S"
| 398.519
| 7
| 0
| 5
| 81.59
| 0.3636
| 525.9113
| 0.5588
| 0.3333
|
1 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H26N2O3S/c1-7-26-18-11-9-17(10-12-18)20-16(6)28-22(23-20)24-14(4)13(3)19(15(24)5)21(25)27-8-2/h9-12H,7-8H2,1-6H3"
|
"InChIKey=QOKFZTIGWZDXLA-UHFFFAOYSA-N"
|
"9C395BA5579274D0"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.607
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"E522612E556B3431"
|
"[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[C:11]([S:12][C:13](=[N:14]2)[NH2:15])[CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[C:11]([S:12][C:13](=[N:14]2)[N:15]3[C:39](=[C:37]([C:36](=[C:42]3[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[CH3:16]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{13 {}}} {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!C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)<>C22H26N2O3S/c1-7-26-18-11-9-17(10-12-18)20-16(6)28-22(23-20)24-14(4)13(3)19(15(24)5)21(25)27-8-2/h9-12H,7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WCMMJVXFGSFQLR-UHFFFAOYSA-N--QOKFZTIGWZDXLA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SBRSHYBPIC-QOKFZTIGWZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DEWUCDPZCOQMNJAOP-NUHFFFADPSCTJSA"
|
"932C72905CD05C9F"
|
"CCOC1=CC=C(C=C1)C2=C(SC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-02633"
|
"InChI=1S/C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)"
|
"InChIKey=WCMMJVXFGSFQLR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02633"
|
"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
| 227
|
"168300A81C67A0B6_0CB7C71F7FE98024_1031_UN"
|
"168300A81C67A0B6"
|
"CCOC1=CC=C(C=C1)C2=C(SC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C"
|
"C23H26N2O3S"
| 410.53
| 7
| 0
| 5
| 81.59
| 0.3913
| 568.3262
| 0.5523
| 0.3333
|
1 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H26N2O3S/c1-5-27-17-12-10-16(11-13-17)21-15(4)29-23(24-21)25-14(3)20(22(26)28-6-2)18-8-7-9-19(18)25/h10-13H,5-9H2,1-4H3"
|
"InChIKey=QOGUYZIKUDKSAX-UHFFFAOYSA-N"
|
"168300A81C67A0B6"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.415
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"43638C9E8E4D8290"
|
"[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[C:11]([S:12][C:13](=[N:14]2)[NH2:15])[CH3:16].[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4]1=[CH:5][CH:6]=[C:7]([CH:8]=[CH:9]1)[C:10]2=[C:11]([S:12][C:13](=[N:14]2)[N:15]3[C:41]4=[C:37]([C:36](=[C:43]3[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]4)[CH3:16]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{13 {}}} {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!C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)<>C23H26N2O3S/c1-5-27-17-12-10-16(11-13-17)21-15(4)29-23(24-21)25-14(3)20(22(26)28-6-2)18-8-7-9-19(18)25/h10-13H,5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WCMMJVXFGSFQLR-UHFFFAOYSA-N--QOGUYZIKUDKSAX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YLAPVKVJMX-QOGUYZIKUD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AMVMSVHDBKJCEJJUU-NUHFFFADPSCTJSA"
|
"932C72905CD05C9F"
|
"CCOC1=CC=C(C=C1)C2=C(SC(=N2)N)C"
|
ENAMINE2019Q4
|
"EN300-02633"
|
"InChI=1S/C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)"
|
"InChIKey=WCMMJVXFGSFQLR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02633"
|
"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
| 228
|
"70BD0A446EA163E9_F5F2DFAF48F508C8_1031_UN"
|
"70BD0A446EA163E9"
|
"COC1=CC=C(C=C1)NC(=O)C3=C([N]2C(=C(C(=C2C)C(OCC)=O)C)C)SC4=C3CCCC4"
|
"C26H30N2O4S"
| 466.594
| 7
| 1
| 5
| 97.8
| 0.3846
| 697.7794
| 0.5433
| 0.3333
|
0 0
| 6
| 33
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C26H30N2O4S/c1-6-32-26(30)22-15(2)16(3)28(17(22)4)25-23(20-9-7-8-10-21(20)33-25)24(29)27-18-11-13-19(31-5)14-12-18/h11-14H,6-10H2,1-5H3,(H,27,29)"
|
"InChIKey=JNNDQYZEWRGFBW-UHFFFAOYSA-N"
|
"70BD0A446EA163E9"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.187
| null | 113
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 53.3333"
|
"2911964F2B6F9E34"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C:13]([NH2:14])[S:15][C:16]3=[C:17]2[CH2:18][CH2:19][CH2:20][CH2:21]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]3=[C:13]([N:14]2[C:48](=[C:46]([C:45](=[C:51]2[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[S:15][C:16]4=[C:17]3[CH2:18][CH2:19][CH2:20][CH2:21]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{13 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)<>C26H30N2O4S/c1-6-32-26(30)22-15(2)16(3)28(17(22)4)25-23(20-9-7-8-10-21(20)33-25)24(29)27-18-11-13-19(31-5)14-12-18/h11-14H,6-10H2,1-5H3,(H,27,29)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZVCHKLYMJWMDHO-UHFFFAOYSA-N--JNNDQYZEWRGFBW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DIWPDTGNUW-JNNDQYZEWR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AAIBYDKXJWVUHWJYG-NUHFFFADPSCTJSA"
|
"2C3D2AE291B427EF"
|
"COC1=CC=C(C=C1)NC(=O)C2=C(N)SC3=C2CCCC3"
|
ENAMINE2019Q4
|
"EN300-04703"
|
"InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)"
|
"InChIKey=ZVCHKLYMJWMDHO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04703"
|
"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
| 229
|
"ABFFB6CA1E50799E_B3A69F6DB28DFB54_1031_UN"
|
"ABFFB6CA1E50799E"
|
"COC1=CC=C(C=C1)NC(=O)C4=C([N]2C3=C(C(=C2C)C(OCC)=O)CCC3)SC5=C4CCCC5"
|
"C27H30N2O4S"
| 478.605
| 7
| 1
| 5
| 97.8
| 0.4074
| 742.1417
| 0.533
| 0.3333
|
0 0
| 6
| 34
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C27H30N2O4S/c1-4-33-27(31)23-16(2)29(21-10-7-9-19(21)23)26-24(20-8-5-6-11-22(20)34-26)25(30)28-17-12-14-18(32-3)15-13-17/h12-15H,4-11H2,1-3H3,(H,28,30)"
|
"InChIKey=YAJCCIJGPLNLPR-UHFFFAOYSA-N"
|
"ABFFB6CA1E50799E"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.995
| null | 120
|
"aniline_acyl_newd 25 ester 35 unfavorable_heavy_atom_count 60"
|
"C8B3E5F31C5A10D1"
|
"[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]2=[C:13]([NH2:14])[S:15][C:16]3=[C:17]2[CH2:18][CH2:19][CH2:20][CH2:21]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]4[CH2:47][CH2:48][CH2:49][C:50]4=O)[C:52]([CH3:54])=O>>[CH3:1][O:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[NH:9][C:10](=[O:11])[C:12]4=[C:13]([N:14]2[C:50]3=[C:46]([C:45](=[C:52]2[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]3)[S:15][C:16]5=[C:17]4[CH2:18][CH2:19][CH2:20][CH2:21]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{13 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)<>C27H30N2O4S/c1-4-33-27(31)23-16(2)29(21-10-7-9-19(21)23)26-24(20-8-5-6-11-22(20)34-26)25(30)28-17-12-14-18(32-3)15-13-17/h12-15H,4-11H2,1-3H3,(H,28,30)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZVCHKLYMJWMDHO-UHFFFAOYSA-N--YAJCCIJGPLNLPR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YJXGTEMRJN-YAJCCIJGPL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WOTAZVBZELMELNWKL-NUHFFFADPSCTJSA"
|
"2C3D2AE291B427EF"
|
"COC1=CC=C(C=C1)NC(=O)C2=C(N)SC3=C2CCCC3"
|
ENAMINE2019Q4
|
"EN300-04703"
|
"InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)"
|
"InChIKey=ZVCHKLYMJWMDHO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04703"
|
"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
| 230
|
"228B601397F837F0_07D56C6C8D54880E_1031_UN"
|
"228B601397F837F0"
|
"[N]2(CC1=CC(=CC(=C1)F)F)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C17H19F2NO2"
| 307.3394
| 5
| 0
| 4
| 31.23
| 0.3529
| 382.8552
| 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)9-13-6-14(18)8-15(19)7-13/h6-8H,5,9H2,1-4H3"
|
"InChIKey=FPWQKVYWDRPXQV-UHFFFAOYSA-N"
|
"228B601397F837F0"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.048
| 3.802
| 35
|
"ester 35"
|
"858758974549CFDE"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][C: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=[CH:4][C:5](=[CH:6][C: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/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2<>C17H19F2NO2/c1-5-22-17(21)16-10(2)11(3)20(12(16)4)9-13-6-14(18)8-15(19)7-13/h6-8H,5,9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-VJNGGOMRUHYAMC-UHFFFAOYSA-N--FPWQKVYWDRPXQV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OBUYPSSRNB-FPWQKVYWDR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CBRNBVNWXBREDPMBI-NUHFFFADPSCTJSA"
|
"DE1A99215415A729"
|
"NCC1=CC(=CC(=C1)F)F"
|
ENAMINE2019Q4
|
"EN300-33427"
|
"InChI=1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2"
|
"InChIKey=VJNGGOMRUHYAMC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-33427"
|
"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
| 231
|
"8B46A87664C42C48_41812CAE772C7B92_1031_UN"
|
"8B46A87664C42C48"
|
"[N]2(CC1=CC(=CC(=C1)F)F)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C18H19F2NO2"
| 319.3504
| 5
| 0
| 4
| 31.23
| 0.3889
| 423.2446
| 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(16-6-4-5-15(16)17)10-12-7-13(19)9-14(20)8-12/h7-9H,3-6,10H2,1-2H3"
|
"InChIKey=HBOPPAVYGLMIQG-UHFFFAOYSA-N"
|
"8B46A87664C42C48"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 3.856
| 3.842
| 35
|
"ester 35"
|
"AE18F8857D484606"
|
"[NH2:1][CH2:2][C:3]1=[CH:4][C:5](=[CH:6][C: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=[CH:4][C:5](=[CH:6][C: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/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2<>C18H19F2NO2/c1-3-23-18(22)17-11(2)21(16-6-4-5-15(16)17)10-12-7-13(19)9-14(20)8-12/h7-9H,3-6,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-VJNGGOMRUHYAMC-UHFFFAOYSA-N--HBOPPAVYGLMIQG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-YVVMMLQLXC-HBOPPAVYGL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SGKHDEUJFYDQNHMZB-NUHFFFADPSCTJSA"
|
"DE1A99215415A729"
|
"NCC1=CC(=CC(=C1)F)F"
|
ENAMINE2019Q4
|
"EN300-33427"
|
"InChI=1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2"
|
"InChIKey=VJNGGOMRUHYAMC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-33427"
|
"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
| 232
|
"994CFD90CF117FF0_AB89B2987C7366C8_1031_UN"
|
"994CFD90CF117FF0"
|
"CCC(CC)C2=NN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2"
|
"C17H25N3O2S"
| 335.4634
| 7
| 0
| 5
| 85.25
| 0.5882
| 405.2997
| 0.6676
| 0
|
2 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H25N3O2S/c1-7-13(8-2)15-18-19-17(23-15)20-11(5)10(4)14(12(20)6)16(21)22-9-3/h13H,7-9H2,1-6H3"
|
"InChIKey=CFAUCMNARIRDMG-UHFFFAOYSA-N"
|
"994CFD90CF117FF0"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.776
| null | 85
|
"plus 50 ester 35"
|
"32209373C4A33250"
|
"[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[C:6]1=[N:7][N:8]=[C:9]([NH2:10])[S:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[C:6]2=[N:7][N:8]=[C:9]([N:10]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[S:11]2"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)<>C17H25N3O2S/c1-7-13(8-2)15-18-19-17(23-15)20-11(5)10(4)14(12(20)6)16(21)22-9-3/h13H,7-9H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-UYCCDPREZYWEDA-UHFFFAOYSA-N--CFAUCMNARIRDMG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FOJGGMNLXQ-CFAUCMNARI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IMWNVMVJPSGIMTNUR-NUHFFFADPSCTJSA"
|
"724647D5A53249EF"
|
"CCC(CC)C1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-05646"
|
"InChI=1S/C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)"
|
"InChIKey=UYCCDPREZYWEDA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05646"
|
"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
| 233
|
"7E57AA52399CE5C8_EDDDF25A860B9554_1031_UN"
|
"7E57AA52399CE5C8"
|
"CCC(CC)C3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)S3"
|
"C18H25N3O2S"
| 347.4744
| 7
| 0
| 5
| 85.25
| 0.6111
| 445.9798
| 0.6686
| 0
|
2 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2S/c1-5-12(6-2)16-19-20-18(24-16)21-11(4)15(17(22)23-7-3)13-9-8-10-14(13)21/h12H,5-10H2,1-4H3"
|
"InChIKey=DUFUSMMCXHGKPY-UHFFFAOYSA-N"
|
"7E57AA52399CE5C8"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.584
| null | 85
|
"plus 50 ester 35"
|
"22E54DFDEA64BD89"
|
"[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[C:6]1=[N:7][N:8]=[C:9]([NH2:10])[S:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[C:6]3=[N:7][N:8]=[C:9]([N:10]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[S:11]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)<>C18H25N3O2S/c1-5-12(6-2)16-19-20-18(24-16)21-11(4)15(17(22)23-7-3)13-9-8-10-14(13)21/h12H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-UYCCDPREZYWEDA-UHFFFAOYSA-N--DUFUSMMCXHGKPY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KNJRQPGPBQ-DUFUSMMCXH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DADHQMIQAXZJRVJAZ-NUHFFFADPSCTJSA"
|
"724647D5A53249EF"
|
"CCC(CC)C1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-05646"
|
"InChI=1S/C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)"
|
"InChIKey=UYCCDPREZYWEDA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05646"
|
"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
| 234
|
"72F700E3D09F0014_CD1927D5D965C23D_1031_UN"
|
"72F700E3D09F0014"
|
"CC1=CC=C(C=C1)C2=C(C(=C(O2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C#N)C4=CC=C(C=C4)C"
|
"C29H28N2O3"
| 452.5518
| 6
| 0
| 4
| 68.16
| 0.2414
| 745.7198
| 0.3903
| 0.5
|
0 0
| 4
| 34
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C29H28N2O3/c1-7-33-29(32)25-19(4)20(5)31(21(25)6)28-24(16-30)26(22-12-8-17(2)9-13-22)27(34-28)23-14-10-18(3)11-15-23/h8-15H,7H2,1-6H3"
|
"InChIKey=WBEGRYYIMIUJFJ-UHFFFAOYSA-N"
|
"72F700E3D09F0014"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 7.087
| null | 145
|
"ester 35 unfavorable_heavy_atom_count 60 furan 50"
|
"51EE4C24F0B7842A"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([C:10](=[C:11]([O:12]2)[NH2:13])[C:14]#[N:15])[C:16]3=[CH:17][CH:18]=[C:19]([CH:20]=[CH:21]3)[CH3:22].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]([CH3:46])[C:47]([CH3:49])=O)[C:50]([CH3:52])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([C:10](=[C:11]([O:12]2)[N:13]3[C:47](=[C:45]([C:44](=[C:50]3[CH3:52])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH3:46])[CH3:49])[C:14]#[N:15])[C:16]4=[CH:17][CH:18]=[C:19]([CH:20]=[CH:21]4)[CH3:22]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C19H16N2O/c1-12-3-7-14(8-4-12)17-16(11-20)19(21)22-18(17)15-9-5-13(2)6-10-15/h3-10H,21H2,1-2H3<>C29H28N2O3/c1-7-33-29(32)25-19(4)20(5)31(21(25)6)28-24(16-30)26(22-12-8-17(2)9-13-22)27(34-28)23-14-10-18(3)11-15-23/h8-15H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-INONLRKTDXRGKI-UHFFFAOYSA-N--WBEGRYYIMIUJFJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KVIOLHBTHX-WBEGRYYIMI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DWNNWESZWJLLDOOTO-NUHFFFADPSCTJSA"
|
"14D6D2980024ED1A"
|
"CC1=CC=C(C=C1)C2=C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C"
|
ENAMINE2019Q4
|
"EN300-02777"
|
"InChI=1S/C19H16N2O/c1-12-3-7-14(8-4-12)17-16(11-20)19(21)22-18(17)15-9-5-13(2)6-10-15/h3-10H,21H2,1-2H3"
|
"InChIKey=INONLRKTDXRGKI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02777"
|
"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
| 235
|
"D464CF47E6111660_8B4D6717231D31A1_1031_UN"
|
"D464CF47E6111660"
|
"CC1=CC=C(C=C1)C2=C(C(=C(O2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C#N)C5=CC=C(C=C5)C"
|
"C30H28N2O3"
| 464.5628
| 6
| 0
| 4
| 68.16
| 0.2667
| 790.6684
| 0.386
| 0.5
|
0 0
| 4
| 35
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C30H28N2O3/c1-5-34-30(33)26-20(4)32(25-8-6-7-23(25)26)29-24(17-31)27(21-13-9-18(2)10-14-21)28(35-29)22-15-11-19(3)12-16-22/h9-16H,5-8H2,1-4H3"
|
"InChIKey=IJHBCRFNBDIYBL-UHFFFAOYSA-N"
|
"D464CF47E6111660"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.895
| null | 152
|
"ester 35 unfavorable_heavy_atom_count 66.6667 furan 50"
|
"4709F331DE7E3AC3"
|
"[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([C:10](=[C:11]([O:12]2)[NH2:13])[C:14]#[N:15])[C:16]3=[CH:17][CH:18]=[C:19]([CH:20]=[CH:21]3)[CH3:22].[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH:44]([CH:45]4[CH2:46][CH2:47][CH2:48][C:49]4=O)[C:51]([CH3:53])=O>>[CH3:1][C:2]1=[CH:3][CH:4]=[C:5]([CH:6]=[CH:7]1)[C:8]2=[C:9]([C:10](=[C:11]([O:12]2)[N:13]3[C:49]4=[C:45]([C:44](=[C:51]3[CH3:53])[C:42]([O:41][CH2:40][CH3:39])=[O:43])[CH2:46][CH2:47][CH2:48]4)[C:14]#[N:15])[C:16]5=[CH:17][CH:18]=[C:19]([CH:20]=[CH:21]5)[CH3:22]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{11 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C19H16N2O/c1-12-3-7-14(8-4-12)17-16(11-20)19(21)22-18(17)15-9-5-13(2)6-10-15/h3-10H,21H2,1-2H3<>C30H28N2O3/c1-5-34-30(33)26-20(4)32(25-8-6-7-23(25)26)29-24(17-31)27(21-13-9-18(2)10-14-21)28(35-29)22-15-11-19(3)12-16-22/h9-16H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-INONLRKTDXRGKI-UHFFFAOYSA-N--IJHBCRFNBDIYBL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GELPGCJFWT-IJHBCRFNBD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NDNBNULEHXYUEWJPA-NUHFFFADPSCTJSA"
|
"14D6D2980024ED1A"
|
"CC1=CC=C(C=C1)C2=C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C"
|
ENAMINE2019Q4
|
"EN300-02777"
|
"InChI=1S/C19H16N2O/c1-12-3-7-14(8-4-12)17-16(11-20)19(21)22-18(17)15-9-5-13(2)6-10-15/h3-10H,21H2,1-2H3"
|
"InChIKey=INONLRKTDXRGKI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02777"
|
"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
| 236
|
"C82D54129D3BA315_A961F20330D4154C_1031_UN"
|
"C82D54129D3BA315"
|
"[N]3(C1=N[NH]C2=C1C=CC=C2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H19N3O2"
| 297.356
| 4
| 1
| 3
| 59.91
| 0.2941
| 416.7082
| 0.8254
| 0.3333
|
1 0
| 4
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C17H19N3O2/c1-5-22-17(21)15-10(2)11(3)20(12(15)4)16-13-8-6-7-9-14(13)18-19-16/h6-9H,5H2,1-4H3,(H,18,19)"
|
"InChIKey=UISRYJJIZURQTG-UHFFFAOYSA-N"
|
"C82D54129D3BA315"
| 0
| 2
| 0
|
""
|
"0 0 0 0 0 0"
| 4.033
| 3.612
| 35
|
"ester 35"
|
"7276B44C1546A6CF"
|
"[NH2:1][C:2]1=[N:3][NH:4][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2.[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]3([C:2]1=[N:3][NH:4][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[C:26](=[C:24]([C:23](=[C:29]3[CH3:31])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH3:25])[CH3:28]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)<>C17H19N3O2/c1-5-22-17(21)15-10(2)11(3)20(12(15)4)16-13-8-6-7-9-14(13)18-19-16/h6-9H,5H2,1-4H3,(H,18,19)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YDTDKKULPWTHRV-UHFFFAOYSA-N--UISRYJJIZURQTG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FTJLFYZOIL-UISRYJJIZU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KYXRZEVDWSHKFDSAO-NUHFFFADPSCTJSA"
|
"70AE074EE9953A6B"
|
"NC1=N[NH]C2=C1C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-02352"
|
"InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)"
|
"InChIKey=YDTDKKULPWTHRV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02352"
|
"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
| 237
|
"9815F301495CFE8A_EF35B2C1CAACE6D0_1031_UN"
|
"9815F301495CFE8A"
|
"[N]3(C1=N[NH]C2=C1C=CC=C2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H19N3O2"
| 309.367
| 4
| 1
| 3
| 59.91
| 0.3333
| 457.5477
| 0.8299
| 0.3333
|
1 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C18H19N3O2/c1-3-23-18(22)16-11(2)21(15-10-6-8-13(15)16)17-12-7-4-5-9-14(12)19-20-17/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,19,20)"
|
"InChIKey=WKRJHCCHPWEFCJ-UHFFFAOYSA-N"
|
"9815F301495CFE8A"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.841
| 3.652
| 35
|
"ester 35"
|
"BE3CA986B02A3788"
|
"[NH2:1][C:2]1=[N:3][NH:4][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2.[CH3:18][CH2:19][O:20][C:21](=[O:22])[CH:23]([CH:24]3[CH2:25][CH2:26][CH2:27][C:28]3=O)[C:30]([CH3:32])=O>>[N:1]3([C:2]1=[N:3][NH:4][C:6]2=[C:7]1[CH:8]=[CH:9][CH:10]=[CH:11]2)[C:28]4=[C:24]([C:23](=[C:30]3[CH3:32])[C:21]([O:20][CH2:19][CH3:18])=[O:22])[CH2:25][CH2:26][CH2:27]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!C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)<>C18H19N3O2/c1-3-23-18(22)16-11(2)21(15-10-6-8-13(15)16)17-12-7-4-5-9-14(12)19-20-17/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,19,20)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-YDTDKKULPWTHRV-UHFFFAOYSA-N--WKRJHCCHPWEFCJ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XBDMFKXRFG-WKRJHCCHPW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=RDQQOIFLOJXIMXXHV-NUHFFFADPSCTJSA"
|
"70AE074EE9953A6B"
|
"NC1=N[NH]C2=C1C=CC=C2"
|
ENAMINE2019Q4
|
"EN300-02352"
|
"InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)"
|
"InChIKey=YDTDKKULPWTHRV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02352"
|
"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
| 238
|
"2F320D50F22FFC06_4406E2B81629E49A_1031_UN"
|
"2F320D50F22FFC06"
|
"[N]3(C2=NC1=C(CCCC1)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C17H22N2O2S"
| 318.433
| 4
| 0
| 4
| 72.36
| 0.5294
| 419.4631
| 0.7797
| 0
|
1 0
| 4
| 22
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H22N2O2S/c1-5-21-16(20)15-10(2)11(3)19(12(15)4)17-18-13-8-6-7-9-14(13)22-17/h5-9H2,1-4H3"
|
"InChIKey=KQNDYKQNWUUHHV-UHFFFAOYSA-N"
|
"2F320D50F22FFC06"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.721
| null | 35
|
"ester 35"
|
"34C5F033E4EC392F"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8][CH2:9]1)[S:10]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]([CH3:28])[C:29]([CH3:31])=O)[C:32]([CH3:34])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8][CH2:9]1)[S:10]2)[C:29](=[C:27]([C:26](=[C:32]3[CH3:34])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH3:28])[CH3:31]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)<>C17H22N2O2S/c1-5-21-16(20)15-10(2)11(3)19(12(15)4)17-18-13-8-6-7-9-14(13)22-17/h5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-SMWAOXCEPHEGFV-UHFFFAOYSA-N--KQNDYKQNWUUHHV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ISARTASSDA-KQNDYKQNWU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=DXAMYGZNGSAZASWSW-NUHFFFADPSCTJSA"
|
"9DC917F5CF68CBBD"
|
"NC2=NC1=C(CCCC1)S2"
|
ENAMINE2019Q4
|
"EN300-02259"
|
"InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)"
|
"InChIKey=SMWAOXCEPHEGFV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02259"
|
"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
| 239
|
"135C4F59DDFB8D85_0252A27AEC511706_1031_UN"
|
"135C4F59DDFB8D85"
|
"[N]3(C2=NC1=C(CCCC1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C18H22N2O2S"
| 330.444
| 4
| 0
| 4
| 72.36
| 0.5556
| 460.3025
| 0.7751
| 0
|
1 0
| 4
| 23
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C18H22N2O2S/c1-3-22-17(21)16-11(2)20(14-9-6-7-12(14)16)18-19-13-8-4-5-10-15(13)23-18/h3-10H2,1-2H3"
|
"InChIKey=KIFAXCCSDGUNGS-UHFFFAOYSA-N"
|
"135C4F59DDFB8D85"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.529
| null | 35
|
"ester 35"
|
"49D47992AF4C1818"
|
"[NH2:1][C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8][CH2:9]1)[S:10]2.[CH3:21][CH2:22][O:23][C:24](=[O:25])[CH:26]([CH:27]3[CH2:28][CH2:29][CH2:30][C:31]3=O)[C:33]([CH3:35])=O>>[N:1]3([C:2]2=[N:3][C:4]1=[C:5]([CH2:6][CH2:7][CH2:8][CH2:9]1)[S:10]2)[C:31]4=[C:27]([C:26](=[C:33]3[CH3:35])[C:24]([O:23][CH2:22][CH3:21])=[O:25])[CH2:28][CH2:29][CH2:30]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)<>C18H22N2O2S/c1-3-22-17(21)16-11(2)20(14-9-6-7-12(14)16)18-19-13-8-4-5-10-15(13)23-18/h3-10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-SMWAOXCEPHEGFV-UHFFFAOYSA-N--KIFAXCCSDGUNGS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ACOXHVHQLP-KIFAXCCSDG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=JOCDHNXZROMQECMLU-NUHFFFADPSCTJSA"
|
"9DC917F5CF68CBBD"
|
"NC2=NC1=C(CCCC1)S2"
|
ENAMINE2019Q4
|
"EN300-02259"
|
"InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)"
|
"InChIKey=SMWAOXCEPHEGFV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02259"
|
"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
| 240
|
"442081ADD821EBF7_76D9E0DCB9B0EDCA_1031_UN"
|
"442081ADD821EBF7"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3=CC=C(C)O3"
|
"C22H25NO5S"
| 415.5032
| 8
| 0
| 6
| 98.91
| 0.3636
| 601.7517
| 0.5282
| 0
|
0 0
| 6
| 29
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C22H25NO5S/c1-7-26-21(24)18-13(4)14(5)23(15(18)6)20-19(22(25)27-8-2)16(11-29-20)17-10-9-12(3)28-17/h9-11H,7-8H2,1-6H3"
|
"InChIKey=WQNULHIRYPDIKH-UHFFFAOYSA-N"
|
"442081ADD821EBF7"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.082
| null | 147
|
"ester 70 unfavorable_heavy_atom_count 26.6667 furan 50"
|
"FD31C70E13E67448"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][CH:14]=[C:15]([CH3:16])[O:17]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:39](=[C:37]([C:36](=[C:42]1[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41])[S:9][CH:10]=[C:11]2[C:12]3=[CH:13][CH:14]=[C:15]([CH3:16])[O:17]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3<>C22H25NO5S/c1-7-26-21(24)18-13(4)14(5)23(15(18)6)20-19(22(25)27-8-2)16(11-29-20)17-10-9-12(3)28-17/h9-11H,7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BGFHMNNBBDLFDU-UHFFFAOYSA-N--WQNULHIRYPDIKH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MDJSUCUDYY-WQNULHIRYP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZWRYZHFTZJRLLRNZX-NUHFFFADPSCTJSA"
|
"AF16159160F1C2ED"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=C(C)O2"
|
ENAMINE2019Q4
|
"EN300-05521"
|
"InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3"
|
"InChIKey=BGFHMNNBBDLFDU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05521"
|
"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
| 241
|
"81BA71C741BCA396_308DA01E43C81E56_1031_UN"
|
"81BA71C741BCA396"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4=CC=C(C)O4"
|
"C23H25NO5S"
| 427.5142
| 8
| 0
| 6
| 98.91
| 0.3913
| 645.083
| 0.5188
| 0
|
0 0
| 6
| 30
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C23H25NO5S/c1-5-27-22(25)19-14(4)24(17-9-7-8-15(17)19)21-20(23(26)28-6-2)16(12-30-21)18-11-10-13(3)29-18/h10-12H,5-9H2,1-4H3"
|
"InChIKey=RXYSGUWYYXLSEP-UHFFFAOYSA-N"
|
"81BA71C741BCA396"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.89
| null | 153
|
"ester 70 unfavorable_heavy_atom_count 33.3333 furan 50"
|
"67F287218162B2F7"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[C:12]2=[CH:13][CH:14]=[C:15]([CH3:16])[O:17]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:41]2=[C:37]([C:36](=[C:43]1[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]2)[S:9][CH:10]=[C:11]3[C:12]4=[CH:13][CH:14]=[C:15]([CH3:16])[O:17]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3<>C23H25NO5S/c1-5-27-22(25)19-14(4)24(17-9-7-8-15(17)19)21-20(23(26)28-6-2)16(12-30-21)18-11-10-13(3)29-18/h10-12H,5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BGFHMNNBBDLFDU-UHFFFAOYSA-N--RXYSGUWYYXLSEP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MKVRYMZKGQ-RXYSGUWYYX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZXQCJCGZHPMSKQIQX-NUHFFFADPSCTJSA"
|
"AF16159160F1C2ED"
|
"CCOC(=O)C1=C(N)SC=C1C2=CC=C(C)O2"
|
ENAMINE2019Q4
|
"EN300-05521"
|
"InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3"
|
"InChIKey=BGFHMNNBBDLFDU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05521"
|
"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
| 242
|
"E489758FBE6B205B_4AB1E61232593ED7_1031_UN"
|
"E489758FBE6B205B"
|
"[N]3(C2=NN=C(SCC1=CC=CC=C1)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H21N3O2S2"
| 387.5138
| 7
| 0
| 6
| 110.55
| 0.3158
| 475.7006
| 0.5518
| 0.3333
|
2 0
| 6
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H21N3O2S2/c1-5-24-17(23)16-12(2)13(3)22(14(16)4)18-20-21-19(26-18)25-11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3"
|
"InChIKey=OBFRRYFGFLQXLP-UHFFFAOYSA-N"
|
"E489758FBE6B205B"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.053
| null | 112
|
"plus 50 alkylthio_N_aromatic 20 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"07461A1A9D1EFCC0"
|
"[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1)[S:14]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1)[S:14]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)<>C19H21N3O2S2/c1-5-24-17(23)16-12(2)13(3)22(14(16)4)18-20-21-19(26-18)25-11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-BHIGBGKIAJJBGD-UHFFFAOYSA-N--OBFRRYFGFLQXLP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LCYOQBPTCR-OBFRRYFGFL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YJFHEMBFPMTJQGMOL-NUHFFFADPSCTJSA"
|
"937E135FEB1811F0"
|
"NC2=NN=C(SCC1=CC=CC=C1)S2"
|
ENAMINE2019Q4
|
"EN300-02885"
|
"InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)"
|
"InChIKey=BHIGBGKIAJJBGD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02885"
|
"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
| 243
|
"75BFF5CC9A03478F_0CE5A6D0C821CD4B_1031_UN"
|
"75BFF5CC9A03478F"
|
"[N]3(C2=NN=C(SCC1=CC=CC=C1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H21N3O2S2"
| 399.5248
| 7
| 0
| 6
| 110.55
| 0.35
| 517.4553
| 0.5489
| 0.3333
|
2 0
| 6
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H21N3O2S2/c1-3-25-18(24)17-13(2)23(16-11-7-10-15(16)17)19-21-22-20(27-19)26-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3"
|
"InChIKey=DBABTLJECHRBSY-UHFFFAOYSA-N"
|
"75BFF5CC9A03478F"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.861
| null | 118
|
"plus 50 alkylthio_N_aromatic 20 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"CF349A93F84E84AB"
|
"[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1)[S:14]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[CH:9][CH:10]=[CH:11][CH:12]=[CH:13]1)[S:14]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)<>C20H21N3O2S2/c1-3-25-18(24)17-13(2)23(16-11-7-10-15(16)17)19-21-22-20(27-19)26-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-BHIGBGKIAJJBGD-UHFFFAOYSA-N--DBABTLJECHRBSY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-WUDYHFYWHJ-DBABTLJECH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IWXSBGBMRPVSAWGNQ-NUHFFFADPSCTJSA"
|
"937E135FEB1811F0"
|
"NC2=NN=C(SCC1=CC=CC=C1)S2"
|
ENAMINE2019Q4
|
"EN300-02885"
|
"InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)"
|
"InChIKey=BHIGBGKIAJJBGD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02885"
|
"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
| 244
|
"B3DBDFC6E17D9621_8F69C3586E059A89_1031_UN"
|
"B3DBDFC6E17D9621"
|
"COC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC3=C2CCCC3"
|
"C20H25NO4S"
| 375.4818
| 6
| 0
| 5
| 85.77
| 0.5
| 541.9042
| 0.6979
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4S/c1-6-25-20(23)16-11(2)12(3)21(13(16)4)18-17(19(22)24-5)14-9-7-8-10-15(14)26-18/h6-10H2,1-5H3"
|
"InChIKey=RMRZOOYQESDHMV-UHFFFAOYSA-N"
|
"B3DBDFC6E17D9621"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.237
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"D1BCF9AB59FD6D96"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][C:9]2=[C:10]1[CH2:11][CH2:12][CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]2=[C:6]([N:7]1[C:36](=[C:34]([C:33](=[C:39]1[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38])[S:8][C:9]3=[C:10]2[CH2:11][CH2:12][CH2:13][CH2:14]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25NO4S/c1-6-25-20(23)16-11(2)12(3)21(13(16)4)18-17(19(22)24-5)14-9-7-8-10-15(14)26-18/h6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-DKYYKIHEIOOWRB-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--RMRZOOYQESDHMV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VYAVJELCYM-RMRZOOYQES-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BQGOMVSYKBVJKFPCF-NUHFFFADPSCTJSA"
|
"56A63615B744B5AE"
|
"COC(=O)C1=C(N)SC2=C1CCCC2"
|
ENAMINE2019Q4
|
"EN300-05522"
|
"InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3"
|
"InChIKey=DKYYKIHEIOOWRB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05522"
|
"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
| 245
|
"84F85A205F3973DD_C93D839A947D6915_1031_UN"
|
"84F85A205F3973DD"
|
"COC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC4=C3CCCC4"
|
"C21H25NO4S"
| 387.4928
| 6
| 0
| 5
| 85.77
| 0.5238
| 584.5289
| 0.6859
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H25NO4S/c1-4-26-21(24)17-12(2)22(15-10-7-9-13(15)17)19-18(20(23)25-3)14-8-5-6-11-16(14)27-19/h4-11H2,1-3H3"
|
"InChIKey=SCUURKNKHBATKA-UHFFFAOYSA-N"
|
"84F85A205F3973DD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.045
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"819A6FB4541F1D5F"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][C:9]2=[C:10]1[CH2:11][CH2:12][CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]3=[C:6]([N:7]1[C:38]2=[C:34]([C:33](=[C:40]1[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]2)[S:8][C:9]4=[C:10]3[CH2:11][CH2:12][CH2:13][CH2:14]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25NO4S/c1-4-26-21(24)17-12(2)22(15-10-7-9-13(15)17)19-18(20(23)25-3)14-8-5-6-11-16(14)27-19/h4-11H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-DKYYKIHEIOOWRB-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--SCUURKNKHBATKA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OMOVQDMDHW-SCUURKNKHB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CVWUARJTEUKLADAKY-NUHFFFADPSCTJSA"
|
"56A63615B744B5AE"
|
"COC(=O)C1=C(N)SC2=C1CCCC2"
|
ENAMINE2019Q4
|
"EN300-05522"
|
"InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3"
|
"InChIKey=DKYYKIHEIOOWRB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05522"
|
"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
| 246
|
"0C810EF09338ED39_E8C6DBFEF105A883_1031_UN"
|
"0C810EF09338ED39"
|
"COC(=O)C1=C(C(=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C(=O)OC)CBr"
|
"C19H22BrNO6S"
| 472.3499
| 9
| 0
| 7
| 112.07
| 0.4211
| 604.9729
| 0.2547
| 0
|
0 0
| 7
| 28
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H22BrNO6S/c1-7-27-18(23)13-9(2)10(3)21(11(13)4)16-14(17(22)25-5)12(8-20)15(28-16)19(24)26-6/h7-8H2,1-6H3"
|
"InChIKey=CIMJHBJPWWVLMR-UHFFFAOYSA-N"
|
"0C810EF09338ED39"
| 0
| null | 0
|
""
|
"1 0 0 0 0 0"
| 3.108
| null | 259
|
"ester 105 alkyl_halide 100 unfavorable_heavy_atom_count 20 bromine 34"
|
"E3898C3FAEE8E5E2"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([C:7](=[C:8]([S:9]1)[NH2:10])[C:11](=[O:12])[O:13][CH3:14])[CH2:15][Br:16].[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][O:2][C:3](=[O:4])[C:5]1=[C:6]([C:7](=[C:8]([S:9]1)[N:10]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37])[C:11](=[O:12])[O:13][CH3:14])[CH2:15][Br:16]"
|
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!C9H10BrNO4S/c1-14-8(12)5-4(3-10)6(9(13)15-2)16-7(5)11/h3,11H2,1-2H3<>C19H22BrNO6S/c1-7-27-18(23)13-9(2)10(3)21(11(13)4)16-14(17(22)25-5)12(8-20)15(28-16)19(24)26-6/h7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NMSHYUGFGVPXST-UHFFFAOYSA-N--CIMJHBJPWWVLMR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PFCYXZORMN-CIMJHBJPWW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=TWQQFFKWRFBEEVGXQ-NUHFFFADPSCTJSA"
|
"31092EB3284487A4"
|
"COC(=O)C1=C(C(=C(S1)N)C(=O)OC)CBr"
|
ENAMINE2019Q4
|
"EN300-04841"
|
"InChI=1S/C9H10BrNO4S/c1-14-8(12)5-4(3-10)6(9(13)15-2)16-7(5)11/h3,11H2,1-2H3"
|
"InChIKey=NMSHYUGFGVPXST-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04841"
|
"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
| 247
|
"C45F2115797BF056_AE929B3C0B7D5B1F_1031_UN"
|
"C45F2115797BF056"
|
"COC(=O)C1=C(C(=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(=O)OC)CBr"
|
"C20H22BrNO6S"
| 484.3609
| 9
| 0
| 7
| 112.07
| 0.45
| 648.461
| 0.2486
| 0
|
0 0
| 7
| 29
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H22BrNO6S/c1-5-28-19(24)14-10(2)22(13-8-6-7-11(13)14)17-15(18(23)26-3)12(9-21)16(29-17)20(25)27-4/h5-9H2,1-4H3"
|
"InChIKey=IEWCFLHRBGCNQN-UHFFFAOYSA-N"
|
"C45F2115797BF056"
| 0
| null | 0
|
""
|
"1 0 0 0 0 0"
| 2.916
| null | 266
|
"ester 105 alkyl_halide 100 unfavorable_heavy_atom_count 26.6667 bromine 34"
|
"4C59B22DF3157767"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([C:7](=[C:8]([S:9]1)[NH2:10])[C:11](=[O:12])[O:13][CH3:14])[CH2:15][Br:16].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]2[CH2:34][CH2:35][CH2:36][C:37]2=O)[C:39]([CH3:41])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([C:7](=[C:8]([S:9]1)[N:10]2[C:37]3=[C:33]([C:32](=[C:39]2[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]3)[C:11](=[O:12])[O:13][CH3:14])[CH2:15][Br:16]"
|
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!C9H10BrNO4S/c1-14-8(12)5-4(3-10)6(9(13)15-2)16-7(5)11/h3,11H2,1-2H3<>C20H22BrNO6S/c1-5-28-19(24)14-10(2)22(13-8-6-7-11(13)14)17-15(18(23)26-3)12(9-21)16(29-17)20(25)27-4/h5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NMSHYUGFGVPXST-UHFFFAOYSA-N--IEWCFLHRBGCNQN-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HEXHYSMENH-IEWCFLHRBG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=GDUWFADXVZHWIZBWE-NUHFFFADPSCTJSA"
|
"31092EB3284487A4"
|
"COC(=O)C1=C(C(=C(S1)N)C(=O)OC)CBr"
|
ENAMINE2019Q4
|
"EN300-04841"
|
"InChI=1S/C9H10BrNO4S/c1-14-8(12)5-4(3-10)6(9(13)15-2)16-7(5)11/h3,11H2,1-2H3"
|
"InChIKey=NMSHYUGFGVPXST-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04841"
|
"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
| 248
|
"47BFFE16265B26FA_4ED8892B2A2AAC94_1031_UN"
|
"47BFFE16265B26FA"
|
"[N]2(C1=C(C=CS1)C#N)C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H16N2O2S"
| 288.3636
| 4
| 0
| 4
| 83.26
| 0.3333
| 419.3417
| 0.778
| 0
|
0 0
| 4
| 20
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H16N2O2S/c1-5-19-15(18)13-9(2)10(3)17(11(13)4)14-12(8-16)6-7-20-14/h6-7H,5H2,1-4H3"
|
"InChIKey=LHGXBKHOGFVGPD-UHFFFAOYSA-N"
|
"47BFFE16265B26FA"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.652
| null | 35
|
"ester 35"
|
"834EEA0ECD39C2C1"
|
"[NH2:1][C:2]1=[C:3]([CH:4]=[CH:5][S:6]1)[C:7]#[N: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=[C:3]([CH:4]=[CH:5][S:6]1)[C:7]#[N: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!C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2<>C15H16N2O2S/c1-5-19-15(18)13-9(2)10(3)17(11(13)4)14-12(8-16)6-7-20-14/h6-7H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XVGHZFWFGXDIOU-UHFFFAOYSA-N--LHGXBKHOGFVGPD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FAZZDPVUUK-LHGXBKHOGF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UOJOMDCIINLZCVREM-NUHFFFADPSCTJSA"
|
"97177C66F36B83B3"
|
"NC1=C(C=CS1)C#N"
|
ENAMINE2019Q4
|
"EN300-08146"
|
"InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2"
|
"InChIKey=XVGHZFWFGXDIOU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08146"
|
"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
| 249
|
"E8E6632CCCBFD339_088CC9E9D0525F08_1031_UN"
|
"E8E6632CCCBFD339"
|
"[N]2(C1=C(C=CS1)C#N)C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H16N2O2S"
| 300.3746
| 4
| 0
| 4
| 83.26
| 0.375
| 460.4384
| 0.7804
| 0
|
0 0
| 4
| 21
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H16N2O2S/c1-3-20-16(19)14-10(2)18(13-6-4-5-12(13)14)15-11(9-17)7-8-21-15/h7-8H,3-6H2,1-2H3"
|
"InChIKey=OFBFLLFCQVTOLT-UHFFFAOYSA-N"
|
"E8E6632CCCBFD339"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.46
| null | 35
|
"ester 35"
|
"B2801F60925BF2F4"
|
"[NH2:1][C:2]1=[C:3]([CH:4]=[CH:5][S:6]1)[C:7]#[N: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=[C:3]([CH:4]=[CH:5][S:6]1)[C:7]#[N: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!C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2<>C16H16N2O2S/c1-3-20-16(19)14-10(2)18(13-6-4-5-12(13)14)15-11(9-17)7-8-21-15/h7-8H,3-6H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XVGHZFWFGXDIOU-UHFFFAOYSA-N--OFBFLLFCQVTOLT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GETCXPBBWS-OFBFLLFCQV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZQFHQAKQDDTVQRFYZ-NUHFFFADPSCTJSA"
|
"97177C66F36B83B3"
|
"NC1=C(C=CS1)C#N"
|
ENAMINE2019Q4
|
"EN300-08146"
|
"InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2"
|
"InChIKey=XVGHZFWFGXDIOU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08146"
|
"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
| 250
|
"365BA9D69FDDE5EC_1BE99D4296A49E0F_1031_UN"
|
"365BA9D69FDDE5EC"
|
"COC1=CC(=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)O"
|
"C20H22N2O4S"
| 386.4648
| 6
| 1
| 6
| 101.82
| 0.3
| 522.2102
| 0.6648
| 0.3333
|
1 0
| 6
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H22N2O4S/c1-6-26-19(24)18-11(2)12(3)22(13(18)4)20-21-16(10-27-20)15-8-7-14(25-5)9-17(15)23/h7-10,23H,6H2,1-5H3"
|
"InChIKey=IXICBUJCLAVLKL-UHFFFAOYSA-N"
|
"365BA9D69FDDE5EC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.927
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"EEBD9DDF523EABAF"
|
"[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[OH:15].[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=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:34](=[C:32]([C:31](=[C:37]3[CH3:39])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH3:33])[CH3:36])[OH:15]"
|
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/C10H10N2O2S/c1-14-6-2-3-7(9(13)4-6)8-5-15-10(11)12-8/h2-5,13H,1H3,(H2,11,12)!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H22N2O4S/c1-6-26-19(24)18-11(2)12(3)22(13(18)4)20-21-16(10-27-20)15-8-7-14(25-5)9-17(15)23/h7-10,23H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CYMNSEWJAXMDRV-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--IXICBUJCLAVLKL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BVYNUBNHFN-IXICBUJCLA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ISFLICYYWZAMESFPE-NUHFFFADPSCTJSA"
|
"C226680F4FE5B128"
|
"COC1=CC(=C(C=C1)C2=CSC(=N2)N)O"
|
ENAMINE2019Q4
|
"EN300-02767"
|
"InChI=1S/C10H10N2O2S/c1-14-6-2-3-7(9(13)4-6)8-5-15-10(11)12-8/h2-5,13H,1H3,(H2,11,12)"
|
"InChIKey=CYMNSEWJAXMDRV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02767"
|
"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
| 251
|
"143082457D269D6C_5DBDDD806CDC6D93_1031_UN"
|
"143082457D269D6C"
|
"COC1=CC(=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)O"
|
"C21H22N2O4S"
| 398.4758
| 6
| 1
| 6
| 101.82
| 0.3333
| 564.5237
| 0.6543
| 0.3333
|
1 0
| 6
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H22N2O4S/c1-4-27-20(25)19-12(2)23(17-7-5-6-15(17)19)21-22-16(11-28-21)14-9-8-13(26-3)10-18(14)24/h8-11,24H,4-7H2,1-3H3"
|
"InChIKey=OUQBWHVIIPKYFO-UHFFFAOYSA-N"
|
"143082457D269D6C"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.735
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"EBB9B2152D22AE95"
|
"[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14])[OH:15].[CH3:26][CH2:27][O:28][C:29](=[O:30])[CH:31]([CH:32]3[CH2:33][CH2:34][CH2:35][C:36]3=O)[C:38]([CH3:40])=O>>[CH3:1][O:2][C:3]1=[CH:4][C:5](=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C:36]4=[C:32]([C:31](=[C:38]3[CH3:40])[C:29]([O:28][CH2:27][CH3:26])=[O:30])[CH2:33][CH2:34][CH2:35]4)[OH:15]"
|
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/C10H10N2O2S/c1-14-6-2-3-7(9(13)4-6)8-5-15-10(11)12-8/h2-5,13H,1H3,(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<>C21H22N2O4S/c1-4-27-20(25)19-12(2)23(17-7-5-6-15(17)19)21-22-16(11-28-21)14-9-8-13(26-3)10-18(14)24/h8-11,24H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CYMNSEWJAXMDRV-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--OUQBWHVIIPKYFO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FOUHOALKHZ-OUQBWHVIIP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FEGRPGMLSJOGEDUTQ-NUHFFFADPSCTJSA"
|
"C226680F4FE5B128"
|
"COC1=CC(=C(C=C1)C2=CSC(=N2)N)O"
|
ENAMINE2019Q4
|
"EN300-02767"
|
"InChI=1S/C10H10N2O2S/c1-14-6-2-3-7(9(13)4-6)8-5-15-10(11)12-8/h2-5,13H,1H3,(H2,11,12)"
|
"InChIKey=CYMNSEWJAXMDRV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02767"
|
"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
| 252
|
"5E55E6BE70AB7870_B5309810B340D1FF_1031_UN"
|
"5E55E6BE70AB7870"
|
"CCOC(=O)C1=C(C(=C(S1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C#N)C"
|
"C19H22N2O4S"
| 374.4538
| 7
| 0
| 6
| 109.56
| 0.4211
| 589.3333
| 0.6705
| 0
|
0 0
| 6
| 26
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H22N2O4S/c1-7-24-18(22)15-10(3)12(5)21(13(15)6)17-14(9-20)11(4)16(26-17)19(23)25-8-2/h7-8H2,1-6H3"
|
"InChIKey=NBPGOAQWWTUPSB-UHFFFAOYSA-N"
|
"5E55E6BE70AB7870"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.743
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"1336AAD8A42C423C"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[NH2:11])[C:12]#[N:13])[CH3:14].[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]([C:8](=[C:9]([S:10]1)[N:11]2[C:33](=[C:31]([C:30](=[C:36]2[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[C:12]#[N:13])[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3<>C19H22N2O4S/c1-7-24-18(22)15-10(3)12(5)21(13(15)6)17-14(9-20)11(4)16(26-17)19(23)25-8-2/h7-8H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NCCMCRFYSZRBBG-UHFFFAOYSA-N--NBPGOAQWWTUPSB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-OLWYXQKUHX-NBPGOAQWWT-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UVFWADAKFXFYQDHQP-NUHFFFADPSCTJSA"
|
"6CFF6D5D6A01FED8"
|
"CCOC(=O)C1=C(C(=C(S1)N)C#N)C"
|
ENAMINE2019Q4
|
"EN300-02949"
|
"InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3"
|
"InChIKey=NCCMCRFYSZRBBG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02949"
|
"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
| 253
|
"68DC7C75FD2BA5BF_F364D8D249382263_1031_UN"
|
"68DC7C75FD2BA5BF"
|
"CCOC(=O)C1=C(C(=C(S1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C#N)C"
|
"C20H22N2O4S"
| 386.4648
| 7
| 0
| 6
| 109.56
| 0.45
| 632.7164
| 0.6583
| 0
|
0 0
| 6
| 27
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H22N2O4S/c1-5-25-19(23)16-12(4)22(15-9-7-8-13(15)16)18-14(10-21)11(3)17(27-18)20(24)26-6-2/h5-9H2,1-4H3"
|
"InChIKey=XRPAJGIFDGETAE-UHFFFAOYSA-N"
|
"68DC7C75FD2BA5BF"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.551
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"45B8407366DED23A"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([C:8](=[C:9]([S:10]1)[NH2:11])[C:12]#[N:13])[CH3:14].[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]([C:8](=[C:9]([S:10]1)[N:11]2[C:35]3=[C:31]([C:30](=[C:37]2[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]3)[C:12]#[N:13])[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3<>C20H22N2O4S/c1-5-25-19(23)16-12(4)22(15-9-7-8-13(15)16)18-14(10-21)11(3)17(27-18)20(24)26-6-2/h5-9H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NCCMCRFYSZRBBG-UHFFFAOYSA-N--XRPAJGIFDGETAE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SQTRUIIWLK-XRPAJGIFDG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZVPYEUGSORRPFQYJK-NUHFFFADPSCTJSA"
|
"6CFF6D5D6A01FED8"
|
"CCOC(=O)C1=C(C(=C(S1)N)C#N)C"
|
ENAMINE2019Q4
|
"EN300-02949"
|
"InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3"
|
"InChIKey=NCCMCRFYSZRBBG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02949"
|
"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
| 254
|
"806B1D9F361044C4_5C08EF74546AF3B7_1031_UN"
|
"806B1D9F361044C4"
|
"[N]3(C2=NN=C(SCC1=C(C=CC=C1)F)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C19H20FN3O2S2"
| 405.5043
| 7
| 0
| 7
| 110.55
| 0.3158
| 515.3464
| 0.5279
| 0.3333
|
2 0
| 7
| 27
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C19H20FN3O2S2/c1-5-25-17(24)16-11(2)12(3)23(13(16)4)18-21-22-19(27-18)26-10-14-8-6-7-9-15(14)20/h6-9H,5,10H2,1-4H3"
|
"InChIKey=QLPNFUDXNKKFQW-UHFFFAOYSA-N"
|
"806B1D9F361044C4"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.214
| null | 118
|
"plus 50 alkylthio_N_aromatic 20 ester 35 unfavorable_heavy_atom_count 13.3333"
|
"B9BDA8947094F47D"
|
"[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[C:9]([CH:10]=[CH:11][CH:12]=[CH:13]1)[F:14])[S:15]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[C:9]([CH:10]=[CH:11][CH:12]=[CH:13]1)[F:14])[S:15]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H8FN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)<>C19H20FN3O2S2/c1-5-25-17(24)16-11(2)12(3)23(13(16)4)18-21-22-19(27-18)26-10-14-8-6-7-9-15(14)20/h6-9H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-IDUVACIKPBPMOZ-UHFFFAOYSA-N--QLPNFUDXNKKFQW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HXTLBLMMCM-QLPNFUDXNK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XWORZOXXMUZPACZFE-NUHFFFADPSCTJSA"
|
"85C71A398D2BDC90"
|
"NC2=NN=C(SCC1=C(C=CC=C1)F)S2"
|
ENAMINE2019Q4
|
"EN300-04884"
|
"InChI=1S/C9H8FN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)"
|
"InChIKey=IDUVACIKPBPMOZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04884"
|
"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
| 255
|
"3472B0D71D497030_1A5CAFB6AE12002B_1031_UN"
|
"3472B0D71D497030"
|
"[N]3(C2=NN=C(SCC1=C(C=CC=C1)F)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C20H20FN3O2S2"
| 417.5153
| 7
| 0
| 7
| 110.55
| 0.35
| 557.5438
| 0.5249
| 0.3333
|
2 0
| 7
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C20H20FN3O2S2/c1-3-26-18(25)17-12(2)24(16-10-6-8-14(16)17)19-22-23-20(28-19)27-11-13-7-4-5-9-15(13)21/h4-5,7,9H,3,6,8,10-11H2,1-2H3"
|
"InChIKey=JYLGKJJMWKBVLU-UHFFFAOYSA-N"
|
"3472B0D71D497030"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.022
| null | 125
|
"plus 50 alkylthio_N_aromatic 20 ester 35 unfavorable_heavy_atom_count 20"
|
"E5739C312901C094"
|
"[NH2:1][C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[C:9]([CH:10]=[CH:11][CH:12]=[CH:13]1)[F:14])[S:15]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([C:2]2=[N:3][N:4]=[C:5]([S:6][CH2:7][C:8]1=[C:9]([CH:10]=[CH:11][CH:12]=[CH:13]1)[F:14])[S:15]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H8FN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)<>C20H20FN3O2S2/c1-3-26-18(25)17-12(2)24(16-10-6-8-14(16)17)19-22-23-20(28-19)27-11-13-7-4-5-9-15(13)21/h4-5,7,9H,3,6,8,10-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-IDUVACIKPBPMOZ-UHFFFAOYSA-N--JYLGKJJMWKBVLU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BJPNFMXEAN-JYLGKJJMWK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WWTUPLGUUIXSQROLP-NUHFFFADPSCTJSA"
|
"85C71A398D2BDC90"
|
"NC2=NN=C(SCC1=C(C=CC=C1)F)S2"
|
ENAMINE2019Q4
|
"EN300-04884"
|
"InChI=1S/C9H8FN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)"
|
"InChIKey=IDUVACIKPBPMOZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04884"
|
"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
| 256
|
"4D7049BAE97D05AC_E043C7DB5B2EB7D0_1031_UN"
|
"4D7049BAE97D05AC"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=C(C=C2)OC)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C26H30N2O6S"
| 498.5928
| 10
| 1
| 7
| 124.1
| 0.3462
| 758.124
| 0.4396
| 0.3333
|
0 0
| 8
| 35
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C26H30N2O6S/c1-8-33-25(30)20-14(3)16(5)28(17(20)6)24-21(26(31)34-9-2)15(4)22(35-24)23(29)27-18-10-12-19(32-7)13-11-18/h10-13H,8-9H2,1-7H3,(H,27,29)"
|
"InChIKey=IJCDMSCUKQAVHM-UHFFFAOYSA-N"
|
"4D7049BAE97D05AC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.906
| null | 162
|
"aniline_acyl_newd 25 ester 70 unfavorable_heavy_atom_count 66.6667"
|
"F546A95D13A97911"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][C:15]2=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]2)[O:21][CH3:22])[NH2:23].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]([CH3:49])[C:50]([CH3:52])=O)[C:53]([CH3:55])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][C:15]2=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]2)[O:21][CH3:22])[N:23]3[C:50](=[C:48]([C:47](=[C:53]3[CH3:55])[C:45]([O:44][CH2:43][CH3:42])=[O:46])[CH3:49])[CH3:52]"
|
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!C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)<>C26H30N2O6S/c1-8-33-25(30)20-14(3)16(5)28(17(20)6)24-21(26(31)34-9-2)15(4)22(35-24)23(29)27-18-10-12-19(32-7)13-11-18/h10-13H,8-9H2,1-7H3,(H,27,29)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-GMDIHVABFGQCSB-UHFFFAOYSA-N--IJCDMSCUKQAVHM-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VXCLMDCHPA-IJCDMSCUKQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QSTURHSZKYOVJTSGE-NUHFFFADPSCTJSA"
|
"398C3296826F98F7"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=C(C=C2)OC)N"
|
ENAMINE2019Q4
|
"EN300-04585"
|
"InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)"
|
"InChIKey=GMDIHVABFGQCSB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04585"
|
"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
| 257
|
"E527CBC750610182_A6178719A156444C_1031_UN"
|
"E527CBC750610182"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=C(C=C2)OC)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C27H30N2O6S"
| 510.6038
| 10
| 1
| 7
| 124.1
| 0.3704
| 803.1334
| 0.4307
| 0.3333
|
0 0
| 8
| 36
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C27H30N2O6S/c1-6-34-26(31)21-15(3)23(24(30)28-17-11-13-18(33-5)14-12-17)36-25(21)29-16(4)22(27(32)35-7-2)19-9-8-10-20(19)29/h11-14H,6-10H2,1-5H3,(H,28,30)"
|
"InChIKey=IFPABMFMXNHSDF-UHFFFAOYSA-N"
|
"E527CBC750610182"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.714
| null | 168
|
"aniline_acyl_newd 25 ester 70 unfavorable_heavy_atom_count 73.3333"
|
"D8B0212E03288E92"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][C:15]2=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]2)[O:21][CH3:22])[NH2:23].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH:47]([CH:48]3[CH2:49][CH2:50][CH2:51][C:52]3=O)[C:54]([CH3:56])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[C:10]1[CH3:11])[C:12](=[O:13])[NH:14][C:15]2=[CH:16][CH:17]=[C:18]([CH:19]=[CH:20]2)[O:21][CH3:22])[N:23]3[C:52]4=[C:48]([C:47](=[C:54]3[CH3:56])[C:45]([O:44][CH2:43][CH3:42])=[O:46])[CH2:49][CH2:50][CH2:51]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)<>C27H30N2O6S/c1-6-34-26(31)21-15(3)23(24(30)28-17-11-13-18(33-5)14-12-17)36-25(21)29-16(4)22(27(32)35-7-2)19-9-8-10-20(19)29/h11-14H,6-10H2,1-5H3,(H,28,30)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-GMDIHVABFGQCSB-UHFFFAOYSA-N--IFPABMFMXNHSDF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QFYXTWWOXX-IFPABMFMXN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=NVYWNBNEURBNCMSOQ-NUHFFFADPSCTJSA"
|
"398C3296826F98F7"
|
"CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=C(C=C2)OC)N"
|
ENAMINE2019Q4
|
"EN300-04585"
|
"InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-5-7-11(21-3)8-6-10/h5-8H,4,17H2,1-3H3,(H,18,19)"
|
"InChIKey=GMDIHVABFGQCSB-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04585"
|
"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
| 258
|
"92D6BF49A7ACFB59_CF0C375B3B51CDD1_1031_UN"
|
"92D6BF49A7ACFB59"
|
"CCC1=CC=C(C=C1)C2=CSC(=N2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C21H24N2O2S"
| 368.4928
| 6
| 0
| 4
| 72.36
| 0.3333
| 480.6315
| 0.5784
| 0.3333
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H24N2O2S/c1-6-16-8-10-17(11-9-16)18-12-26-21(22-18)23-14(4)13(3)19(15(23)5)20(24)25-7-2/h8-12H,6-7H2,1-5H3"
|
"InChIKey=LPVYDCLQQBZFFS-UHFFFAOYSA-N"
|
"92D6BF49A7ACFB59"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.319
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"D5429390E81076C6"
|
"[CH3:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[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][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C: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
| 81
| 0
|
"{product {{12 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)<>C21H24N2O2S/c1-6-16-8-10-17(11-9-16)18-12-26-21(22-18)23-14(4)13(3)19(15(23)5)20(24)25-7-2/h8-12H,6-7H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-YDFOGNLELPWXHU-UHFFFAOYSA-N--LPVYDCLQQBZFFS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KCKYNOGRIC-LPVYDCLQQB-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IWDTVUZTIBOFSMBPF-NUHFFFADPSCTJSA"
|
"16C3C216E210E2F6"
|
"CCC1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-02243"
|
"InChI=1S/C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)"
|
"InChIKey=YDFOGNLELPWXHU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02243"
|
"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
| 259
|
"DFD00A2FFC1B769F_89587799C1293E4D_1031_UN"
|
"DFD00A2FFC1B769F"
|
"CCC1=CC=C(C=C1)C2=CSC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C22H24N2O2S"
| 380.5038
| 6
| 0
| 4
| 72.36
| 0.3636
| 522.4422
| 0.5785
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H24N2O2S/c1-4-15-9-11-16(12-10-15)18-13-27-22(23-18)24-14(3)20(21(25)26-5-2)17-7-6-8-19(17)24/h9-13H,4-8H2,1-3H3"
|
"InChIKey=CEIWWNWYYJDCAW-UHFFFAOYSA-N"
|
"DFD00A2FFC1B769F"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.127
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"6DF0C78C723FA6E7"
|
"[CH3:1][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[NH2:14].[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][CH2:2][C:3]1=[CH:4][CH:5]=[C:6]([CH:7]=[CH:8]1)[C:9]2=[CH:10][S:11][C:12](=[N:13]2)[N:14]3[C: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
| 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/C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H24N2O2S/c1-4-15-9-11-16(12-10-15)18-13-27-22(23-18)24-14(3)20(21(25)26-5-2)17-7-6-8-19(17)24/h9-13H,4-8H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-YDFOGNLELPWXHU-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--CEIWWNWYYJDCAW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LOVUUOGPGF-CEIWWNWYYJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QMXVDIMUTNDAKDRBT-NUHFFFADPSCTJSA"
|
"16C3C216E210E2F6"
|
"CCC1=CC=C(C=C1)C2=CSC(=N2)N"
|
ENAMINE2019Q4
|
"EN300-02243"
|
"InChI=1S/C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)"
|
"InChIKey=YDFOGNLELPWXHU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02243"
|
"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
| 260
|
"D2D073E9361BEBB4_36755E7558A5E350_1031_UN"
|
"D2D073E9361BEBB4"
|
"CCOC(=O)C1=C(SC(=C1)CC)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C19H25NO4S"
| 363.4708
| 8
| 0
| 5
| 85.77
| 0.4737
| 486.0446
| 0.6471
| 0
|
0 0
| 5
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C19H25NO4S/c1-7-14-10-15(18(21)23-8-2)17(25-14)20-12(5)11(4)16(13(20)6)19(22)24-9-3/h10H,7-9H2,1-6H3"
|
"InChIKey=VRUPVFDEFISSPP-UHFFFAOYSA-N"
|
"D2D073E9361BEBB4"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.392
| null | 70
|
"ester 70"
|
"27AB734E69246872"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[CH2:11][CH3:12])[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][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[CH2:11][CH3:12])[N:13]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
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!C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3<>C19H25NO4S/c1-7-14-10-15(18(21)23-8-2)17(25-14)20-12(5)11(4)16(13(20)6)19(22)24-9-3/h10H,7-9H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WJZCEFNVWQJNQI-UHFFFAOYSA-N--VRUPVFDEFISSPP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BHZDZZVQNH-VRUPVFDEFI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=LXXQCQVXNCXYSBFOH-NUHFFFADPSCTJSA"
|
"EFBAAB3881E4CC77"
|
"CCOC(=O)C1=C(SC(=C1)CC)N"
|
ENAMINE2019Q4
|
"EN300-02953"
|
"InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3"
|
"InChIKey=WJZCEFNVWQJNQI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02953"
|
"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
| 261
|
"A9F4B51E273616CA_70211EB7A2DD10CC_1031_UN"
|
"A9F4B51E273616CA"
|
"CCOC(=O)C1=C(SC(=C1)CC)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C20H25NO4S"
| 375.4818
| 8
| 0
| 5
| 85.77
| 0.5
| 527.9406
| 0.6376
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4S/c1-5-13-11-15(19(22)24-6-2)18(26-13)21-12(4)17(20(23)25-7-3)14-9-8-10-16(14)21/h11H,5-10H2,1-4H3"
|
"InChIKey=NEPOXMPGMCRJSE-UHFFFAOYSA-N"
|
"A9F4B51E273616CA"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.2
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"4790E917D9627AB1"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[CH2:11][CH3:12])[NH2:13].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]2[CH2:34][CH2:35][CH2:36][C:37]2=O)[C:39]([CH3:41])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([S:8][C:9](=[CH:10]1)[CH2:11][CH3:12])[N:13]2[C:37]3=[C:33]([C:32](=[C:39]2[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]3"
|
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!C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3<>C20H25NO4S/c1-5-13-11-15(19(22)24-6-2)18(26-13)21-12(4)17(20(23)25-7-3)14-9-8-10-16(14)21/h11H,5-10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-WJZCEFNVWQJNQI-UHFFFAOYSA-N--NEPOXMPGMCRJSE-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HUELLBVJUJ-NEPOXMPGMC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UMOZXQIUCATQGWAPQ-NUHFFFADPSCTJSA"
|
"EFBAAB3881E4CC77"
|
"CCOC(=O)C1=C(SC(=C1)CC)N"
|
ENAMINE2019Q4
|
"EN300-02953"
|
"InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3"
|
"InChIKey=WJZCEFNVWQJNQI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02953"
|
"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
| 262
|
"FAAB7AAA9DE98CAA_B2A1DE4AAB6B156E_1031_UN"
|
"FAAB7AAA9DE98CAA"
|
"[N]3(CC1=C(C=CC=C1)[N]2C=CC=N2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H23N3O2"
| 337.4206
| 6
| 0
| 3
| 49.05
| 0.3
| 458.2222
| 0.7109
| 0.3333
|
1 0
| 3
| 25
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H23N3O2/c1-5-25-20(24)19-14(2)15(3)22(16(19)4)13-17-9-6-7-10-18(17)23-12-8-11-21-23/h6-12H,5,13H2,1-4H3"
|
"InChIKey=QKXNDSZQQUEZIO-UHFFFAOYSA-N"
|
"FAAB7AAA9DE98CAA"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.867
| 4.093
| 35
|
"ester 35"
|
"8FEE563F21701876"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9]2[CH:10]=[CH:11][CH:12]=[N:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9]2[CH:10]=[CH:11][CH:12]=[N:13]2)[C:33](=[C:31]([C:30](=[C:36]3[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H23N3O2/c1-5-25-20(24)19-14(2)15(3)22(16(19)4)13-17-9-6-7-10-18(17)23-12-8-11-21-23/h6-12H,5,13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SJMJUZRSTJBVPG-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--QKXNDSZQQUEZIO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-APFHJKOZVR-QKXNDSZQQU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ZGOURAIJQJEODLAXC-NUHFFFADPSCTJSA"
|
"6B6E2B07722A3A49"
|
"NCC1=C(C=CC=C1)[N]2C=CC=N2"
|
ENAMINE2019Q4
|
"EN300-52658"
|
"InChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2"
|
"InChIKey=SJMJUZRSTJBVPG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52658"
|
"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
| 263
|
"CEB5E8AAF281DFE6_F4F59E885113E6F2_1031_UN"
|
"CEB5E8AAF281DFE6"
|
"[N]3(CC1=C(C=CC=C1)[N]2C=CC=N2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H23N3O2"
| 349.4316
| 6
| 0
| 3
| 49.05
| 0.3333
| 499.6479
| 0.7059
| 0.3333
|
1 0
| 3
| 26
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H23N3O2/c1-3-26-21(25)20-15(2)23(19-11-6-9-17(19)20)14-16-8-4-5-10-18(16)24-13-7-12-22-24/h4-5,7-8,10,12-13H,3,6,9,11,14H2,1-2H3"
|
"InChIKey=KAUHVXRILYYTFQ-UHFFFAOYSA-N"
|
"CEB5E8AAF281DFE6"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 3.675
| 4.133
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"D33C9FBB6820B27D"
|
"[NH2:1][CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9]2[CH:10]=[CH:11][CH:12]=[N:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[N:1]3([CH2:2][C:3]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:9]2[CH:10]=[CH:11][CH:12]=[N:13]2)[C:35]4=[C:31]([C:30](=[C:37]3[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H23N3O2/c1-3-26-21(25)20-15(2)23(19-11-6-9-17(19)20)14-16-8-4-5-10-18(16)24-13-7-12-22-24/h4-5,7-8,10,12-13H,3,6,9,11,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SJMJUZRSTJBVPG-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--KAUHVXRILYYTFQ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NRDHHMVIJX-KAUHVXRILY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BWFHAGZFGSGATGPBP-NUHFFFADPSCTJSA"
|
"6B6E2B07722A3A49"
|
"NCC1=C(C=CC=C1)[N]2C=CC=N2"
|
ENAMINE2019Q4
|
"EN300-52658"
|
"InChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2"
|
"InChIKey=SJMJUZRSTJBVPG-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-52658"
|
"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
| 264
|
"5237ED8DD76886B7_FC5136E472D490EB_1031_UN"
|
"5237ED8DD76886B7"
|
"[N]4(C1=NC(=C(S1)C2=CC=CS2)C3=CC=CS3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C21H20N2O2S3"
| 428.5812
| 6
| 0
| 6
| 128.84
| 0.2381
| 565.7688
| 0.4783
| 0
|
1 0
| 6
| 28
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C21H20N2O2S3/c1-5-25-20(24)17-12(2)13(3)23(14(17)4)21-22-18(15-8-6-10-26-15)19(28-21)16-9-7-11-27-16/h6-11H,5H2,1-4H3"
|
"InChIKey=HCKUFUMYTCUUMX-UHFFFAOYSA-N"
|
"5237ED8DD76886B7"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.996
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"B07DDBFFB80B3B0B"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([S: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.[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]4([C:2]1=[N:3][C:4](=[C:5]([S: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:33](=[C:31]([C:30](=[C:36]4[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H8N2S3/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)<>C21H20N2O2S3/c1-5-25-20(24)17-12(2)13(3)23(14(17)4)21-22-18(15-8-6-10-26-15)19(28-21)16-9-7-11-27-16/h6-11H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LTSOKEYTZZBDFR-UHFFFAOYSA-N--HCKUFUMYTCUUMX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LACSMBMYUS-HCKUFUMYTC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IBZDPYDKQIRMLGYIB-NUHFFFADPSCTJSA"
|
"259EC3A9AB95BFCC"
|
"NC1=NC(=C(S1)C2=CC=CS2)C3=CC=CS3"
|
ENAMINE2019Q4
|
"EN300-04205"
|
"InChI=1S/C11H8N2S3/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)"
|
"InChIKey=LTSOKEYTZZBDFR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04205"
|
"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
| 265
|
"CC8F0F5F47D2D64A_BA05762688AC6377_1031_UN"
|
"CC8F0F5F47D2D64A"
|
"[N]4(C1=NC(=C(S1)C2=CC=CS2)C3=CC=CS3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C22H20N2O2S3"
| 440.5922
| 6
| 0
| 6
| 128.84
| 0.2727
| 608.6065
| 0.4691
| 0
|
1 0
| 6
| 29
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C22H20N2O2S3/c1-3-26-21(25)18-13(2)24(15-8-4-7-14(15)18)22-23-19(16-9-5-11-27-16)20(29-22)17-10-6-12-28-17/h5-6,9-12H,3-4,7-8H2,1-2H3"
|
"InChIKey=RPULOKIZJOGWFT-UHFFFAOYSA-N"
|
"CC8F0F5F47D2D64A"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.804
| null | 62
|
"ester 35 unfavorable_heavy_atom_count 26.6667"
|
"4636D1300E139FC6"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([S: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.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]4[CH2:32][CH2:33][CH2:34][C:35]4=O)[C:37]([CH3:39])=O>>[N:1]4([C:2]1=[N:3][C:4](=[C:5]([S: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:35]5=[C:31]([C:30](=[C:37]4[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]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!C11H8N2S3/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)<>C22H20N2O2S3/c1-3-26-21(25)18-13(2)24(15-8-4-7-14(15)18)22-23-19(16-9-5-11-27-16)20(29-22)17-10-6-12-28-17/h5-6,9-12H,3-4,7-8H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LTSOKEYTZZBDFR-UHFFFAOYSA-N--RPULOKIZJOGWFT-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SPYOKZPLER-RPULOKIZJO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FYWTZUDNJUTZKGYVN-NUHFFFADPSCTJSA"
|
"259EC3A9AB95BFCC"
|
"NC1=NC(=C(S1)C2=CC=CS2)C3=CC=CS3"
|
ENAMINE2019Q4
|
"EN300-04205"
|
"InChI=1S/C11H8N2S3/c12-11-13-9(7-3-1-5-14-7)10(16-11)8-4-2-6-15-8/h1-6H,(H2,12,13)"
|
"InChIKey=LTSOKEYTZZBDFR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04205"
|
"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
| 266
|
"E4E8A7CB75E94720_7531A731CB41F686_1031_UN"
|
"E4E8A7CB75E94720"
|
"[N]4(C1=NC(=CS1)C2=C[NH]C3=C2C=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C21H21N3O2S"
| 379.4758
| 5
| 1
| 4
| 88.15
| 0.2381
| 547.5198
| 0.577
| 0.25
|
1 0
| 5
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C21H21N3O2S/c1-5-26-20(25)19-12(2)13(3)24(14(19)4)21-23-18(11-27-21)16-10-22-17-9-7-6-8-15(16)17/h6-11,22H,5H2,1-4H3"
|
"InChIKey=GWHULBFUDHCXKH-UHFFFAOYSA-N"
|
"E4E8A7CB75E94720"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.489
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"79C1D14E4126F18E"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][NH:9][C:11]3=[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16]3.[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]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][NH:9][C:11]3=[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16]3)[C:33](=[C:31]([C:30](=[C:36]4[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H9N3S/c12-11-14-10(6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)<>C21H21N3O2S/c1-5-26-20(25)19-12(2)13(3)24(14(19)4)21-23-18(11-27-21)16-10-22-17-9-7-6-8-15(16)17/h6-11,22H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZACIGHHWMWRYSZ-UHFFFAOYSA-N--GWHULBFUDHCXKH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LGVFQKQHFV-GWHULBFUDH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FGXGXTQTNNIIOHYZN-NUHFFFADPSCTJSA"
|
"ACFE527C1200D9A1"
|
"NC1=NC(=CS1)C2=C[NH]C3=C2C=CC=C3"
|
ENAMINE2019Q4
|
"EN300-08345"
|
"InChI=1S/C11H9N3S/c12-11-14-10(6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)"
|
"InChIKey=ZACIGHHWMWRYSZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08345"
|
"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
| 267
|
"C2BD38D0D4A861A9_3365E7F33139051A_1031_UN"
|
"C2BD38D0D4A861A9"
|
"[N]4(C1=NC(=CS1)C2=C[NH]C3=C2C=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C22H21N3O2S"
| 391.4868
| 5
| 1
| 4
| 88.15
| 0.2727
| 590.1292
| 0.5711
| 0.25
|
1 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C22H21N3O2S/c1-3-27-21(26)20-13(2)25(19-10-6-8-15(19)20)22-24-18(12-28-22)16-11-23-17-9-5-4-7-14(16)17/h4-5,7,9,11-12,23H,3,6,8,10H2,1-2H3"
|
"InChIKey=QURAXADYRYPKGA-UHFFFAOYSA-N"
|
"C2BD38D0D4A861A9"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.297
| null | 55
|
"ester 35 unfavorable_heavy_atom_count 20"
|
"6C3F2CA530D38C93"
|
"[NH2:1][C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][NH:9][C:11]3=[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16]3.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]4[CH2:32][CH2:33][CH2:34][C:35]4=O)[C:37]([CH3:39])=O>>[N:1]4([C:2]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][NH:9][C:11]3=[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16]3)[C:35]5=[C:31]([C:30](=[C:37]4[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]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!C11H9N3S/c12-11-14-10(6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)<>C22H21N3O2S/c1-3-27-21(26)20-13(2)25(19-10-6-8-15(19)20)22-24-18(12-28-22)16-11-23-17-9-5-4-7-14(16)17/h4-5,7,9,11-12,23H,3,6,8,10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZACIGHHWMWRYSZ-UHFFFAOYSA-N--QURAXADYRYPKGA-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-FMJOCIHNJI-QURAXADYRY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KAZIHULFRYCBNCOIL-NUHFFFADPSCTJSA"
|
"ACFE527C1200D9A1"
|
"NC1=NC(=CS1)C2=C[NH]C3=C2C=CC=C3"
|
ENAMINE2019Q4
|
"EN300-08345"
|
"InChI=1S/C11H9N3S/c12-11-14-10(6-15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)"
|
"InChIKey=ZACIGHHWMWRYSZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08345"
|
"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
| 268
|
"52FD78F0CD7B5D08_63A8EADC631F5483_1031_UN"
|
"52FD78F0CD7B5D08"
|
"CC1=C(C=C(C(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)Cl)Cl"
|
"C16H18Cl2N2O2"
| 341.2364
| 4
| 0
| 3
| 44.12
| 0.375
| 409.607
| 0.8127
| 0
|
1 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H18Cl2N2O2/c1-6-22-16(21)14-8(2)10(4)20(11(14)5)15-13(18)7-12(17)9(3)19-15/h7H,6H2,1-5H3"
|
"InChIKey=UUFCNKXXBITALW-UHFFFAOYSA-N"
|
"52FD78F0CD7B5D08"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.617
| 4.013
| 35
|
"ester 35"
|
"8CA4367BF3D3DD25"
|
"[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([C:6](=[N:7]1)[NH2:8])[Cl:9])[Cl:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([C:6](=[N:7]1)[N:8]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27])[Cl:9])[Cl:10]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C6H6Cl2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)<>C16H18Cl2N2O2/c1-6-22-16(21)14-8(2)10(4)20(11(14)5)15-13(18)7-12(17)9(3)19-15/h7H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NQYNSMVHXHIGHZ-UHFFFAOYSA-N--UUFCNKXXBITALW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NJOJXTMJXI-UUFCNKXXBI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=SKUNOYHNAJHGHSLCU-NUHFFFADPSCTJSA"
|
"BA671F91BA5E7BA4"
|
"CC1=C(C=C(C(=N1)N)Cl)Cl"
|
ENAMINE2019Q4
|
"EN300-04609"
|
"InChI=1S/C6H6Cl2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)"
|
"InChIKey=NQYNSMVHXHIGHZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04609"
|
"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
| 269
|
"4389077EF1D21992_25FCAA1E9967A71F_1031_UN"
|
"4389077EF1D21992"
|
"CC1=C(C=C(C(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)Cl)Cl"
|
"C17H18Cl2N2O2"
| 353.2474
| 4
| 0
| 3
| 44.12
| 0.4118
| 450.3093
| 0.8114
| 0
|
1 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H18Cl2N2O2/c1-4-23-17(22)15-10(3)21(14-7-5-6-11(14)15)16-13(19)8-12(18)9(2)20-16/h8H,4-7H2,1-3H3"
|
"InChIKey=RSKALGPZHCJUDS-UHFFFAOYSA-N"
|
"4389077EF1D21992"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.425
| 4.053
| 35
|
"ester 35"
|
"45DD49C6F5872874"
|
"[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([C:6](=[N:7]1)[NH2:8])[Cl:9])[Cl:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][C:2]1=[C:3]([CH:4]=[C:5]([C:6](=[N:7]1)[N:8]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]3)[Cl:9])[Cl:10]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C6H6Cl2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)<>C17H18Cl2N2O2/c1-4-23-17(22)15-10(3)21(14-7-5-6-11(14)15)16-13(19)8-12(18)9(2)20-16/h8H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NQYNSMVHXHIGHZ-UHFFFAOYSA-N--RSKALGPZHCJUDS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XNEFHOOAYO-RSKALGPZHC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UKGSOMYUUFTFCFBOM-NUHFFFADPSCTJSA"
|
"BA671F91BA5E7BA4"
|
"CC1=C(C=C(C(=N1)N)Cl)Cl"
|
ENAMINE2019Q4
|
"EN300-04609"
|
"InChI=1S/C6H6Cl2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)"
|
"InChIKey=NQYNSMVHXHIGHZ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04609"
|
"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
| 270
|
"585D0F51A08034AA_E355A3FE346BEAD5_1031_UN"
|
"585D0F51A08034AA"
|
"CC1=C(C(=NC=C1Cl)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)Cl"
|
"C16H18Cl2N2O2"
| 341.2364
| 4
| 0
| 3
| 44.12
| 0.375
| 409.607
| 0.8167
| 0
|
1 0
| 3
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C16H18Cl2N2O2/c1-6-22-16(21)13-8(2)10(4)20(11(13)5)15-14(18)9(3)12(17)7-19-15/h7H,6H2,1-5H3"
|
"InChIKey=YAFDOJUIAXKHQL-UHFFFAOYSA-N"
|
"585D0F51A08034AA"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.528
| 4.097
| 35
|
"ester 35"
|
"A7DF7ABAEAD70700"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[C:7]1[Cl:8])[NH2:9])[Cl:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]([CH3:24])[C:25]([CH3:27])=O)[C:28]([CH3:30])=O>>[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[C:7]1[Cl:8])[N:9]2[C:25](=[C:23]([C:22](=[C:28]2[CH3:30])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH3:24])[CH3:27])[Cl:10]"
|
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!C6H6Cl2N2/c1-3-4(7)2-10-6(9)5(3)8/h2H,1H3,(H2,9,10)<>C16H18Cl2N2O2/c1-6-22-16(21)13-8(2)10(4)20(11(13)5)15-14(18)9(3)12(17)7-19-15/h7H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-KARIRGBBCOCBGU-UHFFFAOYSA-N--YAFDOJUIAXKHQL-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DYGVUWWMUN-YAFDOJUIAX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=MRIGNGPOIOPHEGJUY-NUHFFFADPSCTJSA"
|
"3A9A56B3ED2AC5F2"
|
"CC1=C(C(=NC=C1Cl)N)Cl"
|
ENAMINE2019Q4
|
"EN300-04611"
|
"InChI=1S/C6H6Cl2N2/c1-3-4(7)2-10-6(9)5(3)8/h2H,1H3,(H2,9,10)"
|
"InChIKey=KARIRGBBCOCBGU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04611"
|
"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
| 271
|
"E4CC4C275024DAA8_A501E33CCE131949_1031_UN"
|
"E4CC4C275024DAA8"
|
"CC1=C(C(=NC=C1Cl)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)Cl"
|
"C17H18Cl2N2O2"
| 353.2474
| 4
| 0
| 3
| 44.12
| 0.4118
| 450.3093
| 0.8146
| 0
|
1 0
| 3
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C17H18Cl2N2O2/c1-4-23-17(22)14-10(3)21(13-7-5-6-11(13)14)16-15(19)9(2)12(18)8-20-16/h8H,4-7H2,1-3H3"
|
"InChIKey=ZRXMSIUBHYGGIF-UHFFFAOYSA-N"
|
"E4CC4C275024DAA8"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.336
| 4.137
| 35
|
"ester 35"
|
"D932F6E4DCB55832"
|
"[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[C:7]1[Cl:8])[NH2:9])[Cl:10].[CH3:17][CH2:18][O:19][C:20](=[O:21])[CH:22]([CH:23]2[CH2:24][CH2:25][CH2:26][C:27]2=O)[C:29]([CH3:31])=O>>[CH3:1][C:2]1=[C:3]([C:4](=[N:5][CH:6]=[C:7]1[Cl:8])[N:9]2[C:27]3=[C:23]([C:22](=[C:29]2[CH3:31])[C:20]([O:19][CH2:18][CH3:17])=[O:21])[CH2:24][CH2:25][CH2:26]3)[Cl:10]"
|
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!C6H6Cl2N2/c1-3-4(7)2-10-6(9)5(3)8/h2H,1H3,(H2,9,10)<>C17H18Cl2N2O2/c1-4-23-17(22)14-10(3)21(13-7-5-6-11(13)14)16-15(19)9(2)12(18)8-20-16/h8H,4-7H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-KARIRGBBCOCBGU-UHFFFAOYSA-N--ZRXMSIUBHYGGIF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-XGKCYVNELI-ZRXMSIUBHY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=XHPWPQSIEBDQAIRFS-NUHFFFADPSCTJSA"
|
"3A9A56B3ED2AC5F2"
|
"CC1=C(C(=NC=C1Cl)N)Cl"
|
ENAMINE2019Q4
|
"EN300-04611"
|
"InChI=1S/C6H6Cl2N2/c1-3-4(7)2-10-6(9)5(3)8/h2H,1H3,(H2,9,10)"
|
"InChIKey=KARIRGBBCOCBGU-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04611"
|
"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
| 272
|
"8A8DAFEB9081A941_CC741DA8A8844F71_1031_UN"
|
"8A8DAFEB9081A941"
|
"[N]4(C1=NC(=CS1)C2=CC=C(C=C2)C3=CC=CC=C3)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C25H24N2O2S"
| 416.5368
| 6
| 0
| 4
| 72.36
| 0.2
| 573.4959
| 0.4064
| 0.5
|
1 0
| 4
| 30
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C25H24N2O2S/c1-5-29-24(28)23-16(2)17(3)27(18(23)4)25-26-22(15-30-25)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-15H,5H2,1-4H3"
|
"InChIKey=PIKNIWJJMLKMQZ-UHFFFAOYSA-N"
|
"8A8DAFEB9081A941"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.358
| null | 68
|
"ester 35 unfavorable_heavy_atom_count 33.3333"
|
"B2DE84FF130E3BE4"
|
"[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)[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]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]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]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!C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)<>C25H24N2O2S/c1-5-29-24(28)23-16(2)17(3)27(18(23)4)25-26-22(15-30-25)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-15H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HTAUVJPDFDVVHV-UHFFFAOYSA-N--PIKNIWJJMLKMQZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NCQCRCVMVR-PIKNIWJJML-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QRDPNYMAEFKRGRMOA-NUHFFFADPSCTJSA"
|
"15BBE8E571C56056"
|
"NC1=NC(=CS1)C2=CC=C(C=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-02256"
|
"InChI=1S/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)"
|
"InChIKey=HTAUVJPDFDVVHV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02256"
|
"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
| 273
|
"3975ACDAC44F4448_8A205D6A52FCBCED_1031_UN"
|
"3975ACDAC44F4448"
|
"[N]4(C1=NC(=CS1)C2=CC=C(C=C2)C3=CC=CC=C3)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C26H24N2O2S"
| 428.5478
| 6
| 0
| 4
| 72.36
| 0.2308
| 616.5282
| 0.4051
| 0.5
|
1 0
| 4
| 31
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H24N2O2S/c1-3-30-25(29)24-17(2)28(23-11-7-10-21(23)24)26-27-22(16-31-26)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-6,8-9,12-16H,3,7,10-11H2,1-2H3"
|
"InChIKey=IICDQNDBEPXPFY-UHFFFAOYSA-N"
|
"3975ACDAC44F4448"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.166
| null | 75
|
"ester 35 unfavorable_heavy_atom_count 40"
|
"F19609BFB4C468FA"
|
"[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)[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]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]1=[N:3][C:4](=[CH:5][S:6]1)[C:7]2=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]2)[C:13]3=[CH:14][CH:15]=[CH:16][CH:17]=[CH:18]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!C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)<>C26H24N2O2S/c1-3-30-25(29)24-17(2)28(23-11-7-10-21(23)24)26-27-22(16-31-26)20-14-12-19(13-15-20)18-8-5-4-6-9-18/h4-6,8-9,12-16H,3,7,10-11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-HTAUVJPDFDVVHV-UHFFFAOYSA-N--IICDQNDBEPXPFY-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KOVLGOXIQP-IICDQNDBEP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=KBUISAXVSPAXRDJIT-NUHFFFADPSCTJSA"
|
"15BBE8E571C56056"
|
"NC1=NC(=CS1)C2=CC=C(C=C2)C3=CC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-02256"
|
"InChI=1S/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)"
|
"InChIKey=HTAUVJPDFDVVHV-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02256"
|
"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
| 274
|
"44F614250DB744AD_E63A23AC35FCB335_1031_UN"
|
"44F614250DB744AD"
|
"CCOC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC=C2C3CC3"
|
"C20H25NO4S"
| 375.4818
| 8
| 0
| 5
| 85.77
| 0.5
| 537.9042
| 0.6294
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H25NO4S/c1-6-24-19(22)16-11(3)12(4)21(13(16)5)18-17(20(23)25-7-2)15(10-26-18)14-8-9-14/h10,14H,6-9H2,1-5H3"
|
"InChIKey=LHMBFRCRUREZOO-UHFFFAOYSA-N"
|
"44F614250DB744AD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.06
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"DFAC17CC5D2474DF"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[CH:12]2[CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]([CH3:35])[C:36]([CH3:38])=O)[C:39]([CH3:41])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]2=[C:7]([N:8]1[C:36](=[C:34]([C:33](=[C:39]1[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38])[S:9][CH:10]=[C:11]2[CH:12]3[CH2:13][CH2:14]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2S/c1-2-13-10(12)8-7(6-3-4-6)5-14-9(8)11/h5-6H,2-4,11H2,1H3!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H25NO4S/c1-6-24-19(22)16-11(3)12(4)21(13(16)5)18-17(20(23)25-7-2)15(10-26-18)14-8-9-14/h10,14H,6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-OUDJEFKPUDVQBS-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--LHMBFRCRUREZOO-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VHQZWCRFTA-LHMBFRCRUR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VAEDZALWBCYEJJXYA-NUHFFFADPSCTJSA"
|
"3FF5D6E1ECBD9C12"
|
"CCOC(=O)C1=C(N)SC=C1C2CC2"
|
ENAMINE2019Q4
|
"EN300-04796"
|
"InChI=1S/C10H13NO2S/c1-2-13-10(12)8-7(6-3-4-6)5-14-9(8)11/h5-6H,2-4,11H2,1H3"
|
"InChIKey=OUDJEFKPUDVQBS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04796"
|
"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
| 275
|
"2E69C0CA02BB891C_A06E636ECF8440A9_1031_UN"
|
"2E69C0CA02BB891C"
|
"CCOC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC=C3C4CC4"
|
"C21H25NO4S"
| 387.4928
| 8
| 0
| 5
| 85.77
| 0.5238
| 580.5289
| 0.621
| 0
|
0 0
| 5
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H25NO4S/c1-4-25-20(23)17-12(3)22(16-8-6-7-14(16)17)19-18(21(24)26-5-2)15(11-27-19)13-9-10-13/h11,13H,4-10H2,1-3H3"
|
"InChIKey=JJTAYJWDIAKVCS-UHFFFAOYSA-N"
|
"2E69C0CA02BB891C"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.868
| null | 83
|
"ester 70 unfavorable_heavy_atom_count 13.3333"
|
"F97BC5F595E6A522"
|
"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH2:8])[S:9][CH:10]=[C:11]1[CH:12]2[CH2:13][CH2:14]2.[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH:33]([CH:34]3[CH2:35][CH2:36][CH2:37][C:38]3=O)[C:40]([CH3:42])=O>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]3=[C:7]([N:8]1[C:38]2=[C:34]([C:33](=[C:40]1[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]2)[S:9][CH:10]=[C:11]3[CH:12]4[CH2:13][CH2:14]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{7 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H13NO2S/c1-2-13-10(12)8-7(6-3-4-6)5-14-9(8)11/h5-6H,2-4,11H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H25NO4S/c1-4-25-20(23)17-12(3)22(16-8-6-7-14(16)17)19-18(21(24)26-5-2)15(11-27-19)13-9-10-13/h11,13H,4-10H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-OUDJEFKPUDVQBS-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--JJTAYJWDIAKVCS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-KUPCVIMVAX-JJTAYJWDIA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BZMKXNFLDCPCOLHJT-NUHFFFADPSCTJSA"
|
"3FF5D6E1ECBD9C12"
|
"CCOC(=O)C1=C(N)SC=C1C2CC2"
|
ENAMINE2019Q4
|
"EN300-04796"
|
"InChI=1S/C10H13NO2S/c1-2-13-10(12)8-7(6-3-4-6)5-14-9(8)11/h5-6H,2-4,11H2,1H3"
|
"InChIKey=OUDJEFKPUDVQBS-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04796"
|
"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
| 276
|
"E9ABFFB7D25D205B_11AB4AB527CC2FCA_1031_UN"
|
"E9ABFFB7D25D205B"
|
"[N]5(C2=N[N]1C=C(N=C1C3=C2C=CC=C3)C4=CC=C(Cl)S4)C(=C(C(=C5C)C(OCC)=O)C)C"
|
"C24H21ClN4O2S"
| 464.9685
| 5
| 0
| 5
| 89.66
| 0.2083
| 700.9104
| 0.4638
| 0.25
|
2 0
| 5
| 32
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C24H21ClN4O2S/c1-5-31-24(30)21-13(2)14(3)29(15(21)4)23-17-9-7-6-8-16(17)22-26-18(12-28(22)27-23)19-10-11-20(25)32-19/h6-12H,5H2,1-4H3"
|
"InChIKey=HGZSPHXGZHWNBZ-UHFFFAOYSA-N"
|
"E9ABFFB7D25D205B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.589
| null | 132
|
"plus 50 ester 35 unfavorable_heavy_atom_count 46.6667"
|
"85F96BB506ECDEFB"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[C:9]3=[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14]3)[C:15]4=[CH:16][CH:17]=[C:18]([Cl:19])[S:20]4.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]([CH3:37])[C:38]([CH3:40])=O)[C:41]([CH3:43])=O>>[N:1]5([C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[C:9]3=[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14]3)[C:15]4=[CH:16][CH:17]=[C:18]([Cl:19])[S:20]4)[C:38](=[C:36]([C:35](=[C:41]5[CH3:43])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH3:37])[CH3:40]"
|
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!C14H9ClN4S/c15-12-6-5-11(20-12)10-7-19-14(17-10)9-4-2-1-3-8(9)13(16)18-19/h1-7H,(H2,16,18)<>C24H21ClN4O2S/c1-5-31-24(30)21-13(2)14(3)29(15(21)4)23-17-9-7-6-8-16(17)22-26-18(12-28(22)27-23)19-10-11-20(25)32-19/h6-12H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZJKMPHYUVJSMLJ-UHFFFAOYSA-N--HGZSPHXGZHWNBZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ABWIALJQYJ-HGZSPHXGZH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=YLYYYOFBEHLHRHMTV-NUHFFFADPSCTJSA"
|
"C864BFF8FE8D00ED"
|
"NC2=N[N]1C=C(N=C1C3=C2C=CC=C3)C4=CC=C(Cl)S4"
|
ENAMINE2019Q4
|
"EN300-05401"
|
"InChI=1S/C14H9ClN4S/c15-12-6-5-11(20-12)10-7-19-14(17-10)9-4-2-1-3-8(9)13(16)18-19/h1-7H,(H2,16,18)"
|
"InChIKey=ZJKMPHYUVJSMLJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05401"
|
"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
| 277
|
"BCC7FABB836F0502_57FF0A77DDB4DC56_1031_UN"
|
"BCC7FABB836F0502"
|
"[N]5(C2=N[N]1C=C(N=C1C3=C2C=CC=C3)C4=CC=C(Cl)S4)C6=C(C(=C5C)C(OCC)=O)CCC6"
|
"C25H21ClN4O2S"
| 476.9795
| 5
| 0
| 5
| 89.66
| 0.24
| 745.1955
| 0.4534
| 0.25
|
2 0
| 5
| 33
|
"0 0 0 0 0 0"
| 3
| 6
| 6
| 4
| 2
|
"InChI=1S/C25H21ClN4O2S/c1-3-32-25(31)22-14(2)30(19-10-6-9-17(19)22)24-16-8-5-4-7-15(16)23-27-18(13-29(23)28-24)20-11-12-21(26)33-20/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3"
|
"InChIKey=HUEBILFQVUDHDG-UHFFFAOYSA-N"
|
"BCC7FABB836F0502"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.397
| null | 138
|
"plus 50 ester 35 unfavorable_heavy_atom_count 53.3333"
|
"5CE1FE01B6D5ACA7"
|
"[NH2:1][C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[C:9]3=[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14]3)[C:15]4=[CH:16][CH:17]=[C:18]([Cl:19])[S:20]4.[CH3:30][CH2:31][O:32][C:33](=[O:34])[CH:35]([CH:36]5[CH2:37][CH2:38][CH2:39][C:40]5=O)[C:42]([CH3:44])=O>>[N:1]5([C:2]2=[N:3][N:4]1[CH:5]=[C:6]([N:7]=[C:8]1[C:9]3=[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14]3)[C:15]4=[CH:16][CH:17]=[C:18]([Cl:19])[S:20]4)[C:40]6=[C:36]([C:35](=[C:42]5[CH3:44])[C:33]([O:32][CH2:31][CH3:30])=[O:34])[CH2:37][CH2:38][CH2:39]6"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C14H9ClN4S/c15-12-6-5-11(20-12)10-7-19-14(17-10)9-4-2-1-3-8(9)13(16)18-19/h1-7H,(H2,16,18)<>C25H21ClN4O2S/c1-3-32-25(31)22-14(2)30(19-10-6-9-17(19)22)24-16-8-5-4-7-15(16)23-27-18(13-29(23)28-24)20-11-12-21(26)33-20/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZJKMPHYUVJSMLJ-UHFFFAOYSA-N--HUEBILFQVUDHDG-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HVAFESGMYJ-HUEBILFQVU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=WSVZMPIVSFBJTIFAD-NUHFFFADPSCTJSA"
|
"C864BFF8FE8D00ED"
|
"NC2=N[N]1C=C(N=C1C3=C2C=CC=C3)C4=CC=C(Cl)S4"
|
ENAMINE2019Q4
|
"EN300-05401"
|
"InChI=1S/C14H9ClN4S/c15-12-6-5-11(20-12)10-7-19-14(17-10)9-4-2-1-3-8(9)13(16)18-19/h1-7H,(H2,16,18)"
|
"InChIKey=ZJKMPHYUVJSMLJ-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05401"
|
"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
| 278
|
"5065E7909D87A19B_E08A21D5A25193CB_1031_UN"
|
"5065E7909D87A19B"
|
"COC(=O)C2=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)SC3=C2CCC3"
|
"C19H23NO4S"
| 361.455
| 6
| 0
| 5
| 85.77
| 0.4737
| 527.5535
| 0.7118
| 0
|
0 0
| 5
| 25
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H23NO4S/c1-6-24-19(22)15-10(2)11(3)20(12(15)4)17-16(18(21)23-5)13-8-7-9-14(13)25-17/h6-9H2,1-5H3"
|
"InChIKey=PWVWGMWPWAFYOD-UHFFFAOYSA-N"
|
"5065E7909D87A19B"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.668
| null | 70
|
"ester 70"
|
"8083DDE932BDA1FB"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][C:9]2=[C:10]1[CH2:11][CH2:12][CH2:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]2=[C:6]([N:7]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[S:8][C:9]3=[C:10]2[CH2:11][CH2:12][CH2:13]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3<>C19H23NO4S/c1-6-24-19(22)15-10(2)11(3)20(12(15)4)17-16(18(21)23-5)13-8-7-9-14(13)25-17/h6-9H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-XUKGZPUAFGAYHC-UHFFFAOYSA-N--PWVWGMWPWAFYOD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-UIUMPBJGKX-PWVWGMWPWA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=QTKFVIGVWWHJIMSCI-NUHFFFADPSCTJSA"
|
"3945D4987B10BCEC"
|
"COC(=O)C1=C(N)SC2=C1CCC2"
|
ENAMINE2019Q4
|
"EN300-05416"
|
"InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3"
|
"InChIKey=XUKGZPUAFGAYHC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05416"
|
"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
| 279
|
"C0DAC6E8A6A02B41_A6DE611758296057_1031_UN"
|
"C0DAC6E8A6A02B41"
|
"COC(=O)C3=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)SC4=C3CCC4"
|
"C20H23NO4S"
| 373.466
| 6
| 0
| 5
| 85.77
| 0.5
| 570.0144
| 0.7003
| 0
|
0 0
| 5
| 26
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 2
| 2
|
"InChI=1S/C20H23NO4S/c1-4-25-20(23)16-11(2)21(14-9-5-7-12(14)16)18-17(19(22)24-3)13-8-6-10-15(13)26-18/h4-10H2,1-3H3"
|
"InChIKey=ULOPHASZNMGIPU-UHFFFAOYSA-N"
|
"C0DAC6E8A6A02B41"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.476
| null | 77
|
"ester 70 unfavorable_heavy_atom_count 6.66667"
|
"4ED7D98C2AD26DA9"
|
"[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:7])[S:8][C:9]2=[C:10]1[CH2:11][CH2:12][CH2:13]2.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]3[CH2:32][CH2:33][CH2:34][C:35]3=O)[C:37]([CH3:39])=O>>[CH3:1][O:2][C:3](=[O:4])[C:5]3=[C:6]([N:7]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[S:8][C:9]4=[C:10]3[CH2:11][CH2:12][CH2:13]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{6 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3<>C20H23NO4S/c1-4-25-20(23)16-11(2)21(14-9-5-7-12(14)16)18-17(19(22)24-3)13-8-6-10-15(13)26-18/h4-10H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-XUKGZPUAFGAYHC-UHFFFAOYSA-N--ULOPHASZNMGIPU-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NMDUFXHKMQ-ULOPHASZNM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=UFJHVJDSFHNPBVTXY-NUHFFFADPSCTJSA"
|
"3945D4987B10BCEC"
|
"COC(=O)C1=C(N)SC2=C1CCC2"
|
ENAMINE2019Q4
|
"EN300-05416"
|
"InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3"
|
"InChIKey=XUKGZPUAFGAYHC-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05416"
|
"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
| 280
|
"EE70930C5CF49641_7E776819BD9309CE_1031_UN"
|
"EE70930C5CF49641"
|
"CNCCCC1=N[NH]C(=C1C#N)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C18H25N5O2"
| 343.4278
| 8
| 2
| 5
| 95.73
| 0.5
| 504.94
| 0.7619
| 0
|
2 0
| 6
| 25
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C18H25N5O2/c1-6-25-18(24)16-11(2)12(3)23(13(16)4)17-14(10-19)15(21-22-17)8-7-9-20-5/h20H,6-9H2,1-5H3,(H,21,22)"
|
"InChIKey=WPYWRGCYBDNVFR-UHFFFAOYSA-N"
|
"EE70930C5CF49641"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.431
| 2.39
| 85
|
"plus 50 ester 35"
|
"452C9C0208F44A99"
|
"[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][NH:8][C:10](=[C:11]1[C:12]#[N:13])[NH2:14].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][NH:8][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37]"
|
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!C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)<>C18H25N5O2/c1-6-25-18(24)16-11(2)12(3)23(13(16)4)17-14(10-19)15(21-22-17)8-7-9-20-5/h20H,6-9H2,1-5H3,(H,21,22)/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-FJYUWIMEBHUCPT-UHFFFAOYSA-N--WPYWRGCYBDNVFR-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-CLXOLGKRLG-WPYWRGCYBD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CHAMVOSVFHYPBDUGK-NUHFFFADPSCTJSA"
|
"A7B89D5464D226E9"
|
"CNCCCC1=N[NH]C(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-08532"
|
"InChI=1S/C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)"
|
"InChIKey=FJYUWIMEBHUCPT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08532"
|
"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
| 281
|
"223F689453BB0B21_382328DB47EBFA52_1031_UN"
|
"223F689453BB0B21"
|
"CNCCCC1=N[NH]C(=C1C#N)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C19H25N5O2"
| 355.4388
| 8
| 2
| 5
| 95.73
| 0.5263
| 547.2927
| 0.752
| 0
|
2 0
| 6
| 26
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C19H25N5O2/c1-4-26-19(25)17-12(2)24(16-9-5-7-13(16)17)18-14(11-20)15(22-23-18)8-6-10-21-3/h21H,4-10H2,1-3H3,(H,22,23)"
|
"InChIKey=VXUYCTZYNOTVKI-UHFFFAOYSA-N"
|
"223F689453BB0B21"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 2.239
| 2.43
| 92
|
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
|
"F8BBF3E7C13BD820"
|
"[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][NH:8][C:10](=[C:11]1[C:12]#[N:13])[NH2:14].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]2[CH2:34][CH2:35][CH2:36][C:37]2=O)[C:39]([CH3:41])=O>>[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][NH:8][C:10](=[C:11]1[C:12]#[N:13])[N:14]2[C:37]3=[C:33]([C:32](=[C:39]2[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]3"
|
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!C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)<>C19H25N5O2/c1-4-26-19(25)17-12(2)24(16-9-5-7-13(16)17)18-14(11-20)15(22-23-18)8-6-10-21-3/h21H,4-10H2,1-3H3,(H,22,23)/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-FJYUWIMEBHUCPT-UHFFFAOYSA-N--VXUYCTZYNOTVKI-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-PEOKEDKDSQ-VXUYCTZYNO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FFTWVCZKQFMPNRASJ-NUHFFFADPSCTJSA"
|
"A7B89D5464D226E9"
|
"CNCCCC1=N[NH]C(=C1C#N)N"
|
ENAMINE2019Q4
|
"EN300-08532"
|
"InChI=1S/C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)"
|
"InChIKey=FJYUWIMEBHUCPT-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-08532"
|
"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
| 282
|
"6F45EB3A0C9EE451_B3D133B01FB980F2_1031_UN"
|
"6F45EB3A0C9EE451"
|
"CC1=N[N](C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C4=NC3=C(C=CC=C3)S4"
|
"C21H22N4O2S"
| 394.4904
| 5
| 0
| 5
| 90.18
| 0.2857
| 578.6088
| 0.5225
| 0.25
|
2 0
| 5
| 28
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 4
| 0
|
"InChI=1S/C21H22N4O2S/c1-6-27-20(26)19-13(3)14(4)24(15(19)5)18-11-12(2)23-25(18)21-22-16-9-7-8-10-17(16)28-21/h7-11H,6H2,1-5H3"
|
"InChIKey=CSBVLTREMOPTTH-UHFFFAOYSA-N"
|
"6F45EB3A0C9EE451"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.268
| null | 105
|
"plus 50 ester 35 unfavorable_heavy_atom_count 20"
|
"DAB5CB880D0890A0"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3.[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH:32]([CH:33]([CH3:34])[C:35]([CH3:37])=O)[C:38]([CH3:40])=O>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:35](=[C:33]([C:32](=[C:38]2[CH3:40])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH3:34])[CH3:37])[C:8]4=[N:9][C:10]3=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]3)[S:16]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3<>C21H22N4O2S/c1-6-27-20(26)19-13(3)14(4)24(15(19)5)18-11-12(2)23-25(18)21-22-16-9-7-8-10-17(16)28-21/h7-11H,6H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-MAVWAUNAOWRFBW-UHFFFAOYSA-N--CSBVLTREMOPTTH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-GFWGMZBXNG-CSBVLTREMO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=VWLGQHUXBPZAMCIQD-NUHFFFADPSCTJSA"
|
"6A1EC6FDC6F8AFD5"
|
"CC1=N[N](C(=C1)N)C3=NC2=C(C=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-02208"
|
"InChI=1S/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3"
|
"InChIKey=MAVWAUNAOWRFBW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02208"
|
"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
| 283
|
"CFD2147141EC59AA_F5857372E5C1736E_1031_UN"
|
"CFD2147141EC59AA"
|
"CC1=N[N](C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C5=NC4=C(C=CC=C4)S5"
|
"C22H22N4O2S"
| 406.5014
| 5
| 0
| 5
| 90.18
| 0.3182
| 621.6197
| 0.515
| 0.25
|
2 0
| 5
| 29
|
"0 0 0 0 0 0"
| 3
| 5
| 5
| 4
| 1
|
"InChI=1S/C22H22N4O2S/c1-4-28-21(27)20-14(3)25(17-10-7-8-15(17)20)19-12-13(2)24-26(19)22-23-16-9-5-6-11-18(16)29-22/h5-6,9,11-12H,4,7-8,10H2,1-3H3"
|
"InChIKey=ZUMGEXAUDNLADF-UHFFFAOYSA-N"
|
"CFD2147141EC59AA"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.076
| null | 112
|
"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"D442B720CC338074"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]3=[N:9][C:10]2=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]2)[S:16]3.[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>>[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:37]3=[C:33]([C:32](=[C:39]2[CH3:41])[C:30]([O:29][CH2:28][CH3:27])=[O:31])[CH2:34][CH2:35][CH2:36]3)[C:8]5=[N:9][C:10]4=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]4)[S:16]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H22N4O2S/c1-4-28-21(27)20-14(3)25(17-10-7-8-15(17)20)19-12-13(2)24-26(19)22-23-16-9-5-6-11-18(16)29-22/h5-6,9,11-12H,4,7-8,10H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-MAVWAUNAOWRFBW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--ZUMGEXAUDNLADF-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-VWQJIKMHFD-ZUMGEXAUDN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=ILUCSJGOEPYUDHBCU-NUHFFFADPSCTJSA"
|
"6A1EC6FDC6F8AFD5"
|
"CC1=N[N](C(=C1)N)C3=NC2=C(C=CC=C2)S3"
|
ENAMINE2019Q4
|
"EN300-02208"
|
"InChI=1S/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3"
|
"InChIKey=MAVWAUNAOWRFBW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02208"
|
"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
| 284
|
"56640211C482ACA0_DA927471B0FA39CE_1031_UN"
|
"56640211C482ACA0"
|
"CCCCCC2=NN=C([N]1C(=C(C(=C1C)C(OCC)=O)C)C)S2"
|
"C17H25N3O2S"
| 335.4634
| 8
| 0
| 5
| 85.25
| 0.5882
| 396.0348
| 0.6235
| 0
|
2 0
| 5
| 23
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C17H25N3O2S/c1-6-8-9-10-14-18-19-17(23-14)20-12(4)11(3)15(13(20)5)16(21)22-7-2/h6-10H2,1-5H3"
|
"InChIKey=OPYXOZSQKHSWTD-UHFFFAOYSA-N"
|
"56640211C482ACA0"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 5.052
| null | 110
|
"plus 50 ester 35 C5 25"
|
"ECB4E0A473FEC11C"
|
"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][N:8]=[C:9]([NH2:10])[S:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]([CH3:32])[C:33]([CH3:35])=O)[C:36]([CH3:38])=O>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]2=[N:7][N:8]=[C:9]([N:10]1[C:33](=[C:31]([C:30](=[C:36]1[CH3:38])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH3:32])[CH3:35])[S:11]2"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)<>C17H25N3O2S/c1-6-8-9-10-14-18-19-17(23-14)20-12(4)11(3)15(13(20)5)16(21)22-7-2/h6-10H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-ZTUVGDVRIPDQSI-UHFFFAOYSA-N--OPYXOZSQKHSWTD-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-QSBHPUHYIS-OPYXOZSQKH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HNVCFFLSANDUJDFQQ-NUHFFFADPSCTJSA"
|
"035D813C69BB16E9"
|
"CCCCCC1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-05420"
|
"InChI=1S/C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)"
|
"InChIKey=ZTUVGDVRIPDQSI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05420"
|
"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
| 285
|
"D40E7AB583D1C2A2_9CC634B34A82CA52_1031_UN"
|
"D40E7AB583D1C2A2"
|
"CCCCCC3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)S3"
|
"C18H25N3O2S"
| 347.4744
| 8
| 0
| 5
| 85.25
| 0.6111
| 436.4869
| 0.6263
| 0
|
2 0
| 5
| 24
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C18H25N3O2S/c1-4-6-7-11-15-19-20-18(24-15)21-12(3)16(17(22)23-5-2)13-9-8-10-14(13)21/h4-11H2,1-3H3"
|
"InChIKey=HCTJXZJNZXXFQW-UHFFFAOYSA-N"
|
"D40E7AB583D1C2A2"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.86
| null | 110
|
"plus 50 ester 35 C5 25"
|
"69B583B09A429E2E"
|
"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1=[N:7][N:8]=[C:9]([NH2:10])[S:11]1.[CH3:25][CH2:26][O:27][C:28](=[O:29])[CH:30]([CH:31]2[CH2:32][CH2:33][CH2:34][C:35]2=O)[C:37]([CH3:39])=O>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]3=[N:7][N:8]=[C:9]([N:10]1[C:35]2=[C:31]([C:30](=[C:37]1[CH3:39])[C:28]([O:27][CH2:26][CH3:25])=[O:29])[CH2:32][CH2:33][CH2:34]2)[S:11]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)<>C18H25N3O2S/c1-4-6-7-11-15-19-20-18(24-15)21-12(3)16(17(22)23-5-2)13-9-8-10-14(13)21/h4-11H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-ZTUVGDVRIPDQSI-UHFFFAOYSA-N--HCTJXZJNZXXFQW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-NXOTZKUHON-HCTJXZJNZX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=HBRPHDDXGYXDBRAFG-NUHFFFADPSCTJSA"
|
"035D813C69BB16E9"
|
"CCCCCC1=NN=C(N)S1"
|
ENAMINE2019Q4
|
"EN300-05420"
|
"InChI=1S/C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)"
|
"InChIKey=ZTUVGDVRIPDQSI-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05420"
|
"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
| 286
|
"FA938853079D8641_7CA96F81F8EB6812_1031_UN"
|
"FA938853079D8641"
|
"CC1(C)CC(=CC2=C1SC(=C2C#N)[N]3C(=C(C(=C3C)C(OCC)=O)C)C)C=CC4=NC=CC=C4"
|
"C28H29N3O2S"
| 471.616
| 6
| 0
| 5
| 96.15
| 0.3214
| 874.1221
| 0.5176
| 0
|
1 0
| 5
| 34
|
"0 0 0 1 0 1"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C28H29N3O2S/c1-7-33-27(32)24-17(2)18(3)31(19(24)4)26-23(16-29)22-14-20(15-28(5,6)25(22)34-26)11-12-21-10-8-9-13-30-21/h8-14H,7,15H2,1-6H3/b12-11+"
|
"InChIKey=ZDIPAGRLOGNHFM-VAWYXSNFSA-N"
|
"FA938853079D8641"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.041
| null | 95
|
"ester 35 unfavorable_heavy_atom_count 60"
|
"131CFE4FEFA0C923"
|
"[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[CH:6][C:7]2=[C:8]1[S:9][C:10](=[C:11]2[C:12]#[N:13])[NH2:14])[CH:15]=[CH:16][C:17]3=[N:18][CH:19]=[CH:20][CH:21]=[CH:22]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]([CH3:47])[C:48]([CH3:50])=O)[C:51]([CH3:53])=O>>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[CH:6][C:7]2=[C:8]1[S:9][C:10](=[C:11]2[C:12]#[N:13])[N:14]3[C:48](=[C:46]([C:45](=[C:51]3[CH3:53])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH3:47])[CH3:50])[CH:15]=[CH:16][C:17]4=[N:18][CH:19]=[CH:20][CH:21]=[CH:22]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3<>C28H29N3O2S/c1-7-33-27(32)24-17(2)18(3)31(19(24)4)26-23(16-29)22-14-20(15-28(5,6)25(22)34-26)11-12-21-10-8-9-13-30-21/h8-14H,7,15H2,1-6H3/b12-11+/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-INXFLWRKBBYRGX-UHFFFAOYSA-N--ZDIPAGRLOGNHFM-VAWYXSNFSA-N"
|
"Short-RInChIKey=SA-FUHFF-VSYREYSQIO-ZDIPAGRLOG-UHFFFADPSC-NUHFF-NZJBK-NUHFF-ZZZ"
|
"Web-RInChIKey=WRPRKWQPJXKXJXGFT-NZJBKUOMZIYEFSA"
|
"A5669ACC21AA4735"
|
"CC1(C)CC(=CC2=C1SC(=C2C#N)N)C=CC3=NC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-05480"
|
"InChI=1S/C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3"
|
"InChIKey=INXFLWRKBBYRGX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05480"
|
"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
| 287
|
"6748B36D3BA80E75_3AFD2F4302939B8E_1031_UN"
|
"6748B36D3BA80E75"
|
"CC1(C)CC(=CC2=C1SC(=C2C#N)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4)C=CC5=NC=CC=C5"
|
"C29H29N3O2S"
| 483.627
| 6
| 0
| 5
| 96.15
| 0.3448
| 920.1328
| 0.5073
| 0
|
1 0
| 5
| 35
|
"0 0 0 1 0 1"
| 3
| 5
| 5
| 3
| 2
|
"InChI=1S/C29H29N3O2S/c1-5-34-28(33)25-18(2)32(24-11-8-10-21(24)25)27-23(17-30)22-15-19(16-29(3,4)26(22)35-27)12-13-20-9-6-7-14-31-20/h6-7,9,12-15H,5,8,10-11,16H2,1-4H3/b13-12+"
|
"InChIKey=XWRYAYWTKNKHJL-OUKQBFOZSA-N"
|
"6748B36D3BA80E75"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.849
| null | 102
|
"ester 35 unfavorable_heavy_atom_count 66.6667"
|
"E8D89332EB870EC9"
|
"[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[CH:6][C:7]2=[C:8]1[S:9][C:10](=[C:11]2[C:12]#[N:13])[NH2:14])[CH:15]=[CH:16][C:17]3=[N:18][CH:19]=[CH:20][CH:21]=[CH:22]3.[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH:45]([CH:46]4[CH2:47][CH2:48][CH2:49][C:50]4=O)[C:52]([CH3:54])=O>>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[CH:6][C:7]2=[C:8]1[S:9][C:10](=[C:11]2[C:12]#[N:13])[N:14]3[C:50]4=[C:46]([C:45](=[C:52]3[CH3:54])[C:43]([O:42][CH2:41][CH3:40])=[O:44])[CH2:47][CH2:48][CH2:49]4)[CH:15]=[CH:16][C:17]5=[N:18][CH:19]=[CH:20][CH:21]=[CH:22]5"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{10 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3<>C29H29N3O2S/c1-5-34-28(33)25-18(2)32(24-11-8-10-21(24)25)27-23(17-30)22-15-19(16-29(3,4)26(22)35-27)12-13-20-9-6-7-14-31-20/h6-7,9,12-15H,5,8,10-11,16H2,1-4H3/b13-12+/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-INXFLWRKBBYRGX-UHFFFAOYSA-N--XWRYAYWTKNKHJL-OUKQBFOZSA-N"
|
"Short-RInChIKey=SA-FUHFF-BVAYGCVHBJ-XWRYAYWTKN-UHFFFADPSC-NUHFF-NZGMW-NUHFF-ZZZ"
|
"Web-RInChIKey=YFFQTHCCZKLFCUSKQ-NZGMWGVJGSKYMSA"
|
"A5669ACC21AA4735"
|
"CC1(C)CC(=CC2=C1SC(=C2C#N)N)C=CC3=NC=CC=C3"
|
ENAMINE2019Q4
|
"EN300-05480"
|
"InChI=1S/C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3"
|
"InChIKey=INXFLWRKBBYRGX-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-05480"
|
"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
| 288
|
"0BE78ED77080E8E6_843077CC0BAD8B56_1031_UN"
|
"0BE78ED77080E8E6"
|
"CCCSC1=NSC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C"
|
"C15H21N3O2S2"
| 339.4698
| 7
| 0
| 6
| 110.55
| 0.5333
| 385.7991
| 0.6954
| 0
|
2 0
| 6
| 22
|
"0 0 0 0 0 0"
| 2
| 2
| 2
| 2
| 0
|
"InChI=1S/C15H21N3O2S2/c1-6-8-21-14-16-15(22-17-14)18-10(4)9(3)12(11(18)5)13(19)20-7-2/h6-8H2,1-5H3"
|
"InChIKey=IMUCZYWYNLMXRW-UHFFFAOYSA-N"
|
"0BE78ED77080E8E6"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.477
| null | 125
|
"plus 50 alkylthio_N_aromatic 40 ester 35"
|
"27FED4C5D558B534"
|
"[CH3:1][CH2:2][CH2:3][S:4][C:5]1=[N:6][S:7][C:8](=[N:9]1)[NH2:10].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]([CH3:27])[C:28]([CH3:30])=O)[C:31]([CH3:33])=O>>[CH3:1][CH2:2][CH2:3][S:4][C:5]1=[N:6][S:7][C:8](=[N:9]1)[N:10]2[C:28](=[C:26]([C:25](=[C:31]2[CH3:33])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH3:27])[CH3:30]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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!C5H9N3S2/c1-2-3-9-5-7-4(6)10-8-5/h2-3H2,1H3,(H2,6,7,8)<>C15H21N3O2S2/c1-6-8-21-14-16-15(22-17-14)18-10(4)9(3)12(11(18)5)13(19)20-7-2/h6-8H2,1-5H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-NPUZLPUABDSQRR-UHFFFAOYSA-N--IMUCZYWYNLMXRW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MDJZLOMICF-IMUCZYWYNL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IKKFLFZHPGCDJXFHP-NUHFFFADPSCTJSA"
|
"5DFF8281D2ECA471"
|
"CCCSC1=NSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-06044"
|
"InChI=1S/C5H9N3S2/c1-2-3-9-5-7-4(6)10-8-5/h2-3H2,1H3,(H2,6,7,8)"
|
"InChIKey=NPUZLPUABDSQRR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06044"
|
"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
| 289
|
"CA158C8C26C426B3_C264370EF1D578CA_1031_UN"
|
"CA158C8C26C426B3"
|
"CCCSC1=NSC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3"
|
"C16H21N3O2S2"
| 351.4808
| 7
| 0
| 6
| 110.55
| 0.5625
| 426.1295
| 0.6889
| 0
|
2 0
| 6
| 23
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 2
| 1
|
"InChI=1S/C16H21N3O2S2/c1-4-9-22-15-17-16(23-18-15)19-10(3)13(14(20)21-5-2)11-7-6-8-12(11)19/h4-9H2,1-3H3"
|
"InChIKey=SSMQJCCMKIFKCV-UHFFFAOYSA-N"
|
"CA158C8C26C426B3"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 3.285
| null | 125
|
"plus 50 alkylthio_N_aromatic 40 ester 35"
|
"AC9E5C2D78BA6B5B"
|
"[CH3:1][CH2:2][CH2:3][S:4][C:5]1=[N:6][S:7][C:8](=[N:9]1)[NH2:10].[CH3:20][CH2:21][O:22][C:23](=[O:24])[CH:25]([CH:26]2[CH2:27][CH2:28][CH2:29][C:30]2=O)[C:32]([CH3:34])=O>>[CH3:1][CH2:2][CH2:3][S:4][C:5]1=[N:6][S:7][C:8](=[N:9]1)[N:10]2[C:30]3=[C:26]([C:25](=[C:32]2[CH3:34])[C:23]([O:22][CH2:21][CH3:20])=[O:24])[CH2:27][CH2:28][CH2:29]3"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{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!C5H9N3S2/c1-2-3-9-5-7-4(6)10-8-5/h2-3H2,1H3,(H2,6,7,8)<>C16H21N3O2S2/c1-4-9-22-15-17-16(23-18-15)19-10(3)13(14(20)21-5-2)11-7-6-8-12(11)19/h4-9H2,1-3H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-NPUZLPUABDSQRR-UHFFFAOYSA-N--SSMQJCCMKIFKCV-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-RNOLWOGFZW-SSMQJCCMKI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AIBFFGHODGUSFEPFA-NUHFFFADPSCTJSA"
|
"5DFF8281D2ECA471"
|
"CCCSC1=NSC(=N1)N"
|
ENAMINE2019Q4
|
"EN300-06044"
|
"InChI=1S/C5H9N3S2/c1-2-3-9-5-7-4(6)10-8-5/h2-3H2,1H3,(H2,6,7,8)"
|
"InChIKey=NPUZLPUABDSQRR-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-06044"
|
"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
| 290
|
"C851145B7A2D10CD_F1206C20E844493F_1031_UN"
|
"C851145B7A2D10CD"
|
"[N]3(CC(N1CCOCC1)C2=CC=CS2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H28N2O3S"
| 376.5128
| 7
| 0
| 5
| 71.94
| 0.55
| 471.9726
| 0.6677
| 0
|
1 0
| 5
| 26
|
"1 0 1 0 0 0"
| 3
| 3
| 3
| 2
| 1
|
"InChI=1S/C20H28N2O3S/c1-5-25-20(23)19-14(2)15(3)22(16(19)4)13-17(18-7-6-12-26-18)21-8-10-24-11-9-21/h6-7,12,17H,5,8-11,13H2,1-4H3"
|
"InChIKey=AHBOATHXDFCWAZ-UHFFFAOYSA-N"
|
"C851145B7A2D10CD"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.344
| null | 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"C304892C383CD14A"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10]2=[CH:11][CH:12]=[CH:13][S:14]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]([CH3:38])[C:39]([CH3:41])=O)[C:42]([CH3:44])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10]2=[CH:11][CH:12]=[CH:13][S:14]2)[C:39](=[C:37]([C:36](=[C:42]3[CH3:44])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH3:38])[CH3:41]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2!C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3<>C20H28N2O3S/c1-5-25-20(23)19-14(2)15(3)22(16(19)4)13-17(18-7-6-12-26-18)21-8-10-24-11-9-21/h6-7,12,17H,5,8-11,13H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-JYYRNJZYOMUQSA-UHFFFAOYSA-N-CQYLSOVNYJDNEY-UHFFFAOYSA-N--AHBOATHXDFCWAZ-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AHPZXDMETS-AHBOATHXDF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=BEDAFUMQQHLSOPLAR-NUHFFFADPSCTJSA"
|
"28EF996D31056618"
|
"NCC(N1CCOCC1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-02561"
|
"InChI=1S/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2"
|
"InChIKey=JYYRNJZYOMUQSA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02561"
|
"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
| 291
|
"34391924B9ADF154_B7742CE2123CBAA3_1031_UN"
|
"34391924B9ADF154"
|
"[N]3(CC(N1CCOCC1)C2=CC=CS2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H28N2O3S"
| 388.5238
| 7
| 0
| 5
| 71.94
| 0.5714
| 513.6552
| 0.6548
| 0
|
1 0
| 5
| 27
|
"1 0 1 0 0 0"
| 3
| 4
| 4
| 2
| 2
|
"InChI=1S/C21H28N2O3S/c1-3-26-21(24)20-15(2)23(17-7-4-6-16(17)20)14-18(19-8-5-13-27-19)22-9-11-25-12-10-22/h5,8,13,18H,3-4,6-7,9-12,14H2,1-2H3"
|
"InChIKey=WSYCKLZUTSQMBP-UHFFFAOYSA-N"
|
"34391924B9ADF154"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 2.152
| null | 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"BE0C3D56C2CEB014"
|
"[NH2:1][CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10]2=[CH:11][CH:12]=[CH:13][S:14]2.[CH3:31][CH2:32][O:33][C:34](=[O:35])[CH:36]([CH:37]3[CH2:38][CH2:39][CH2:40][C:41]3=O)[C:43]([CH3:45])=O>>[N:1]3([CH2:2][CH:3]([N:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10]2=[CH:11][CH:12]=[CH:13][S:14]2)[C:41]4=[C:37]([C:36](=[C:43]3[CH3:45])[C:34]([O:33][CH2:32][CH3:31])=[O:35])[CH2:38][CH2:39][CH2:40]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 71
| 0
|
""
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H28N2O3S/c1-3-26-21(24)20-15(2)23(17-7-4-6-16(17)20)14-18(19-8-5-13-27-19)22-9-11-25-12-10-22/h5,8,13,18H,3-4,6-7,9-12,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-JYYRNJZYOMUQSA-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--WSYCKLZUTSQMBP-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-HXIYLTKWEV-WSYCKLZUTS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AVYUZRJUGDCOCINPU-NUHFFFADPSCTJSA"
|
"28EF996D31056618"
|
"NCC(N1CCOCC1)C2=CC=CS2"
|
ENAMINE2019Q4
|
"EN300-02561"
|
"InChI=1S/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2"
|
"InChIKey=JYYRNJZYOMUQSA-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02561"
|
"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
| 292
|
"B295112BA3D0D617_FAA26085CA42D9BE_1031_UN"
|
"B295112BA3D0D617"
|
"CCN(CC)CC[N]1C(=NC2=C1C=CC=C2)[N]3C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C23H32N4O2"
| 396.5314
| 9
| 0
| 4
| 52.29
| 0.4783
| 540.9709
| 0.5628
| 0.3333
|
2 0
| 4
| 29
|
"0 0 0 0 0 0"
| 2
| 3
| 3
| 3
| 0
|
"InChI=1S/C23H32N4O2/c1-7-25(8-2)14-15-26-20-13-11-10-12-19(20)24-23(26)27-17(5)16(4)21(18(27)6)22(28)29-9-3/h10-13H,7-9,14-15H2,1-6H3"
|
"InChIKey=GEELNZXHGHZNNH-UHFFFAOYSA-N"
|
"B295112BA3D0D617"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.372
| 4.074
| 112
|
"plus 50 ester 35 unfavorable_heavy_atom_count 26.6667"
|
"3F1085A51BC6EB20"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][N:8]1[C:9](=[N:10][C:11]2=[C:12]1[CH:13]=[CH:14][CH:15]=[CH:16]2)[NH2:17].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]([CH3:45])[C:46]([CH3:48])=O)[C:49]([CH3:51])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][N:8]1[C:9](=[N:10][C:11]2=[C:12]1[CH:13]=[CH:14][CH:15]=[CH:16]2)[N:17]3[C:46](=[C:44]([C:43](=[C:49]3[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 {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)<>C23H32N4O2/c1-7-25(8-2)14-15-26-20-13-11-10-12-19(20)24-23(26)27-17(5)16(4)21(18(27)6)22(28)29-9-3/h10-13H,7-9,14-15H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-LNQFKLQTSNFJIH-UHFFFAOYSA-N--GEELNZXHGHZNNH-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-MHAWENSXKI-GEELNZXHGH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AFPFVSXZIUXDQGZNV-NUHFFFADPSCTJSA"
|
"236D95C81303F699"
|
"CCN(CC)CC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04412"
|
"InChI=1S/C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)"
|
"InChIKey=LNQFKLQTSNFJIH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04412"
|
"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
| 293
|
"E0DB6FCCB4ACAC6F_BCF62047303A2A22_1031_UN"
|
"E0DB6FCCB4ACAC6F"
|
"CCN(CC)CC[N]1C(=NC2=C1C=CC=C2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C24H32N4O2"
| 408.5424
| 9
| 0
| 4
| 52.29
| 0.5
| 583.5532
| 0.5551
| 0.3333
|
2 0
| 4
| 30
|
"0 0 0 0 0 0"
| 2
| 4
| 4
| 3
| 1
|
"InChI=1S/C24H32N4O2/c1-5-26(6-2)15-16-27-21-13-9-8-12-19(21)25-24(27)28-17(4)22(23(29)30-7-3)18-11-10-14-20(18)28/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3"
|
"InChIKey=RZVOUDGRCRLAIC-UHFFFAOYSA-N"
|
"E0DB6FCCB4ACAC6F"
| 0
| 4
| 0
|
""
|
"0 0 0 0 0 0"
| 4.18
| 4.114
| 118
|
"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"
|
"FA81FFBCB2C6E5FB"
|
"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][N:8]1[C:9](=[N:10][C:11]2=[C:12]1[CH:13]=[CH:14][CH:15]=[CH:16]2)[NH2:17].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH:43]([CH:44]3[CH2:45][CH2:46][CH2:47][C:48]3=O)[C:50]([CH3:52])=O>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][N:8]1[C:9](=[N:10][C:11]2=[C:12]1[CH:13]=[CH:14][CH:15]=[CH:16]2)[N:17]3[C:48]4=[C:44]([C:43](=[C:50]3[CH3:52])[C:41]([O:40][CH2:39][CH3:38])=[O:42])[CH2:45][CH2:46][CH2:47]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{9 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3!C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)<>C24H32N4O2/c1-5-26(6-2)15-16-27-21-13-9-8-12-19(21)25-24(27)28-17(4)22(23(29)30-7-3)18-11-10-14-20(18)28/h8-9,12-13H,5-7,10-11,14-16H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-LNQFKLQTSNFJIH-UHFFFAOYSA-N--RZVOUDGRCRLAIC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-AAISIFFXVY-RZVOUDGRCR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IFWFYSCIZQLAROBJN-NUHFFFADPSCTJSA"
|
"236D95C81303F699"
|
"CCN(CC)CC[N]1C(=NC2=C1C=CC=C2)N"
|
ENAMINE2019Q4
|
"EN300-04412"
|
"InChI=1S/C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)"
|
"InChIKey=LNQFKLQTSNFJIH-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-04412"
|
"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
| 294
|
"896F76F812A87B4D_6F53C9F5BA12D248_1031_UN"
|
"896F76F812A87B4D"
|
"[N]4(C1=NC(=C(S1)C2=C(C=CC=C2)Cl)C3=C(C=CC=C3)Cl)C(=C(C(=C4C)C(OCC)=O)C)C"
|
"C25H22Cl2N2O2S"
| 485.427
| 6
| 0
| 4
| 72.36
| 0.2
| 655.4314
| 0.3307
| 0.5
|
1 0
| 4
| 32
|
"0 0 0 0 0 0"
| 4
| 4
| 4
| 4
| 0
|
"InChI=1S/C25H22Cl2N2O2S/c1-5-31-24(30)21-14(2)15(3)29(16(21)4)25-28-22(17-10-6-8-12-19(17)26)23(32-25)18-11-7-9-13-20(18)27/h6-13H,5H2,1-4H3"
|
"InChIKey=BUGUGZCSNSLVMB-UHFFFAOYSA-N"
|
"896F76F812A87B4D"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 7.19
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 46.6667"
|
"FB1A480B3E8449A4"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]2)[Cl:13])[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20].[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]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]2)[Cl:13])[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20])[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!C15H10Cl2N2S/c16-11-7-3-1-5-9(11)13-14(20-15(18)19-13)10-6-2-4-8-12(10)17/h1-8H,(H2,18,19)<>C25H22Cl2N2O2S/c1-5-31-24(30)21-14(2)15(3)29(16(21)4)25-28-22(17-10-6-8-12-19(17)26)23(32-25)18-11-7-9-13-20(18)27/h6-13H,5H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-OKEZTKMCIMHKKO-UHFFFAOYSA-N--BUGUGZCSNSLVMB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-JJEXAPBCJZ-BUGUGZCSNS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=OMQINTYCXBGJBALQA-NUHFFFADPSCTJSA"
|
"B69C3CB86353FD6F"
|
"NC1=NC(=C(S1)C2=C(C=CC=C2)Cl)C3=C(C=CC=C3)Cl"
|
ENAMINE2019Q4
|
"EN300-02905"
|
"InChI=1S/C15H10Cl2N2S/c16-11-7-3-1-5-9(11)13-14(20-15(18)19-13)10-6-2-4-8-12(10)17/h1-8H,(H2,18,19)"
|
"InChIKey=OKEZTKMCIMHKKO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02905"
|
"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
| 295
|
"FEF1D3AC110C43DE_29078937406A21D4_1031_UN"
|
"FEF1D3AC110C43DE"
|
"[N]4(C1=NC(=C(S1)C2=C(C=CC=C2)Cl)C3=C(C=CC=C3)Cl)C5=C(C(=C4C)C(OCC)=O)CCC5"
|
"C26H22Cl2N2O2S"
| 497.438
| 6
| 0
| 4
| 72.36
| 0.2308
| 699.203
| 0.3267
| 0.5
|
1 0
| 4
| 33
|
"0 0 0 0 0 0"
| 4
| 5
| 5
| 4
| 1
|
"InChI=1S/C26H22Cl2N2O2S/c1-3-32-25(31)22-15(2)30(21-14-8-11-18(21)22)26-29-23(16-9-4-6-12-19(16)27)24(33-26)17-10-5-7-13-20(17)28/h4-7,9-10,12-13H,3,8,11,14H2,1-2H3"
|
"InChIKey=OXDGYUUTQUQSOS-UHFFFAOYSA-N"
|
"FEF1D3AC110C43DE"
| 1
| null | 0
|
""
|
"0 0 0 0 0 0"
| 6.998
| null | 88
|
"ester 35 unfavorable_heavy_atom_count 53.3333"
|
"A9C85CDEC4E54CD3"
|
"[NH2:1][C:2]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]2)[Cl:13])[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20].[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]1=[N:3][C:4](=[C:5]([S:6]1)[C:7]2=[C:8]([CH:9]=[CH:10][CH:11]=[CH:12]2)[Cl:13])[C:14]3=[C:15]([CH:16]=[CH:17][CH:18]=[CH:19]3)[Cl:20])[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!C15H10Cl2N2S/c16-11-7-3-1-5-9(11)13-14(20-15(18)19-13)10-6-2-4-8-12(10)17/h1-8H,(H2,18,19)<>C26H22Cl2N2O2S/c1-3-32-25(31)22-15(2)30(21-14-8-11-18(21)22)26-29-23(16-9-4-6-12-19(16)27)24(33-26)17-10-5-7-13-20(17)28/h4-7,9-10,12-13H,3,8,11,14H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-SWKXEGKWOQENLT-UHFFFAOYSA-N-OKEZTKMCIMHKKO-UHFFFAOYSA-N--OXDGYUUTQUQSOS-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-DBWIEXPSQZ-OXDGYUUTQU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CEIALABOJLXIMRKBT-NUHFFFADPSCTJSA"
|
"B69C3CB86353FD6F"
|
"NC1=NC(=C(S1)C2=C(C=CC=C2)Cl)C3=C(C=CC=C3)Cl"
|
ENAMINE2019Q4
|
"EN300-02905"
|
"InChI=1S/C15H10Cl2N2S/c16-11-7-3-1-5-9(11)13-14(20-15(18)19-13)10-6-2-4-8-12(10)17/h1-8H,(H2,18,19)"
|
"InChIKey=OKEZTKMCIMHKKO-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02905"
|
"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
| 296
|
"7C95ABD07FF863A2_3826B24BEEA8B1B2_1031_UN"
|
"7C95ABD07FF863A2"
|
"CC1=N[N](C(=C1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3=CC=C(C=C3)C"
|
"C21H25N3O2"
| 351.4474
| 5
| 0
| 3
| 49.05
| 0.3333
| 491.6479
| 0.6989
| 0.3333
|
1 0
| 3
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C21H25N3O2/c1-7-26-21(25)20-15(4)16(5)23(17(20)6)19-12-14(3)22-24(19)18-10-8-13(2)9-11-18/h8-12H,7H2,1-6H3"
|
"InChIKey=ZVOAKBAOKOFQPX-UHFFFAOYSA-N"
|
"7C95ABD07FF863A2"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.796
| 4.834
| 42
|
"ester 35 unfavorable_heavy_atom_count 6.66667"
|
"821BCBD622B0EDEC"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14].[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=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:36](=[C:34]([C:33](=[C:39]2[CH3:41])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH3:35])[CH3:38])[C:8]3=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]3)[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3<>C21H25N3O2/c1-7-26-21(25)20-15(4)16(5)23(17(20)6)19-12-14(3)22-24(19)18-10-8-13(2)9-11-18/h8-12H,7H2,1-6H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-WQUNBEPKWJLYJD-UHFFFAOYSA-N--ZVOAKBAOKOFQPX-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-BJKNSCFJXL-ZVOAKBAOKO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=CFDLCIGCEGSIQKIFL-NUHFFFADPSCTJSA"
|
"E1E9470637E99E95"
|
"CC1=N[N](C(=C1)N)C2=CC=C(C=C2)C"
|
ENAMINE2019Q4
|
"EN300-02445"
|
"InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3"
|
"InChIKey=WQUNBEPKWJLYJD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02445"
|
"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
| 297
|
"337DCB47733ED053_7E72F28914D0422E_1031_UN"
|
"337DCB47733ED053"
|
"CC1=N[N](C(=C1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4=CC=C(C=C4)C"
|
"C22H25N3O2"
| 363.4584
| 5
| 0
| 3
| 49.05
| 0.3636
| 533.6509
| 0.6976
| 0.3333
|
1 0
| 3
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C22H25N3O2/c1-5-27-22(26)21-16(4)24(19-8-6-7-18(19)21)20-13-15(3)23-25(20)17-11-9-14(2)10-12-17/h9-13H,5-8H2,1-4H3"
|
"InChIKey=UQQDTKUFUNRVNC-UHFFFAOYSA-N"
|
"337DCB47733ED053"
| 0
| 3
| 0
|
""
|
"0 0 0 0 0 0"
| 4.604
| 4.874
| 48
|
"ester 35 unfavorable_heavy_atom_count 13.3333"
|
"3112C80FE55BC512"
|
"[CH3:1][C:2]1=[N:3][N:4]([C:5](=[CH:6]1)[NH2:7])[C:8]2=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]2)[CH3:14].[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=[N:3][N:4]([C:5](=[CH:6]1)[N:7]2[C:38]3=[C:34]([C:33](=[C:40]2[CH3:42])[C:31]([O:30][CH2:29][CH3:28])=[O:32])[CH2:35][CH2:36][CH2:37]3)[C:8]4=[CH:9][CH:10]=[C:11]([CH:12]=[CH:13]4)[CH3:14]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{5 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C22H25N3O2/c1-5-27-22(26)21-16(4)24(19-8-6-7-18(19)21)20-13-15(3)23-25(20)17-11-9-14(2)10-12-17/h9-13H,5-8H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-WQUNBEPKWJLYJD-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--UQQDTKUFUNRVNC-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-SCPJCRJABX-UQQDTKUFUN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=IOFROZYFQVSPIZOYU-NUHFFFADPSCTJSA"
|
"E1E9470637E99E95"
|
"CC1=N[N](C(=C1)N)C2=CC=C(C=C2)C"
|
ENAMINE2019Q4
|
"EN300-02445"
|
"InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3"
|
"InChIKey=WQUNBEPKWJLYJD-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02445"
|
"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
| 298
|
"9BAEF0883C3F68FC_56AD73DE38966E07_1031_UN"
|
"9BAEF0883C3F68FC"
|
"[N]3(C2=NC=C(CC1=CC=C(C=C1)Br)S2)C(=C(C(=C3C)C(OCC)=O)C)C"
|
"C20H21BrN2O2S"
| 433.3621
| 6
| 0
| 4
| 72.36
| 0.3
| 486.4316
| 0.5539
| 0.3333
|
1 0
| 4
| 26
|
"0 0 0 0 0 0"
| 3
| 3
| 3
| 3
| 0
|
"InChI=1S/C20H21BrN2O2S/c1-5-25-19(24)18-12(2)13(3)23(14(18)4)20-22-11-17(26-20)10-15-6-8-16(21)9-7-15/h6-9,11H,5,10H2,1-4H3"
|
"InChIKey=LGCAXLGBWGCWIW-UHFFFAOYSA-N"
|
"9BAEF0883C3F68FC"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.332
| null | 76
|
"ester 35 unfavorable_heavy_atom_count 6.66667 bromine 34"
|
"C3E1259C81D17FFD"
|
"[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]([CH3:31])[C:32]([CH3:34])=O)[C:35]([CH3:37])=O>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2)[C:32](=[C:30]([C:29](=[C:35]3[CH3:37])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH3:31])[CH3:34]"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H16O4/c1-5-14-10(13)9(8(4)12)6(2)7(3)11/h6,9H,5H2,1-4H3!C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)<>C20H21BrN2O2S/c1-5-25-19(24)18-12(2)13(3)23(14(18)4)20-22-11-17(26-20)10-15-6-8-16(21)9-7-15/h6-9,11H,5,10H2,1-4H3/d+"
|
"Long-RInChIKey=SA-FUHFF-CQYLSOVNYJDNEY-UHFFFAOYSA-N-HGWLTZOMQZIUBW-UHFFFAOYSA-N--LGCAXLGBWGCWIW-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-ATGNEASWPC-LGCAXLGBWG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=AVHXVZOEHQHQAXYRU-NUHFFFADPSCTJSA"
|
"8F628693E1D74120"
|
"NC2=NC=C(CC1=CC=C(C=C1)Br)S2"
|
ENAMINE2019Q4
|
"EN300-02544"
|
"InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)"
|
"InChIKey=HGWLTZOMQZIUBW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02544"
|
"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
| 299
|
"E38D4255142C7823_10F9331CC2EE9D9B_1031_UN"
|
"E38D4255142C7823"
|
"[N]3(C2=NC=C(CC1=CC=C(C=C1)Br)S2)C4=C(C(=C3C)C(OCC)=O)CCC4"
|
"C21H21BrN2O2S"
| 445.3731
| 6
| 0
| 4
| 72.36
| 0.3333
| 528.311
| 0.5446
| 0.3333
|
1 0
| 4
| 27
|
"0 0 0 0 0 0"
| 3
| 4
| 4
| 3
| 1
|
"InChI=1S/C21H21BrN2O2S/c1-3-26-20(25)19-13(2)24(18-6-4-5-17(18)19)21-23-12-16(27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3"
|
"InChIKey=OMQMIOQADADHOB-UHFFFAOYSA-N"
|
"E38D4255142C7823"
| 0
| null | 0
|
""
|
"0 0 0 0 0 0"
| 4.14
| null | 82
|
"ester 35 unfavorable_heavy_atom_count 13.3333 bromine 34"
|
"AFC76F6DD56CDBBB"
|
"[NH2:1][C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2.[CH3:24][CH2:25][O:26][C:27](=[O:28])[CH:29]([CH:30]3[CH2:31][CH2:32][CH2:33][C:34]3=O)[C:36]([CH3:38])=O>>[N:1]3([C:2]2=[N:3][CH:4]=[C:5]([CH2:6][C:7]1=[CH:8][CH:9]=[C:10]([CH:11]=[CH:12]1)[Br:13])[S:14]2)[C:34]4=[C:30]([C:29](=[C:36]3[CH3:38])[C:27]([O:26][CH2:25][CH3:24])=[O:28])[CH2:31][CH2:32][CH2:33]4"
|
Paal-Knorr Pyrrole Synthesis
| 1,031
| 81
| 0
|
"{product {{2 {}}} {link none deltapoints 10 target aromatic locant savedatom*1 multiplier 1 basepoints 10 operation add sourceline 77 sourcefileidx 0}}"
|
""
|
""
|
""
| 1
| 1
| 0
|
"RInChI=1.00.1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)!C11H16O4/c1-3-15-11(14)10(7(2)12)8-5-4-6-9(8)13/h8,10H,3-6H2,1-2H3<>C21H21BrN2O2S/c1-3-26-20(25)19-13(2)24(18-6-4-5-17(18)19)21-23-12-16(27-21)11-14-7-9-15(22)10-8-14/h7-10,12H,3-6,11H2,1-2H3/d+"
|
"Long-RInChIKey=SA-FUHFF-HGWLTZOMQZIUBW-UHFFFAOYSA-N-SWKXEGKWOQENLT-UHFFFAOYSA-N--OMQMIOQADADHOB-UHFFFAOYSA-N"
|
"Short-RInChIKey=SA-FUHFF-LIVGFOKKHM-OMQMIOQADA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
|
"Web-RInChIKey=FENPCPSZCGGQGXMGE-NUHFFFADPSCTJSA"
|
"8F628693E1D74120"
|
"NC2=NC=C(CC1=CC=C(C=C1)Br)S2"
|
ENAMINE2019Q4
|
"EN300-02544"
|
"InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)"
|
"InChIKey=HGWLTZOMQZIUBW-UHFFFAOYSA-N"
| 0
| 0
|
"www.enaminestore.com/catalog/EN300-02544"
|
"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
| 300
|
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