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Datasets:
Metanova
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SAVI-2020

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product_name
stringlengths
43
43
product_hashisy
stringlengths
18
18
product_smiles
stringlengths
16
119
formula
stringlengths
8
20
weight
float64
137
841
rotbonds
int64
3
27
h_donors
int64
0
5
h_acceptors
int64
2
23
e_tpsa
float64
26.3
233
fsp3
float64
0
0.97
complexity
float64
104
1.32k
product_qed_score
float64
0.06
0.94
⌀
benzenoid_index
float64
0
1
charged_group_counts
stringclasses
18 values
hydrogen_bond_center_count
int64
2
23
heavy_atoms
int64
10
56
stereo_count
stringclasses
52 values
ring_system_count
int64
0
7
e_nesssr
int64
0
10
e_nsssr
int64
0
9
product_aroring_count
int64
0
7
product_aliring_count
int64
0
9
stdinchi
stringlengths
52
280
stdinchikey
stringlengths
38
38
product_stereo_tauto_hash
stringlengths
18
18
ro5_violations
float64
0
3
⌀
ro3_violations
float64
0
6
⌀
pains_filter_match_count
int64
0
3
pains_filter_match_name
stringclasses
14 values
genotoxic_alerts
stringclasses
18 values
xlogp2
float64
-4.9
12.9
⌀
xlogp
float64
-5.07
12.6
⌀
bw_demerit_score
int64
35
2.1k
bw_demerit_components
stringlengths
10
217
reaction_hashisy
stringlengths
18
18
reaction_smiles
stringlengths
141
845
transform_name
stringclasses
1 value
transform_id
int64
6.03k
6.03k
lhasa_score
int64
47
47
min_delta
int64
0
0
lhasa_scoring_history
stringclasses
1 value
lhasa_reaction_conditions
stringclasses
1 value
lhasa_reaction_actual_conditions
stringclasses
1 value
lhasa_reaction_warnings
stringclasses
1 value
reaction_delta_ring_count
int64
0
0
reaction_delta_aroring_count
int64
0
0
reaction_delta_aliring_count
int64
0
0
rinchi
stringlengths
128
590
rinchikey_long
stringlengths
110
110
rinchikey_short
stringlengths
81
81
rinchikey_web
stringlengths
49
49
r1_hashisy
stringclasses
429 values
r1_smiles
stringclasses
429 values
r1_bbsource
stringclasses
1 value
r1_ident
stringclasses
429 values
r1_inchi
stringclasses
429 values
r1_inchikey
stringclasses
429 values
r1_protection_required
int64
0
0
r1_protected
int64
0
0
r1_url
stringclasses
429 values
r2_hashisy
stringlengths
18
18
r2_smiles
stringlengths
6
64
r2_bbsource
stringclasses
1 value
r2_ident
stringlengths
13
15
r2_inchi
stringlengths
35
164
r2_inchikey
stringlengths
38
38
r2_protection_required
int64
0
0
r2_protected
int64
0
0
r2_url
stringlengths
42
44
fmt_chunkid
int64
304
337
score_class
stringclasses
1 value
record_number
int64
1
77k
"61A77BD3826E0AD0_554BFAE008D564C8_6031_UN"
"61A77BD3826E0AD0"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3OCCC3C"
"C15H17NO4S"
307.3636
6
0
6
89.8
0.4667
367.5828
0.7358
0
1 0
6
21
"2 0 2 0 0 0"
3
3
3
2
1
"InChI=1S/C15H17NO4S/c1-10-4-6-18-11(10)5-7-19-15(17)13-14(20-9-16-13)12-3-2-8-21-12/h2-3,8-11H,4-7H2,1H3"
"InChIKey=FPQADJBFVMQUTQ-UHFFFAOYSA-N"
"61A77BD3826E0AD0"
0
null
0
""
"0 0 0 0 0 0"
2.098
null
35
"ester 35"
"2C0A1A8E1812E2D0"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]3[CH2:21][CH2:22][O:23][CH:24]3[CH2:25][CH2:26]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:26][CH2:25][CH:24]3[O:23][CH2:22][CH2:21][CH:20]3[CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H17NO4S/c1-10-4-6-18-11(10)5-7-19-15(17)13-14(20-9-16-13)12-3-2-8-21-12/h2-3,8-11H,4-7H2,1H3<>C7H14O2/c1-6-3-5-9-7(6)2-4-8/h6-8H,2-5H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-FPQADJBFVMQUTQ-UHFFFAOYSA-N--JHDSJZQUTVBWSR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-FPQADJBFVM-PWGDIRKZID-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=HZPSXVKBWYQCBNABI-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"8F891CCA224A25C1"
"CC1CCOC1CCO"
ENAMINE2019Q4
"EN300-6499501"
"InChI=1S/C7H14O2/c1-6-3-5-9-7(6)2-4-8/h6-8H,2-5H2,1H3"
"InChIKey=JHDSJZQUTVBWSR-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6499501"
304
plus
22,898
"46BED227B506FAC0_C42C347BD57866CD_6031_UN"
"46BED227B506FAC0"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@@H]3C[C@@H]([C@H](N)C3)C4"
"C16H18N2O3S"
318.3898
5
1
6
106.59
0.5
435.614
0.8243
0
2 0
6
22
"4 4 0 0 0 0"
3
5
4
2
3
"InChI=1S/C16H18N2O3S/c17-12-6-9-4-10(12)5-11(9)7-20-16(19)14-15(21-8-18-14)13-2-1-3-22-13/h1-3,8-12H,4-7,17H2/t9-,10-,11+,12-/m1/s1"
"InChIKey=CNJMSGRRMFOXQV-WISYIIOYSA-N"
"46BED227B506FAC0"
0
null
0
""
"0 0 0 0 0 0"
1.701
null
85
"plus 50 ester 35"
"92A320697EEB2699"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][C@H:20]3[C@@H:22]4[CH2:24][C@H:25]([CH2:27]3)[C@@H:28]([CH2:30]4)[CH2:31]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C@H:28]4[C@@H:25]3[CH2:24][C@@H:22]([C@H:20]([NH2:19])[CH2:27]3)[CH2:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H18N2O3S/c17-12-6-9-4-10(12)5-11(9)7-20-16(19)14-15(21-8-18-14)13-2-1-3-22-13/h1-3,8-12H,4-7,17H2/t9-,10-,11+,12-/m1/s1<>C8H15NO/c9-8-3-5-1-6(8)2-7(5)4-10/h5-8,10H,1-4,9H2/t5-,6-,7+,8-/m1/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-CNJMSGRRMFOXQV-WISYIIOYSA-N--WGZQUMKILJKQKQ-OOJXKGFFSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-CNJMSGRRMF-PESXHANXMY-UHFFFADPSC-NHNXM-NACAJ-NUHFF-ZZZ"
"Web-RInChIKey=YIDVBKWOUIFBIVDFG-NIMSDZNIOAGVMSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"1EEED251FFE727C4"
"N[C@H]1[C@@H]2C[C@H](C1)[C@@H](C2)CO"
ENAMINE2019Q4
"EN300-6499502"
"InChI=1S/C8H15NO/c9-8-3-5-1-6(8)2-7(5)4-10/h5-8,10H,1-4,9H2/t5-,6-,7+,8-/m1/s1"
"InChIKey=WGZQUMKILJKQKQ-OOJXKGFFSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6499502"
304
plus
22,899
"D5A12E82DD1700C8_C2748EE6925A3706_6031_UN"
"D5A12E82DD1700C8"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4OCCN(C3=NC=C[N]3C)C4"
"C17H18N4O4S"
374.4136
6
0
8
110.86
0.3529
499.3833
0.6217
0
3 0
8
26
"1 0 1 0 0 0"
4
4
4
3
1
"InChI=1S/C17H18N4O4S/c1-20-5-4-18-17(20)21-6-7-23-12(9-21)10-24-16(22)14-15(25-11-19-14)13-3-2-8-26-13/h2-5,8,11-12H,6-7,9-10H2,1H3"
"InChIKey=MSNFDCRCAJISSU-UHFFFAOYSA-N"
"D5A12E82DD1700C8"
0
null
0
""
"0 0 0 0 0 0"
1.484
null
142
"plus 100 ester 35 unfavorable_heavy_atom_count 6.66667"
"D26DA7C650E86D2F"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[CH:21]=[CH:22][N:23]=[C:24]3[N:25]4[CH2:26][CH2:27][O:28][CH:29]([CH2:30]O)[CH2:32]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:30][CH:29]4[O:28][CH2:27][CH2:26][N:25]([C:24]3=[N:23][CH:22]=[CH:21][N:20]3[CH3:19])[CH2:32]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H18N4O4S/c1-20-5-4-18-17(20)21-6-7-23-12(9-21)10-24-16(22)14-15(25-11-19-14)13-3-2-8-26-13/h2-5,8,11-12H,6-7,9-10H2,1H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H15N3O2/c1-11-3-2-10-9(11)12-4-5-14-8(6-12)7-13/h2-3,8,13H,4-7H2,1H3/d-"
"Long-RInChIKey=SA-BUHFF-MSNFDCRCAJISSU-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-LZQAAKUGINNGHT-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-MSNFDCRCAJ-YSNFVTVXGS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QMECFTCULMUSAIIMW-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"18B668CCB8C5760F"
"C[N]1C=CN=C1N2CCOC(CO)C2"
ENAMINE2019Q4
"EN300-2875640"
"InChI=1S/C9H15N3O2/c1-11-3-2-10-9(11)12-4-5-14-8(6-12)7-13/h2-3,8,13H,4-7H2,1H3"
"InChIKey=LZQAAKUGINNGHT-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-2875640"
304
plus
22,900
"0D478AE9F05191D4_9B5CA2C45361352F_6031_UN"
"0D478AE9F05191D4"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=N3)Cl"
"C13H8ClN3O3S"
321.7375
5
0
7
106.35
0.0769
376.5706
0.6742
0
3 0
7
21
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C13H8ClN3O3S/c14-9-3-4-15-10(17-9)6-19-13(18)11-12(20-7-16-11)8-2-1-5-21-8/h1-5,7H,6H2"
"InChIKey=HSYXTUVZYAZAQG-UHFFFAOYSA-N"
"0D478AE9F05191D4"
0
null
0
""
"0 0 0 0 0 0"
1.307
null
135
"plus 100 ester 35"
"03A76E2F67842D0C"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][C:23](=[CH:24][CH:25]=[N:26]3)[Cl:27])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][C:23](=[CH:24][CH:25]=[N:26]3)[Cl:27]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H8ClN3O3S/c14-9-3-4-15-10(17-9)6-19-13(18)11-12(20-7-16-11)8-2-1-5-21-8/h1-5,7H,6H2<>C5H5ClN2O/c6-4-1-2-7-5(3-9)8-4/h1-2,9H,3H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-HSYXTUVZYAZAQG-UHFFFAOYSA-N--CRABMBGSETWPJO-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-HSYXTUVZYA-QKCHXKSNAU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=GZXYOSXYLWAZBXVNG-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"419E44EE79FE7426"
"OCC1=NC(=CC=N1)Cl"
ENAMINE2019Q4
"EN300-3263871"
"InChI=1S/C5H5ClN2O/c6-4-1-2-7-5(3-9)8-4/h1-2,9H,3H2"
"InChIKey=CRABMBGSETWPJO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-3263871"
304
plus
22,901
"6A4C62355217EA6C_D39599117C2C621E_6031_UN"
"6A4C62355217EA6C"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C[N]4C=NC5=C4C=CC=C5"
"C23H17N3O3S"
415.4656
7
0
6
98.39
0.087
586.0406
0.4296
0.4
2 0
6
30
"0 0 0 0 0 0"
4
5
5
5
0
"InChI=1S/C23H17N3O3S/c27-23(21-22(29-15-25-21)20-6-3-11-30-20)28-13-17-9-7-16(8-10-17)12-26-14-24-18-4-1-2-5-19(18)26/h1-11,14-15H,12-13H2"
"InChIKey=XLXYWVJGBISYOP-UHFFFAOYSA-N"
"6A4C62355217EA6C"
0
null
0
""
"0 0 0 0 0 0"
4.109
null
118
"plus 50 ester 35 unfavorable_heavy_atom_count 33.3333"
"0E1ABAF7B0076D8D"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][N:28]4[CH:29]=[N:30][C:31]5=[C:32]4[CH:33]=[CH:34][CH:35]=[CH:36]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[CH2:27][N:28]4[CH:29]=[N:30][C:31]5=[C:32]4[CH:33]=[CH:34][CH:35]=[CH:36]5"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H14N2O/c18-10-13-7-5-12(6-8-13)9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11,18H,9-10H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H17N3O3S/c27-23(21-22(29-15-25-21)20-6-3-11-30-20)28-13-17-9-7-16(8-10-17)12-26-14-24-18-4-1-2-5-19(18)26/h1-11,14-15H,12-13H2/d+"
"Long-RInChIKey=SA-FUHFF-BZZVEQIHURWLCW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--XLXYWVJGBISYOP-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-CWSWYFZCUD-XLXYWVJGBI-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=TZDQDONVDVLXKACCJ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"09577F3B56B32317"
"OCC1=CC=C(C=C1)C[N]2C=NC3=C2C=CC=C3"
ENAMINE2019Q4
"EN300-6501357"
"InChI=1S/C15H14N2O/c18-10-13-7-5-12(6-8-13)9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11,18H,9-10H2"
"InChIKey=BZZVEQIHURWLCW-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6501357"
304
plus
22,902
"CA928819E9C1EAAB_1C9959404507872C_6031_UN"
"CA928819E9C1EAAB"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C3=CC(=C(C=C3)C#N)OC)C"
"C19H16N2O4S"
368.4064
7
0
7
113.59
0.2105
536.8773
0.607
0.3333
1 0
7
26
"1 0 1 0 0 0"
3
3
3
3
0
"InChI=1S/C19H16N2O4S/c1-12(13-5-6-14(9-20)15(8-13)23-2)10-24-19(22)17-18(25-11-21-17)16-4-3-7-26-16/h3-8,11-12H,10H2,1-2H3"
"InChIKey=VJUJSYDUQKVOGY-UHFFFAOYSA-N"
"CA928819E9C1EAAB"
0
null
0
""
"0 0 0 0 0 0"
2.889
null
42
"ester 35 unfavorable_heavy_atom_count 6.66667"
"137892E72D08A4F6"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([CH:23]=[CH:24][C:25](=[CH:26]3)[CH:27]([CH3:28])[CH2:29]O)[C:31]#[N:32]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][CH:27]([C:25]3=[CH:26][C:21](=[C:22]([CH:23]=[CH:24]3)[C:31]#[N:32])[O:20][CH3:19])[CH3:28]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H13NO2/c1-8(7-13)9-3-4-10(6-12)11(5-9)14-2/h3-5,8,13H,7H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16N2O4S/c1-12(13-5-6-14(9-20)15(8-13)23-2)10-24-19(22)17-18(25-11-21-17)16-4-3-7-26-16/h3-8,11-12H,10H2,1-2H3/d+"
"Long-RInChIKey=SA-FUHFF-NMUZLQMNZSHYKL-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VJUJSYDUQKVOGY-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-DFUVYYDGJC-VJUJSYDUQK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=WGEOPTYHRDOGMRWFD-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C65BBF6A6F98C625"
"COC1=C(C=CC(=C1)C(C)CO)C#N"
ENAMINE2019Q4
"EN300-6501366"
"InChI=1S/C11H13NO2/c1-8(7-13)9-3-4-10(6-12)11(5-9)14-2/h3-5,8,13H,7H2,1-2H3"
"InChIKey=NMUZLQMNZSHYKL-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6501366"
304
plus
22,903
"75B73288E947C8B3_BF13E424DFA89663_6031_UN"
"75B73288E947C8B3"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC=CC[C@H]3C(F)(F)F"
"C16H14F3NO3S"
357.3467
5
0
8
80.57
0.375
485.6783
0.527
0
1 0
8
24
"2 2 0 0 0 0"
3
3
3
2
1
"InChI=1S/C16H14F3NO3S/c17-16(18,19)11-5-2-1-4-10(11)8-22-15(21)13-14(23-9-20-13)12-6-3-7-24-12/h1-3,6-7,9-11H,4-5,8H2/t10-,11+/m0/s1"
"InChIKey=PZVNDFANNIAVKX-WDEREUQCSA-N"
"75B73288E947C8B3"
0
null
0
""
"0 0 0 0 0 0"
4.107
null
35
"ester 35"
"A8FB026A1A4E0E0A"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C@@H:21]3[CH2:23][CH:24]=[CH:25][CH2:26][C@H:27]3[C:29]([F:30])([F:31])[F:32])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C@@H:21]3[CH2:23][CH:24]=[CH:25][CH2:26][C@H:27]3[C:29]([F:30])([F:31])[F:32]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H14F3NO3S/c17-16(18,19)11-5-2-1-4-10(11)8-22-15(21)13-14(23-9-20-13)12-6-3-7-24-12/h1-3,6-7,9-11H,4-5,8H2/t10-,11+/m0/s1<>C8H11F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-2,6-7,12H,3-5H2/t6-,7+/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-PZVNDFANNIAVKX-WDEREUQCSA-N--KHVXWCIAQPSQDY-NKWVEPMBSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-PZVNDFANNI-DZLWJAFHWO-UHFFFADPSC-NQGMD-NWNEZ-NUHFF-ZZZ"
"Web-RInChIKey=QVWMVLJHGCEUEKUBO-NLBWDBMAENMQRSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"65D1020EF537D76A"
"OC[C@@H]1CC=CC[C@H]1C(F)(F)F"
ENAMINE2019Q4
"EN300-6501409"
"InChI=1S/C8H11F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-2,6-7,12H,3-5H2/t6-,7+/m0/s1"
"InChIKey=KHVXWCIAQPSQDY-NKWVEPMBSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6501409"
304
plus
22,904
"C412961DA22965E7_7E3548A98D3F70DC_6031_UN"
"C412961DA22965E7"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCC3C(F)(F)F"
"C16H16F3NO3S"
359.3625
5
0
8
80.57
0.5
448.7738
0.7116
0
1 0
8
24
"2 0 2 0 0 0"
3
3
3
2
1
"InChI=1S/C16H16F3NO3S/c17-16(18,19)11-5-2-1-4-10(11)8-22-15(21)13-14(23-9-20-13)12-6-3-7-24-12/h3,6-7,9-11H,1-2,4-5,8H2"
"InChIKey=DPRRMOVABXSKRA-UHFFFAOYSA-N"
"C412961DA22965E7"
0
null
0
""
"0 0 0 0 0 0"
4.623
null
35
"ester 35"
"EC20C92592DB7626"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH:26]3[C:27]([F:28])([F:29])[F:30])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH:26]3[C:27]([F:28])([F:29])[F:30]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H16F3NO3S/c17-16(18,19)11-5-2-1-4-10(11)8-22-15(21)13-14(23-9-20-13)12-6-3-7-24-12/h3,6-7,9-11H,1-2,4-5,8H2<>C8H13F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h6-7,12H,1-5H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-DPRRMOVABXSKRA-UHFFFAOYSA-N--UBVIOLAYXMDHEN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-DPRRMOVABX-BKZMXJRTOF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ZGWANHGHPTUQGNZDQ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"A4F7AE83A7A031D5"
"OCC1CCCCC1C(F)(F)F"
ENAMINE2019Q4
"EN300-3473116"
"InChI=1S/C8H13F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h6-7,12H,1-5H2"
"InChIKey=UBVIOLAYXMDHEN-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-3473116"
304
plus
22,905
"03664099A090051D_705D49B866EDB726_6031_UN"
"03664099A090051D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]3C[C]4(C3)C[C](F)(F)C4"
"C16H15F2NO3S"
339.3562
5
0
7
80.57
0.5
473.9458
0.7517
0
1 0
7
23
"0 0 0 0 0 0"
3
4
4
2
2
"InChI=1S/C16H15F2NO3S/c17-16(18)7-15(8-16)4-10(5-15)6-21-14(20)12-13(22-9-19-12)11-2-1-3-23-11/h1-3,9-10H,4-8H2"
"InChIKey=VORCFPPHVGBRDP-UHFFFAOYSA-N"
"03664099A090051D"
0
null
0
""
"0 0 0 0 0 0"
3.419
null
35
"ester 35"
"ED2391164F9B7A39"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:23][C:24]4([CH2:25]3)[CH2:26][C:27]([F:28])([F:29])[CH2:30]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:23][C:24]4([CH2:25]3)[CH2:26][C:27]([F:28])([F:29])[CH2:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H15F2NO3S/c17-16(18)7-15(8-16)4-10(5-15)6-21-14(20)12-13(22-9-19-12)11-2-1-3-23-11/h1-3,9-10H,4-8H2<>C8H12F2O/c9-8(10)4-7(5-8)1-6(2-7)3-11/h6,11H,1-5H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-VORCFPPHVGBRDP-UHFFFAOYSA-N--WODCDTHGAVMJCE-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-VORCFPPHVG-QXWOIVJZEP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ZEHNBZVNPDOJRPOSL-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"AA9FAF924C72F62F"
"OC[CH]1C[C]2(C1)C[C](F)(F)C2"
ENAMINE2019Q4
"EN300-4781837"
"InChI=1S/C8H12F2O/c9-8(10)4-7(5-8)1-6(2-7)3-11/h6,11H,1-5H2"
"InChIKey=WODCDTHGAVMJCE-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-4781837"
304
plus
22,906
"9F00E1AC768FFAAC_F1073D91C6B341DE_6031_UN"
"9F00E1AC768FFAAC"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCO[S](C3=CC=C(C)C=C3)(=O)=O"
"C17H15NO6S2"
393.4286
8
0
8
132.32
0.1765
570.2924
0.4022
0.3333
1 0
8
26
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C17H15NO6S2/c1-12-4-6-13(7-5-12)26(20,21)24-9-8-22-17(19)15-16(23-11-18-15)14-3-2-10-25-14/h2-7,10-11H,8-9H2,1H3"
"InChIKey=KLSJQDHSXFHJRU-UHFFFAOYSA-N"
"9F00E1AC768FFAAC"
0
null
0
""
"0 0 0 0 0 0"
2.384
null
242
"ester 35 unfavorable_heavy_atom_count 6.66667 too_many_sulfonate 100 sulfonyl_ester 100"
"9E0DFD925759690C"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[CH:21][CH:22]=[C:23]([CH:24]=[CH:25]3)[S:26](=[O:27])(=[O:28])[O:29][CH2:30][CH2:31]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][CH2:30][O:29][S:26]([C:23]3=[CH:22][CH:21]=[C:20]([CH3:19])[CH:25]=[CH:24]3)(=[O:27])=[O:28]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H15NO6S2/c1-12-4-6-13(7-5-12)26(20,21)24-9-8-22-17(19)15-16(23-11-18-15)14-3-2-10-25-14/h2-7,10-11H,8-9H2,1H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H12O4S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5,10H,6-7H2,1H3/d-"
"Long-RInChIKey=SA-BUHFF-KLSJQDHSXFHJRU-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-DZVSAHOHDQUFMZ-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-KLSJQDHSXF-PXGPSMZFWF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=JKYDEUGQASSGGHKWU-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"2BC5DBBBEC2C00D7"
"CC1=CC=C(C=C1)[S](=O)(=O)OCCO"
ENAMINE2019Q4
"EN300-6222191"
"InChI=1S/C9H12O4S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5,10H,6-7H2,1H3"
"InChIKey=DZVSAHOHDQUFMZ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6222191"
304
plus
22,907
"72C28A4035E1B5CA_31DFF82E86E1AEF6_6031_UN"
"72C28A4035E1B5CA"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)F"
"C21H14FNO3S"
379.4049
6
0
6
80.57
0.0476
499.8184
0.4992
0.5
1 0
6
27
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C21H14FNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2"
"InChIKey=ZYFBSOUXSCNXIT-UHFFFAOYSA-N"
"72C28A4035E1B5CA"
0
null
0
""
"0 0 0 0 0 0"
4.901
null
48
"ester 35 unfavorable_heavy_atom_count 13.3333"
"A8B5D95DDA458AC7"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[F:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[F:33]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H11FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H14FNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2/d+"
"Long-RInChIKey=SA-FUHFF-JJAPITJSVHLHNH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ZYFBSOUXSCNXIT-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-YAECLDFBAL-ZYFBSOUXSC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=NQHYHBJERLPUOCMSZ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"EB1D1E04AC7EEFFF"
"OCC1=CC(=CC=C1)C2=CC=C(C=C2)F"
ENAMINE2019Q4
"EN300-6245403"
"InChI=1S/C13H11FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2"
"InChIKey=JJAPITJSVHLHNH-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6245403"
304
plus
22,908
"66280DFE4F55A218_0F35D5988AB8C328_6031_UN"
"66280DFE4F55A218"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)SCCC"
"C18H17NO3S2"
359.4572
8
0
6
105.87
0.2222
409.7251
0.5733
0.3333
1 0
6
24
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C18H17NO3S2/c1-2-8-23-14-6-3-5-13(10-14)11-21-18(20)16-17(22-12-19-16)15-7-4-9-24-15/h3-7,9-10,12H,2,8,11H2,1H3"
"InChIKey=IGNXWXHXSQSSOV-UHFFFAOYSA-N"
"66280DFE4F55A218"
0
null
0
""
"0 0 0 0 0 0"
4.258
null
35
"ester 35"
"86CB9CC828270E31"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH2:21][S:22][C:23]3=[CH:24][C:25](=[CH:26][CH:27]=[CH:28]3)[CH2:29]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][C:25]3=[CH:26][CH:27]=[CH:28][C:23](=[CH:24]3)[S:22][CH2:21][CH2:20][CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H14OS/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7,11H,2,6,8H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H17NO3S2/c1-2-8-23-14-6-3-5-13(10-14)11-21-18(20)16-17(22-12-19-16)15-7-4-9-24-15/h3-7,9-10,12H,2,8,11H2,1H3/d+"
"Long-RInChIKey=SA-FUHFF-PICICTDSZNKJLU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--IGNXWXHXSQSSOV-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-BSQNQUOOWH-IGNXWXHXSQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=VBYNONJBMCUTLNNRX-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"D5F733B2A0278221"
"CCCSC1=CC(=CC=C1)CO"
ENAMINE2019Q4
"EN300-6325753"
"InChI=1S/C10H14OS/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7,11H,2,6,8H2,1H3"
"InChIKey=PICICTDSZNKJLU-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6325753"
304
plus
22,909
"B507905F662FE96D_721ADC8AAE31BD56_6031_UN"
"B507905F662FE96D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC3(C)C"
"C14H15NO4S"
293.3368
5
0
6
89.8
0.4286
376.1854
0.7576
0
1 0
6
20
"1 0 1 0 0 0"
3
3
3
2
1
"InChI=1S/C14H15NO4S/c1-14(2)7-18-10(14)6-17-13(16)11-12(19-8-15-11)9-4-3-5-20-9/h3-5,8,10H,6-7H2,1-2H3"
"InChIKey=FUMHEDOAWBYTPZ-UHFFFAOYSA-N"
"B507905F662FE96D"
0
null
0
""
"0 0 0 0 0 0"
1.777
null
35
"ester 35"
"302BF868C4DCDF1A"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3([CH3:21])[CH2:22][O:23][CH:24]3[CH2:25]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:25][CH:24]3[O:23][CH2:22][C:20]3([CH3:19])[CH3:21]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C14H15NO4S/c1-14(2)7-18-10(14)6-17-13(16)11-12(19-8-15-11)9-4-3-5-20-9/h3-5,8,10H,6-7H2,1-2H3<>C6H12O2/c1-6(2)4-8-5(6)3-7/h5,7H,3-4H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-FUMHEDOAWBYTPZ-UHFFFAOYSA-N--RRGZEWCTGRLQTQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-FUMHEDOAWB-NQKSXTBAVC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=WSFWCLCONYCEOAORD-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"A8D83AA084AEFC5F"
"CC1(C)COC1CO"
ENAMINE2019Q4
"EN300-6473580"
"InChI=1S/C6H12O2/c1-6(2)4-8-5(6)3-7/h5,7H,3-4H2,1-2H3"
"InChIKey=RRGZEWCTGRLQTQ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6473580"
304
plus
22,910
"B676094A32B73667_2C7E96D85A83E658_6031_UN"
"B676094A32B73667"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C#CC4=CC=CC=C4"
"C23H15NO3S"
385.4364
7
0
5
80.57
0.0435
591.1451
0.3281
0.5
1 0
5
28
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C23H15NO3S/c25-23(21-22(27-16-24-21)20-10-5-13-28-20)26-15-19-9-4-8-18(14-19)12-11-17-6-2-1-3-7-17/h1-10,13-14,16H,15H2"
"InChIKey=QPMPTLHGGNCHEW-UHFFFAOYSA-N"
"B676094A32B73667"
1
null
0
""
"0 0 0 0 0 0"
5.4
null
105
"acetylene 50 ester 35 unfavorable_heavy_atom_count 20"
"812508987FDB152C"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]#[C:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]#[C:28][C:29]4=[CH:30][CH:31]=[CH:32][CH:33]=[CH:34]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H12O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11,16H,12H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H15NO3S/c25-23(21-22(27-16-24-21)20-10-5-13-28-20)26-15-19-9-4-8-18(14-19)12-11-17-6-2-1-3-7-17/h1-10,13-14,16H,15H2/d+"
"Long-RInChIKey=SA-FUHFF-YOLPZRFRLKMOOQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--QPMPTLHGGNCHEW-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-FYXGYJFAJO-QPMPTLHGGN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=HJHLIDMKDNJVKWJFR-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"F6BC70F2701CA751"
"OCC1=CC(=CC=C1)C#CC2=CC=CC=C2"
ENAMINE2019Q4
"EN300-6503734"
"InChI=1S/C15H12O/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11,16H,12H2"
"InChIKey=YOLPZRFRLKMOOQ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6503734"
304
plus
22,911
"5D2788481C30808E_1C2F1E2AAA16D3B6_6031_UN"
"5D2788481C30808E"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(SCC(C)C)C=C3"
"C19H19NO3S2"
373.484
8
0
6
105.87
0.2632
426.8923
0.5555
0.3333
1 0
6
25
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C19H19NO3S2/c1-13(2)11-25-15-7-5-14(6-8-15)10-22-19(21)17-18(23-12-20-17)16-4-3-9-24-16/h3-9,12-13H,10-11H2,1-2H3"
"InChIKey=QXEGMNCZFDNDRF-UHFFFAOYSA-N"
"5D2788481C30808E"
0
null
0
""
"0 0 0 0 0 0"
4.555
null
35
"ester 35"
"4CC01D7524EFA554"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]([CH3:21])[CH2:22][S:23][C:24]3=[CH:25][CH:26]=[C:27]([CH:28]=[CH:29]3)[CH2:30]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:30][C:27]3=[CH:26][CH:25]=[C:24]([S:23][CH2:22][CH:20]([CH3:19])[CH3:21])[CH:29]=[CH:28]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H16OS/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9,12H,7-8H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H19NO3S2/c1-13(2)11-25-15-7-5-14(6-8-15)10-22-19(21)17-18(23-12-20-17)16-4-3-9-24-16/h3-9,12-13H,10-11H2,1-2H3/d+"
"Long-RInChIKey=SA-FUHFF-KQPTYDQTCMCDPM-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--QXEGMNCZFDNDRF-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-MHWYXYIJKA-QXEGMNCZFD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QSGXTBCBJLTHKBAGZ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C6EDF800808992BF"
"CC(C)CSC1=CC=C(C=C1)CO"
ENAMINE2019Q4
"EN300-6504339"
"InChI=1S/C11H16OS/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9,12H,7-8H2,1-2H3"
"InChIKey=KQPTYDQTCMCDPM-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6504339"
304
plus
22,912
"3EE58EBE776215C1_11182A66738B2703_6031_UN"
"3EE58EBE776215C1"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)[N]4C5CCNC5"
"C20H18N4O3S"
394.4472
6
1
7
110.42
0.25
567.5689
0.5599
0.25
3 0
7
28
"1 0 1 0 0 0"
4
5
5
4
1
"InChI=1S/C20H18N4O3S/c25-20(18-19(27-12-22-18)16-6-3-9-28-16)26-11-17-23-14-4-1-2-5-15(14)24(17)13-7-8-21-10-13/h1-6,9,12-13,21H,7-8,10-11H2"
"InChIKey=HEAZHMHEKCKMBZ-UHFFFAOYSA-N"
"3EE58EBE776215C1"
0
null
0
""
"0 0 0 0 0 0"
2.208
null
155
"plus 100 ester 35 unfavorable_heavy_atom_count 20"
"D9A66E353A9E1900"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[N:29]4[CH:30]5[CH2:31][CH2:32][NH:33][CH2:34]5)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]4=[N:22][C:23]3=[C:24]([CH:25]=[CH:26][CH:27]=[CH:28]3)[N:29]4[CH:30]5[CH2:31][CH2:32][NH:33][CH2:34]5"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C12H15N3O/c16-8-12-14-10-3-1-2-4-11(10)15(12)9-5-6-13-7-9/h1-4,9,13,16H,5-8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H18N4O3S/c25-20(18-19(27-12-22-18)16-6-3-9-28-16)26-11-17-23-14-4-1-2-5-15(14)24(17)13-7-8-21-10-13/h1-6,9,12-13,21H,7-8,10-11H2/d+"
"Long-RInChIKey=SA-FUHFF-BIADZUFWLPCKIW-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HEAZHMHEKCKMBZ-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-NMFDKFHRWM-HEAZHMHEKC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=KYSYGUMTEFDWFODRG-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"CBDACC4C5914660A"
"OCC2=NC1=C(C=CC=C1)[N]2C3CCNC3"
ENAMINE2019Q4
"EN300-6498210"
"InChI=1S/C12H15N3O/c16-8-12-14-10-3-1-2-4-11(10)15(12)9-5-6-13-7-9/h1-4,9,13,16H,5-8H2"
"InChIKey=BIADZUFWLPCKIW-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6498210"
304
plus
22,913
"638F22078A9D29E0_ED9AB2798B82DF98_6031_UN"
"638F22078A9D29E0"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(C(SC(OCC)=S)(C)C)=O"
"C17H19NO6S3"
429.5202
12
0
10
173.49
0.4118
544.7618
0.3366
0
1 0
10
27
"0 0 0 0 0 0"
2
2
2
2
0
"InChI=1S/C17H19NO6S3/c1-4-21-16(25)27-17(2,3)15(20)23-8-7-22-14(19)12-13(24-10-18-12)11-6-5-9-26-11/h5-6,9-10H,4,7-8H2,1-3H3"
"InChIKey=CUQJCVAKHICFBK-UHFFFAOYSA-N"
"638F22078A9D29E0"
0
null
0
""
"0 0 0 0 0 0"
2.243
null
483
"ester_thione 100 ester 70 unfavorable_heavy_atom_count 13.3333 thio_ester_thione_acyclic 100 vinyl_ether_thioate_isoamide 100 thiocarbonyl_diester 100"
"5509ECED3D7118B0"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][O:21][C:22](=[S:23])[S:24][C:25]([CH3:26])([CH3:27])[C:28](=[O:29])[O:30][CH2:31][CH2:32]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][CH2:31][O:30][C:28]([C:25]([S:24][C:22]([O:21][CH2:20][CH3:19])=[S:23])([CH3:26])[CH3:27])=[O:29]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H19NO6S3/c1-4-21-16(25)27-17(2,3)15(20)23-8-7-22-14(19)12-13(24-10-18-12)11-6-5-9-26-11/h5-6,9-10H,4,7-8H2,1-3H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H16O4S2/c1-4-12-8(14)15-9(2,3)7(11)13-6-5-10/h10H,4-6H2,1-3H3/d-"
"Long-RInChIKey=SA-BUHFF-CUQJCVAKHICFBK-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-OUVBHFVZXYGZAK-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-CUQJCVAKHI-AJSWNDMYZX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=UVFNGBJPTSDREUDVE-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"37585453A11D9E91"
"CCOC(=S)SC(C)(C)C(=O)OCCO"
ENAMINE2019Q4
"EN300-6492170"
"InChI=1S/C9H16O4S2/c1-4-12-8(14)15-9(2,3)7(11)13-6-5-10/h10H,4-6H2,1-3H3"
"InChIKey=OUVBHFVZXYGZAK-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6492170"
304
plus
22,914
"D115ED5E5640599D_7C992800CA75ED13_6031_UN"
"D115ED5E5640599D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)CC4=CC=CC=C4"
"C19H14N2O4S"
366.3906
7
0
7
106.6
0.1053
474.4555
0.5145
0.25
2 0
7
26
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C19H14N2O4S/c22-19(17-18(24-12-20-17)16-7-4-8-26-16)23-11-14-10-15(25-21-14)9-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2"
"InChIKey=ICICPZDGIOOHER-UHFFFAOYSA-N"
"D115ED5E5640599D"
0
null
0
""
"0 0 0 0 0 0"
3.205
null
92
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
"BD65E578CDEABC52"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][O:23][C:24](=[CH:25]3)[CH2:26][C:27]4=[CH:28][CH:29]=[CH:30][CH:31]=[CH:32]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][O:23][C:24](=[CH:25]3)[CH2:26][C:27]4=[CH:28][CH:29]=[CH:30][CH:31]=[CH:32]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H11NO2/c13-8-10-7-11(14-12-10)6-9-4-2-1-3-5-9/h1-5,7,13H,6,8H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14N2O4S/c22-19(17-18(24-12-20-17)16-7-4-8-26-16)23-11-14-10-15(25-21-14)9-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2/d+"
"Long-RInChIKey=SA-FUHFF-BVEXWODGPYRATK-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ICICPZDGIOOHER-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-HJZMNPRRKV-ICICPZDGIO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=XHNQWSQATIGCGHHXU-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"A65BCE2AE0EAAC1A"
"OCC1=NOC(=C1)CC2=CC=CC=C2"
ENAMINE2019Q4
"EN300-6494383"
"InChI=1S/C11H11NO2/c13-8-10-7-11(14-12-10)6-9-4-2-1-3-5-9/h1-5,7,13H,6,8H2"
"InChIKey=BVEXWODGPYRATK-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6494383"
304
plus
22,915
"34665161D018BA14_41DB0384941C5442_6031_UN"
"34665161D018BA14"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CCOC)CC3OC3C4"
"C17H19NO5S"
349.4008
8
0
7
102.33
0.5294
465.8973
0.4723
0
1 0
7
24
"2 0 2 0 0 0"
3
4
4
2
2
"InChI=1S/C17H19NO5S/c1-20-5-4-17(7-11-12(8-17)23-11)9-21-16(19)14-15(22-10-18-14)13-3-2-6-24-13/h2-3,6,10-12H,4-5,7-9H2,1H3"
"InChIKey=XJFIHJFUQPNUND-UHFFFAOYSA-N"
"34665161D018BA14"
0
null
0
""
"0 0 0 0 0 0"
1.642
null
85
"het_3mem_ring_fused 50 ester 35"
"522F428E685A40D6"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][CH2:21][CH2:22][C:23]4([CH2:24]O)[CH2:26][CH:27]3[O:28][CH:29]3[CH2:30]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:24][C:23]4([CH2:22][CH2:21][O:20][CH3:19])[CH2:26][CH:27]3[O:28][CH:29]3[CH2:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H19NO5S/c1-20-5-4-17(7-11-12(8-17)23-11)9-21-16(19)14-15(22-10-18-14)13-3-2-6-24-13/h2-3,6,10-12H,4-5,7-9H2,1H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H16O3/c1-11-3-2-9(6-10)4-7-8(5-9)12-7/h7-8,10H,2-6H2,1H3/d-"
"Long-RInChIKey=SA-BUHFF-XJFIHJFUQPNUND-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-WMJWAYOWWBUKMX-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-XJFIHJFUQP-NEFLMGJXBU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=MLEPXDHKNFKHELQYS-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"9B19E5AEBE83154B"
"COCCC2(CO)CC1OC1C2"
ENAMINE2019Q4
"EN300-6496655"
"InChI=1S/C9H16O3/c1-11-3-2-9(6-10)4-7-8(5-9)12-7/h7-8,10H,2-6H2,1H3"
"InChIKey=WMJWAYOWWBUKMX-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6496655"
304
plus
22,916
"62574CF46E39407D_6928F8ACA0884EAB_6031_UN"
"62574CF46E39407D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F"
"C21H19F3N2O3S"
436.4479
6
0
9
83.81
0.3333
578.3341
0.5377
0.3333
2 0
9
30
"0 0 0 0 0 0"
4
4
4
3
1
"InChI=1S/C21H19F3N2O3S/c22-21(23,24)15-3-5-16(6-4-15)26-9-7-14(8-10-26)12-28-20(27)18-19(29-13-25-18)17-2-1-11-30-17/h1-6,11,13-14H,7-10,12H2"
"InChIKey=SRZXAZZPMFZGQK-UHFFFAOYSA-N"
"62574CF46E39407D"
0
null
0
""
"0 0 0 0 0 0"
4.774
null
143
"plus 50 aniline_no_h_newd 25 ester 35 unfavorable_heavy_atom_count 33.3333"
"5B0CC288F9F59CA3"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]([F:34])([F:35])[F:36])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][N:24]([CH2:25][CH2:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[C:33]([F:34])([F:35])[F:36]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H16F3NO/c14-13(15,16)11-1-3-12(4-2-11)17-7-5-10(9-18)6-8-17/h1-4,10,18H,5-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H19F3N2O3S/c22-21(23,24)15-3-5-16(6-4-15)26-9-7-14(8-10-26)12-28-20(27)18-19(29-13-25-18)17-2-1-11-30-17/h1-6,11,13-14H,7-10,12H2/d+"
"Long-RInChIKey=SA-FUHFF-QUGCRHCFCXZCRY-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SRZXAZZPMFZGQK-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-IEZHMANOTH-SRZXAZZPMF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ULFNACXIAOKJLRYIR-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"B3EA1E868A170FA2"
"OCC1CCN(CC1)C2=CC=C(C=C2)C(F)(F)F"
ENAMINE2019Q4
"EN300-6504625"
"InChI=1S/C13H16F3NO/c14-13(15,16)11-1-3-12(4-2-11)17-7-5-10(9-18)6-8-17/h1-4,10,18H,5-9H2"
"InChIKey=QUGCRHCFCXZCRY-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6504625"
304
plus
22,917
"0C90A2481B435AD4_3E1497F1CD23327B_6031_DP"
"0C90A2481B435AD4"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC45OC3(CNC3)C(C4)(N)C5"
"C16H17N3O4S"
347.388
5
2
8
127.85
0.5
549.4406
0.7344
0
3 0
8
24
"0 0 0 0 0 0"
3
6
5
2
4
"InChI=1S/C16H17N3O4S/c17-15-4-14(5-15,23-16(15)6-18-7-16)8-21-13(20)11-12(22-9-19-11)10-2-1-3-24-10/h1-3,9,18H,4-8,17H2"
"InChIKey=DVHQDHYOCRVEQB-UHFFFAOYSA-N"
"0C90A2481B435AD4"
0
null
0
""
"0 0 0 0 0 0"
-0.083
null
235
"plus 100 ester 35 strongly_fused_ring_system 100"
"2A5A1ADC2BF53760"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[O:23][C:24](=[O:25])[N:26]3[CH2:27][C:28]4([CH2:29]3)[O:30][C:31]5([CH2:32]O)[CH2:34][C:35]4([NH2:36])[CH2:37]5>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:32][C:31]45[O:30][C:28]3([CH2:27][N:26]([C:24]([O:23][C:20]([CH3:19])([CH3:21])[CH3:22])=[O:25])[CH2:29]3)[C:35]([CH2:34]4)([NH2:36])[CH2:37]5"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H22N2O4/c1-10(2,3)18-9(17)15-6-13(7-15)12(14)4-11(5-12,8-16)19-13/h16H,4-8,14H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H25N3O6S/c1-18(2,3)29-17(26)24-9-21(10-24)20(22)7-19(8-20,30-21)11-27-16(25)14-15(28-12-23-14)13-5-4-6-31-13/h4-6,12H,7-11,22H2,1-3H3/d+"
"Long-RInChIKey=SA-FUHFF-QGNPBQAMNJVLMU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MFRXCLGBSKVDGA-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-HGJIQBHBRF-MFRXCLGBSK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=PHNWRQDHBWEDHXOKM-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"E4D671DBE7BC7372"
"CC(C)(C)OC(=O)N1CC2(C1)OC3(CO)CC2(N)C3"
ENAMINE2019Q4
"EN300-6504656"
"InChI=1S/C13H22N2O4/c1-10(2,3)18-9(17)15-6-13(7-15)12(14)4-11(5-12,8-16)19-13/h16H,4-8,14H2,1-3H3"
"InChIKey=QGNPBQAMNJVLMU-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6504656"
304
plus
22,918
"E9F2EA792F6EF722_92F20BA00BBB0C64_6031_UN"
"E9F2EA792F6EF722"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]4CC[C]3(C[CH](N)C3)CC4"
"C18H22N2O3S"
346.4434
5
1
6
106.59
0.5556
459.1802
0.8155
0
2 0
6
24
"1 0 1 0 0 0"
3
4
4
2
2
"InChI=1S/C18H22N2O3S/c19-13-8-18(9-13)5-3-12(4-6-18)10-22-17(21)15-16(23-11-20-15)14-2-1-7-24-14/h1-2,7,11-13H,3-6,8-10,19H2"
"InChIKey=CGLUIRUQSXWIEW-UHFFFAOYSA-N"
"E9F2EA792F6EF722"
0
null
0
""
"0 0 0 0 0 0"
2.937
null
85
"plus 50 ester 35"
"822FBEA4AACDC440"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH:20]3[CH2:22][C:23]4([CH2:24]3)[CH2:25][CH2:26][CH:27]([CH2:29][CH2:30]4)[CH2:31]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][CH:27]4[CH2:26][CH2:25][C:23]3([CH2:22][CH:20]([NH2:19])[CH2:24]3)[CH2:30][CH2:29]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H19NO/c11-9-5-10(6-9)3-1-8(7-12)2-4-10/h8-9,12H,1-7,11H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H22N2O3S/c19-13-8-18(9-13)5-3-12(4-6-18)10-22-17(21)15-16(23-11-20-15)14-2-1-7-24-14/h1-2,7,11-13H,3-6,8-10,19H2/d+"
"Long-RInChIKey=SA-FUHFF-SFLUGFJDBMNJGD-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--CGLUIRUQSXWIEW-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-JWTHLFMQHM-CGLUIRUQSX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=GEBSFVCPVWDUTKRJD-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"4830ED8A21244D6D"
"N[CH]1C[C]2(C1)CC[CH](CC2)CO"
ENAMINE2019Q4
"EN300-6504731"
"InChI=1S/C10H19NO/c11-9-5-10(6-9)3-1-8(7-12)2-4-10/h8-9,12H,1-7,11H2"
"InChIKey=SFLUGFJDBMNJGD-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6504731"
304
plus
22,919
"FEECCB2A8189F7A6_FFECB6930C7574BB_6031_UN"
"FEECCB2A8189F7A6"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)SC#C"
"C17H11NO3S2"
341.3988
7
0
6
105.87
0.0588
455.9999
0.45
0.3333
1 0
6
23
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C17H11NO3S2/c1-2-22-13-7-5-12(6-8-13)10-20-17(19)15-16(21-11-18-15)14-4-3-9-23-14/h1,3-9,11H,10H2"
"InChIKey=UIBAWNLDMKYZHX-UHFFFAOYSA-N"
"FEECCB2A8189F7A6"
0
null
0
""
"0 0 0 0 0 0"
3.553
null
185
"acetylene_heteroatom 100 acetylene 50 ester 35"
"046A418C1ECD37EF"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[S:27][C:28]#[CH:29])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][CH:23]=[C:24]([CH:25]=[CH:26]3)[S:27][C:28]#[CH:29]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H11NO3S2/c1-2-22-13-7-5-12(6-8-13)10-20-17(19)15-16(21-11-18-15)14-4-3-9-23-14/h1,3-9,11H,10H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H8OS/c1-2-11-9-5-3-8(7-10)4-6-9/h1,3-6,10H,7H2/d-"
"Long-RInChIKey=SA-BUHFF-UIBAWNLDMKYZHX-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-RDDKZTZGQNMEQJ-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-UIBAWNLDMK-KJKLTSDHOK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=CDZKJCFMOKSUBPACG-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"252E50B926EA35B2"
"OCC1=CC=C(C=C1)SC#C"
ENAMINE2019Q4
"EN300-174287"
"InChI=1S/C9H8OS/c1-2-11-9-5-3-8(7-10)4-6-9/h1,3-6,10H,7H2"
"InChIKey=RDDKZTZGQNMEQJ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-174287"
304
plus
22,920
"604D760971365219_B98FBFAB7FD66881_6031_UN"
"604D760971365219"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=CO3"
"C11H7N3O4S"
277.254
5
0
8
119.49
0.0909
333.0622
0.6739
0
3 0
8
19
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C11H7N3O4S/c15-11(16-4-8-14-13-6-17-8)9-10(18-5-12-9)7-2-1-3-19-7/h1-3,5-6H,4H2"
"InChIKey=JTDRJECVKFXXNU-UHFFFAOYSA-N"
"604D760971365219"
0
null
0
""
"0 0 0 0 0 0"
1.727
null
135
"plus 100 ester 35"
"F22AA7733B759964"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][N:23]=[CH:24][O:25]3)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][N:23]=[CH:24][O:25]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H7N3O4S/c15-11(16-4-8-14-13-6-17-8)9-10(18-5-12-9)7-2-1-3-19-7/h1-3,5-6H,4H2<>C3H4N2O2/c6-1-3-5-4-2-7-3/h2,6H,1H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-JTDRJECVKFXXNU-UHFFFAOYSA-N--XRVNVDTWWMOZCA-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-JTDRJECVKF-PMPNIAWMJY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=PAHJJKKGORGDRPMVF-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"634D598155492988"
"OCC1=NN=CO1"
ENAMINE2019Q4
"EN300-187927"
"InChI=1S/C3H4N2O2/c6-1-3-5-4-2-7-3/h2,6H,1H2"
"InChIKey=XRVNVDTWWMOZCA-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-187927"
304
plus
22,921
"7D4F0E9FF668DF88_74E07C8B31E9DE43_6031_UN"
"7D4F0E9FF668DF88"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(C(C)(C)C)S3"
"C15H15N3O3S2"
349.4218
6
0
8
134.59
0.3333
432.6804
0.6476
0
3 0
8
23
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C15H15N3O3S2/c1-15(2,3)14-18-17-10(23-14)7-20-13(19)11-12(21-8-16-11)9-5-4-6-22-9/h4-6,8H,7H2,1-3H3"
"InChIKey=MIMLIDNSMQAZRG-UHFFFAOYSA-N"
"7D4F0E9FF668DF88"
0
null
0
""
"0 0 0 0 0 0"
2.69
null
135
"plus 100 ester 35"
"1CFCC369BA70C2A5"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[C:23]3=[N:24][N:25]=[C:26]([CH2:27]O)[S:29]3>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:27][C:26]3=[N:25][N:24]=[C:23]([C:20]([CH3:19])([CH3:21])[CH3:22])[S:29]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H15N3O3S2/c1-15(2,3)14-18-17-10(23-14)7-20-13(19)11-12(21-8-16-11)9-5-4-6-22-9/h4-6,8H,7H2,1-3H3<>C7H12N2OS/c1-7(2,3)6-9-8-5(4-10)11-6/h10H,4H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-MIMLIDNSMQAZRG-UHFFFAOYSA-N--RAYXTVJCMQSMMO-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-MIMLIDNSMQ-HYCGEFGSWY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=VOPRPYNAQWGYRMHRJ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"AE229AA11B769F4A"
"CC(C)(C)C1=NN=C(CO)S1"
ENAMINE2019Q4
"EN300-194775"
"InChI=1S/C7H12N2OS/c1-7(2,3)6-9-8-5(4-10)11-6/h10H,4H2,1-3H3"
"InChIKey=RAYXTVJCMQSMMO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-194775"
304
plus
22,922
"73C7C8728AEC4405_E57C8F220F5F3C13_6031_UN"
"73C7C8728AEC4405"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3CCC3"
"C15H17NO3S"
291.3642
7
0
5
80.57
0.4667
335.0803
0.7004
0
1 0
5
20
"0 0 0 0 0 0"
3
3
3
2
1
"InChI=1S/C15H17NO3S/c17-15(18-8-2-6-11-4-1-5-11)13-14(19-10-16-13)12-7-3-9-20-12/h3,7,9-11H,1-2,4-6,8H2"
"InChIKey=WNYWSYBJBSMTHS-UHFFFAOYSA-N"
"73C7C8728AEC4405"
0
null
0
""
"0 0 0 0 0 0"
3.746
null
35
"ester 35"
"05E63F8E350F6833"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH2:21][CH2:22][CH:23]3[CH2:24][CH2:25][CH2:26]3)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH2:21][CH2:22][CH:23]3[CH2:24][CH2:25][CH2:26]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H17NO3S/c17-15(18-8-2-6-11-4-1-5-11)13-14(19-10-16-13)12-7-3-9-20-12/h3,7,9-11H,1-2,4-6,8H2<>C7H14O/c8-6-2-5-7-3-1-4-7/h7-8H,1-6H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-WNYWSYBJBSMTHS-UHFFFAOYSA-N--KLIQXIMFAPTQLG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-WNYWSYBJBS-BGEBKMZFIM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=HTQFBBWHGXGRPZZOX-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"3FBE690825C07D1A"
"OCCCC1CCC1"
ENAMINE2019Q4
"EN300-301492"
"InChI=1S/C7H14O/c8-6-2-5-7-3-1-4-7/h7-8H,1-6H2"
"InChIKey=KLIQXIMFAPTQLG-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-301492"
304
plus
22,923
"671B18F39F54A2A6_1AB1DDD8F9CCE9BB_6031_UN"
"671B18F39F54A2A6"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C#N"
"C13H10N2O3S"
274.2936
5
0
6
104.36
0.3077
407.9376
0.7378
0
1 0
6
19
"2 2 0 0 0 0"
3
3
3
2
1
"InChI=1S/C13H10N2O3S/c14-5-8-4-9(8)6-17-13(16)11-12(18-7-15-11)10-2-1-3-19-10/h1-3,7-9H,4,6H2/t8-,9-/m0/s1"
"InChIKey=DHJIMEQFNRQHKW-IUCAKERBSA-N"
"671B18F39F54A2A6"
0
null
0
""
"0 0 0 0 0 0"
0.991
null
35
"ester 35"
"A90FD87F8ECB59EF"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C@@H:21]3[CH2:23][C@H:24]3[C:26]#[N:27])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C@@H:21]3[CH2:23][C@H:24]3[C:26]#[N:27]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H10N2O3S/c14-5-8-4-9(8)6-17-13(16)11-12(18-7-15-11)10-2-1-3-19-10/h1-3,7-9H,4,6H2/t8-,9-/m0/s1<>C5H7NO/c6-2-4-1-5(4)3-7/h4-5,7H,1,3H2/t4-,5-/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-DHJIMEQFNRQHKW-IUCAKERBSA-N--YRFBEHLXLHSHMV-WHFBIAKZSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-DHJIMEQFNR-NIBDUGJNOS-UHFFFADPSC-NJNHJ-NJOUL-NUHFF-ZZZ"
"Web-RInChIKey=ZLWJCMXXFFODMUXFD-NXBMFFGBOAMUASA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C0733BF2D353A8B2"
"OC[C@@H]1C[C@H]1C#N"
ENAMINE2019Q4
"EN300-1720750"
"InChI=1S/C5H7NO/c6-2-4-1-5(4)3-7/h4-5,7H,1,3H2/t4-,5-/m0/s1"
"InChIKey=YRFBEHLXLHSHMV-WHFBIAKZSA-N"
0
0
"www.enaminestore.com/catalog/EN300-1720750"
304
plus
22,924
"FC5FFE9643C3DD3E_7C4804E5EDB0EE6E_6031_UN"
"FC5FFE9643C3DD3E"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC=C3C"
"C13H10N2O4S"
290.293
5
0
7
106.6
0.1538
357.2629
0.6776
0
2 0
7
20
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C13H10N2O4S/c1-8-5-19-15-9(8)6-17-13(16)11-12(18-7-14-11)10-3-2-4-20-10/h2-5,7H,6H2,1H3"
"InChIKey=AUODOACCPLNCTD-UHFFFAOYSA-N"
"FC5FFE9643C3DD3E"
0
null
0
""
"0 0 0 0 0 0"
1.584
null
85
"plus 50 ester 35"
"09EFF392D46EA824"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[CH:21][O:22][N:23]=[C:24]3[CH2:25]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:25][C:24]3=[N:23][O:22][CH:21]=[C:20]3[CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H10N2O4S/c1-8-5-19-15-9(8)6-17-13(16)11-12(18-7-14-11)10-3-2-4-20-10/h2-5,7H,6H2,1H3<>C5H7NO2/c1-4-3-8-6-5(4)2-7/h3,7H,2H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-AUODOACCPLNCTD-UHFFFAOYSA-N--WNGBGXLNOIQJGE-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-AUODOACCPL-SLXKHOHLFQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=XLIBIXITBHRZQRHSJ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"A68AE2CFC72FAF67"
"CC1=CON=C1CO"
ENAMINE2019Q4
"EN300-312725"
"InChI=1S/C5H7NO2/c1-4-3-8-6-5(4)2-7/h3,7H,2H2,1H3"
"InChIKey=WNGBGXLNOIQJGE-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-312725"
304
plus
22,925
"1639AFA93989D72A_4B8748CD29243403_6031_UN"
"1639AFA93989D72A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCCN(CCC3)C4"
"C17H20N2O3S"
332.4166
5
0
6
83.81
0.5294
437.5544
0.7555
0
2 0
6
23
"0 0 0 0 0 0"
3
5
4
2
3
"InChI=1S/C17H20N2O3S/c20-16(14-15(22-12-18-14)13-4-1-9-23-13)21-11-17-5-2-7-19(10-17)8-3-6-17/h1,4,9,12H,2-3,5-8,10-11H2"
"InChIKey=ZVXNUALRVGIZCC-UHFFFAOYSA-N"
"1639AFA93989D72A"
0
null
0
""
"0 0 0 0 0 0"
2.159
null
85
"plus 50 ester 35"
"CFE82F3EB46F34AD"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]34[CH2:22][CH2:23][CH2:24][N:25]([CH2:26][CH2:27][CH2:28]3)[CH2:29]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]34[CH2:22][CH2:23][CH2:24][N:25]([CH2:26][CH2:27][CH2:28]3)[CH2:29]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H20N2O3S/c20-16(14-15(22-12-18-14)13-4-1-9-23-13)21-11-17-5-2-7-19(10-17)8-3-6-17/h1,4,9,12H,2-3,5-8,10-11H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H17NO/c11-8-9-3-1-5-10(7-9)6-2-4-9/h11H,1-8H2/d-"
"Long-RInChIKey=SA-BUHFF-ZVXNUALRVGIZCC-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-QKPOFVXKUKGCEP-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-ZVXNUALRVG-VMONYHKIEX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=OVJOZEULMFMACGQWQ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"9145AEE703BB750A"
"OCC12CCCN(CCC1)C2"
ENAMINE2019Q4
"EN300-317733"
"InChI=1S/C9H17NO/c11-8-9-3-1-5-10(7-9)6-2-4-9/h11H,1-8H2"
"InChIKey=QKPOFVXKUKGCEP-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-317733"
304
plus
22,926
"6EF6DD7D01E5FDC6_1C7FCF085F86E2C4_6031_UN"
"6EF6DD7D01E5FDC6"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCCC34"
"C15H15NO3S"
289.3484
5
0
5
80.57
0.4667
381.3149
0.7608
0
1 0
5
20
"2 0 2 0 0 0"
3
4
4
2
2
"InChI=1S/C15H15NO3S/c17-15(18-7-11-9-3-1-4-10(9)11)13-14(19-8-16-13)12-5-2-6-20-12/h2,5-6,8-11H,1,3-4,7H2"
"InChIKey=VJYXYVWHFNENTJ-UHFFFAOYSA-N"
"6EF6DD7D01E5FDC6"
0
null
0
""
"0 0 0 0 0 0"
3.073
null
35
"ester 35"
"8324EBE4B89A3292"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH:22]4[CH2:23][CH2:24][CH2:25][CH:26]34)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH:22]4[CH2:23][CH2:24][CH2:25][CH:26]34"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H15NO3S/c17-15(18-7-11-9-3-1-4-10(9)11)13-14(19-8-16-13)12-5-2-6-20-12/h2,5-6,8-11H,1,3-4,7H2<>C7H12O/c8-4-7-5-2-1-3-6(5)7/h5-8H,1-4H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-VJYXYVWHFNENTJ-UHFFFAOYSA-N--WYAHVDWWLAYJOA-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-VJYXYVWHFN-UYCZNGJUDC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=UNDJOWSENLEPIIHBG-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C6BD29227519A3CD"
"OCC1C2CCCC12"
ENAMINE2019Q4
"EN300-318584"
"InChI=1S/C7H12O/c8-4-7-5-2-1-3-6(5)7/h5-8H,1-4H2"
"InChIKey=WYAHVDWWLAYJOA-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-318584"
304
plus
22,927
"FFFE77A39546B3C4_B48365C8AFE617ED_6031_UN"
"FFFE77A39546B3C4"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C=CCN3"
"C13H12N2O3S"
276.3094
5
1
6
92.6
0.2308
363.7975
0.5845
0
2 0
6
19
"1 0 1 0 0 0"
3
3
3
2
1
"InChI=1S/C13H12N2O3S/c16-13(17-7-9-3-1-5-14-9)11-12(18-8-15-11)10-4-2-6-19-10/h1-4,6,8-9,14H,5,7H2"
"InChIKey=WTYMGIGVCNEZSN-UHFFFAOYSA-N"
"FFFE77A39546B3C4"
0
null
0
""
"0 0 0 0 0 0"
1.197
null
85
"plus 50 ester 35"
"96FF151F0AD6E0CB"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH:22]=[CH:23][CH2:24][NH:25]3)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH:22]=[CH:23][CH2:24][NH:25]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H12N2O3S/c16-13(17-7-9-3-1-5-14-9)11-12(18-8-15-11)10-4-2-6-19-10/h1-4,6,8-9,14H,5,7H2<>C5H9NO/c7-4-5-2-1-3-6-5/h1-2,5-7H,3-4H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-WTYMGIGVCNEZSN-UHFFFAOYSA-N--KCJCTHAQPCGMBB-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-WTYMGIGVCN-KZKDZYGRNJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=XBDYFVZPQQVEEDZRQ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"6E4183E2857956E4"
"OCC1C=CCN1"
ENAMINE2019Q4
"EN300-378343"
"InChI=1S/C5H9NO/c7-4-5-2-1-3-6-5/h1-2,5-7H,3-4H2"
"InChIKey=KCJCTHAQPCGMBB-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-378343"
304
plus
22,928
"647ECB40F285FF09_C7F373813425BC49_6031_UN"
"647ECB40F285FF09"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CS3)C4=CC=C(C=C4)F"
"C18H11FN2O3S2"
386.4149
6
0
8
121.7
0.0556
493.0567
0.5207
0.25
2 0
8
26
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C18H11FN2O3S2/c19-12-5-3-11(4-6-12)13-9-26-15(21-13)8-23-18(22)16-17(24-10-20-16)14-2-1-7-25-14/h1-7,9-10H,8H2"
"InChIKey=WPYOGAIOQNCWPY-UHFFFAOYSA-N"
"647ECB40F285FF09"
0
null
0
""
"0 0 0 0 0 0"
3.43
null
92
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
"1E1DCA01A25C84B4"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][C:23](=[CH:24][S:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[F:32])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][C:23](=[CH:24][S:25]3)[C:26]4=[CH:27][CH:28]=[C:29]([CH:30]=[CH:31]4)[F:32]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H8FNOS/c11-8-3-1-7(2-4-8)9-6-14-10(5-13)12-9/h1-4,6,13H,5H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H11FN2O3S2/c19-12-5-3-11(4-6-12)13-9-26-15(21-13)8-23-18(22)16-17(24-10-20-16)14-2-1-7-25-14/h1-7,9-10H,8H2/d+"
"Long-RInChIKey=SA-FUHFF-SDZNQPGOGCLEII-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--WPYOGAIOQNCWPY-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-QNDOBWQHSM-WPYOGAIOQN-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=BLWGKPHXMFPYDGWKO-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"1D3195AB1EBAFD40"
"OCC1=NC(=CS1)C2=CC=C(C=C2)F"
ENAMINE2019Q4
"EN300-2010029"
"InChI=1S/C10H8FNOS/c11-8-3-1-7(2-4-8)9-6-14-10(5-13)12-9/h1-4,6,13H,5H2"
"InChIKey=SDZNQPGOGCLEII-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-2010029"
304
plus
22,929
"85A0706C2DF45C41_4EC755B5C9115A74_6031_UN"
"85A0706C2DF45C41"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C(=C3)Cl)OCCCO4"
"C18H14ClNO5S"
391.8253
5
0
7
99.03
0.2222
498.2019
0.6317
0.3333
1 0
7
26
"0 0 0 0 0 0"
3
4
4
3
1
"InChI=1S/C18H14ClNO5S/c19-12-7-11(8-13-16(12)23-5-2-4-22-13)9-24-18(21)15-17(25-10-20-15)14-3-1-6-26-14/h1,3,6-8,10H,2,4-5,9H2"
"InChIKey=YXEHAXZGLZPJNF-UHFFFAOYSA-N"
"85A0706C2DF45C41"
0
null
0
""
"0 0 0 0 0 0"
3.4
null
42
"ester 35 unfavorable_heavy_atom_count 6.66667"
"8B0F6ADB25F3C5EC"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23]4=[C:24]([C:25](=[CH:26]3)[Cl:27])[O:28][CH2:29][CH2:30][CH2:31][O:32]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23]4=[C:24]([C:25](=[CH:26]3)[Cl:27])[O:28][CH2:29][CH2:30][CH2:31][O:32]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H11ClO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5,12H,1-3,6H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H14ClNO5S/c19-12-7-11(8-13-16(12)23-5-2-4-22-13)9-24-18(21)15-17(25-10-20-15)14-3-1-6-26-14/h1,3,6-8,10H,2,4-5,9H2/d+"
"Long-RInChIKey=SA-FUHFF-LMOWJYPRQLIBBN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--YXEHAXZGLZPJNF-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-UORWIJHSWA-YXEHAXZGLZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QTDICJVFQZRUMDAFX-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"9405B39FE38E1B7D"
"OCC1=CC2=C(C(=C1)Cl)OCCCO2"
ENAMINE2019Q4
"EN300-13222"
"InChI=1S/C10H11ClO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5,12H,1-3,6H2"
"InChIKey=LMOWJYPRQLIBBN-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-13222"
304
plus
22,930
"099F7B204E962602_2D9319A90583F9DD_6031_DP"
"099F7B204E962602"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)COC3"
"C13H14N2O4S"
294.3246
6
1
7
115.82
0.3846
364.2803
0.7581
0
2 0
7
20
"0 0 0 0 0 0"
3
3
3
2
1
"InChI=1S/C13H14N2O4S/c14-4-13(5-17-6-13)7-18-12(16)10-11(19-8-15-10)9-2-1-3-20-9/h1-3,8H,4-7,14H2"
"InChIKey=UEYGRITYHDZJHD-UHFFFAOYSA-N"
"099F7B204E962602"
0
null
0
""
"0 0 0 0 0 0"
0.118
null
85
"plus 50 ester 35"
"36145995757727B8"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[O:23][C:24](=[O:25])[NH:26][CH2:27][C:28]3([CH2:29]O)[CH2:31][O:32][CH2:33]3>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][C:28]3([CH2:27][NH:26][C:24]([O:23][C:20]([CH3:19])([CH3:21])[CH3:22])=[O:25])[CH2:31][O:32][CH2:33]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H19NO4/c1-9(2,3)15-8(13)11-4-10(5-12)6-14-7-10/h12H,4-7H2,1-3H3,(H,11,13)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H22N2O6S/c1-17(2,3)26-16(22)19-7-18(8-23-9-18)10-24-15(21)13-14(25-11-20-13)12-5-4-6-27-12/h4-6,11H,7-10H2,1-3H3,(H,19,22)/d+"
"Long-RInChIKey=SA-FUHFF-VIDOCWLVTHFRNZ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--HTJGKQIPVMFWTG-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-GJOPHOYOXZ-HTJGKQIPVM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=FAVLABVOBKCTJFYLM-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"F751FF832F1CB8D4"
"CC(C)(C)OC(=O)NCC1(CO)COC1"
ENAMINE2019Q4
"EN300-1425988"
"InChI=1S/C10H19NO4/c1-9(2,3)15-8(13)11-4-10(5-12)6-14-7-10/h12H,4-7H2,1-3H3,(H,11,13)"
"InChIKey=VIDOCWLVTHFRNZ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-1425988"
304
plus
22,931
"2D5A162B068742F3_CAAB894BE96E0A3E_6031_UN"
"2D5A162B068742F3"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC=C(C3=C(OC)C=CC=C3)O4"
"C19H14N2O5S"
382.39
7
0
8
115.83
0.1053
510.4917
0.5032
0.25
2 0
8
27
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C19H14N2O5S/c1-23-13-6-3-2-5-12(13)14-9-20-16(26-14)10-24-19(22)17-18(25-11-21-17)15-7-4-8-27-15/h2-9,11H,10H2,1H3"
"InChIKey=ITFMNHLVUULGGB-UHFFFAOYSA-N"
"2D5A162B068742F3"
0
null
0
""
"0 0 0 0 0 0"
2.508
null
98
"plus 50 ester 35 unfavorable_heavy_atom_count 13.3333"
"203F4A3BC8C11FB1"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21]3=[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][N:29]=[C:30]([CH2:31]O)[O:33]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C:30]4=[N:29][CH:28]=[C:27]([C:22]3=[C:21]([O:20][CH3:19])[CH:26]=[CH:25][CH:24]=[CH:23]3)[O:33]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H11NO3/c1-14-9-5-3-2-4-8(9)10-6-12-11(7-13)15-10/h2-6,13H,7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H14N2O5S/c1-23-13-6-3-2-5-12(13)14-9-20-16(26-14)10-24-19(22)17-18(25-11-21-17)15-7-4-8-27-15/h2-9,11H,10H2,1H3/d+"
"Long-RInChIKey=SA-FUHFF-BARAPEJTMZWJOG-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ITFMNHLVUULGGB-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-IKNAERLIUS-ITFMNHLVUU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=UOTBNLIWXJATRLGKL-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"10696F61C3F14B37"
"COC1=C(C=CC=C1)C2=CN=C(CO)O2"
ENAMINE2019Q4
"EN300-6745395"
"InChI=1S/C11H11NO3/c1-14-9-5-3-2-4-8(9)10-6-12-11(7-13)15-10/h2-6,13H,7H2,1H3"
"InChIKey=BARAPEJTMZWJOG-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6745395"
304
plus
22,932
"BC1080E3B2F89160_F818B6A59A953554_6031_UN"
"BC1080E3B2F89160"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(CN)N)C=C3"
"C17H17N3O3S"
343.3996
7
2
7
132.61
0.1765
417.8849
0.6453
0.3333
3 0
7
24
"1 0 1 0 0 0"
3
3
3
3
0
"InChI=1S/C17H17N3O3S/c18-8-13(19)12-5-3-11(4-6-12)9-22-17(21)15-16(23-10-20-15)14-2-1-7-24-14/h1-7,10,13H,8-9,18-19H2"
"InChIKey=BRNFSQXMJPKOKM-UHFFFAOYSA-N"
"BC1080E3B2F89160"
0
null
0
""
"0 0 0 0 0 0"
1.249
null
135
"plus 100 ester 35"
"00736EC5FEC82F28"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[NH2:19][CH2:20][CH:21]([NH2:22])[C:23]3=[CH:24][CH:25]=[C:26]([CH:27]=[CH:28]3)[CH2:29]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][C:26]3=[CH:25][CH:24]=[C:23]([CH:21]([CH2:20][NH2:19])[NH2:22])[CH:28]=[CH:27]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C17H17N3O3S/c18-8-13(19)12-5-3-11(4-6-12)9-22-17(21)15-16(23-10-20-15)14-2-1-7-24-14/h1-7,10,13H,8-9,18-19H2<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C9H14N2O/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,9,12H,5-6,10-11H2/d-"
"Long-RInChIKey=SA-BUHFF-BRNFSQXMJPKOKM-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-XBNFSQAHYVLQPX-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-BRNFSQXMJP-MHIQQTJFPV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ABGHBRHYRSWOEJFNS-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"22DA508FB00A745D"
"NCC(N)C1=CC=C(C=C1)CO"
ENAMINE2019Q4
"EN300-6732771"
"InChI=1S/C9H14N2O/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,9,12H,5-6,10-11H2"
"InChIKey=XBNFSQAHYVLQPX-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732771"
304
plus
22,933
"D8910C6EDD900932_D051909C172B7218_6031_DP"
"D8910C6EDD900932"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCC[C@H]3CNC4"
"C16H18N2O3S"
318.3898
5
1
6
92.6
0.5
435.614
0.8271
0
2 0
6
22
"2 2 0 0 0 0"
3
4
4
2
2
"InChI=1S/C16H18N2O3S/c19-15(13-14(21-10-18-13)12-4-2-6-22-12)20-9-16-5-1-3-11(16)7-17-8-16/h2,4,6,10-11,17H,1,3,5,7-9H2/t11-,16+/m0/s1"
"InChIKey=NBVGBCZQNMUCSH-MEDUHNTESA-N"
"D8910C6EDD900932"
0
null
0
""
"0 0 0 0 0 0"
2.005
null
85
"plus 50 ester 35"
"CE587E19CCBF9C0C"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[O:23][C:24](=[O:25])[N:26]4[CH2:27][C@@H:28]3[CH2:30][CH2:31][CH2:32][C@:33]3([CH2:34]O)[CH2:36]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:34][C@:33]34[CH2:32][CH2:31][CH2:30][C@H:28]3[CH2:27][N:26]([C:24]([O:23][C:20]([CH3:19])([CH3:21])[CH3:22])=[O:25])[CH2:36]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H23NO3/c1-12(2,3)17-11(16)14-7-10-5-4-6-13(10,8-14)9-15/h10,15H,4-9H2,1-3H3/t10-,13+/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H26N2O5S/c1-20(2,3)28-19(25)23-10-14-6-4-8-21(14,11-23)12-26-18(24)16-17(27-13-22-16)15-7-5-9-29-15/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3/t14-,21+/m0/s1/d+"
"Long-RInChIKey=SA-FUHFF-BBMPPFABSXELKV-GXFFZTMASA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MPYHZXOEZBLTKQ-LHSJRXKWSA-N"
"Short-RInChIKey=SA-FUHFF-DTAMASPQUP-MPYHZXOEZB-UHFFFADPSC-NVRRL-NJYMX-NUHFF-ZZZ"
"Web-RInChIKey=AKOMDKWWMSDOPCBVB-NLDZVJBSHQKYCSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"0A9376B63DB43311"
"CC(C)(C)OC(=O)N2C[C@@H]1CCC[C@]1(CO)C2"
ENAMINE2019Q4
"EN300-6733021"
"InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-7-10-5-4-6-13(10,8-14)9-15/h10,15H,4-9H2,1-3H3/t10-,13+/m0/s1"
"InChIKey=BBMPPFABSXELKV-GXFFZTMASA-N"
0
0
"www.enaminestore.com/catalog/EN300-6733021"
304
plus
22,934
"B946ABF3E3D3B955_F663CDE1089ADB6C_6031_UN"
"B946ABF3E3D3B955"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCC=C(C)C)C"
"C18H21NO3S"
331.4288
8
0
5
80.57
0.3333
457.1831
0.4757
0
1 0
5
23
"0 0 0 1 0 1"
2
2
2
2
0
"InChI=1S/C18H21NO3S/c1-13(2)6-4-7-14(3)9-10-21-18(20)16-17(22-12-19-16)15-8-5-11-23-15/h5-6,8-9,11-12H,4,7,10H2,1-3H3/b14-9+"
"InChIKey=SWJQYQJBQYXACN-NTEUORMPSA-N"
"B946ABF3E3D3B955"
0
null
0
""
"0 0 0 0 0 0"
4.113
null
35
"ester 35"
"09DD340D9E7B538D"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20](=[CH:21][CH2:22][CH2:23][C:24](=[CH:25][CH2:26]O)[CH3:28])[CH3:29]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:26][CH:25]=[C:24]([CH2:23][CH2:22][CH:21]=[C:20]([CH3:19])[CH3:29])[CH3:28]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H21NO3S/c1-13(2)6-4-7-14(3)9-10-21-18(20)16-17(22-12-19-16)15-8-5-11-23-15/h5-6,8-9,11-12H,4,7,10H2,1-3H3/b14-9+/d+"
"Long-RInChIKey=SA-FUHFF-GLZPCOQZEFWAFX-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SWJQYQJBQYXACN-NTEUORMPSA-N"
"Short-RInChIKey=SA-FUHFF-FZFWYHIGQI-SWJQYQJBQY-UHFFFADPSC-NUHFF-NUEKX-NUHFF-ZZZ"
"Web-RInChIKey=JXOHAQYGFKFDTPQVP-NIOLUCEUOBMVVSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"2CA12BCB22059A65"
"CC(=CCCC(=CCO)C)C"
ENAMINE2019Q4
"EN300-349311"
"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3"
"InChIKey=GLZPCOQZEFWAFX-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-349311"
304
plus
22,935
"F7C0FE4D5CF581D7_9D09657C3708839F_6031_UN"
"F7C0FE4D5CF581D7"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOC)CCC3"
"C16H19NO4S"
321.3904
8
0
6
89.8
0.5
388.3421
0.6717
0
1 0
6
22
"0 0 0 0 0 0"
3
3
3
2
1
"InChI=1S/C16H19NO4S/c1-19-8-7-16(5-3-6-16)10-20-15(18)13-14(21-11-17-13)12-4-2-9-22-12/h2,4,9,11H,3,5-8,10H2,1H3"
"InChIKey=OXHIRMCQIACDDX-UHFFFAOYSA-N"
"F7C0FE4D5CF581D7"
0
null
0
""
"0 0 0 0 0 0"
2.537
null
35
"ester 35"
"E51133CD1DC70060"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][CH2:21][CH2:22][C:23]3([CH2:24]O)[CH2:26][CH2:27][CH2:28]3>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:24][C:23]3([CH2:22][CH2:21][O:20][CH3:19])[CH2:26][CH2:27][CH2:28]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H19NO4S/c1-19-8-7-16(5-3-6-16)10-20-15(18)13-14(21-11-17-13)12-4-2-9-22-12/h2,4,9,11H,3,5-8,10H2,1H3<>C8H16O2/c1-10-6-5-8(7-9)3-2-4-8/h9H,2-7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-OXHIRMCQIACDDX-UHFFFAOYSA-N--CMGPXEZWLKYKLN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-OXHIRMCQIA-RCOOHJIMKJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=YOVPMDJVBACGIRIDA-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"47CB83561D97C296"
"COCCC1(CO)CCC1"
ENAMINE2019Q4
"EN300-624106"
"InChI=1S/C8H16O2/c1-10-6-5-8(7-9)3-2-4-8/h9H,2-7H2,1H3"
"InChIKey=CMGPXEZWLKYKLN-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-624106"
304
plus
22,936
"A7E0A30CCDBABBAE_FA2BB1AE8568D9A1_6031_UN"
"A7E0A30CCDBABBAE"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C3=CN=C[N]3C)CN"
"C16H18N4O3S"
346.4032
8
1
7
124.41
0.3125
428.1267
0.6256
0
3 0
7
24
"1 0 1 0 0 0"
3
3
3
3
0
"InChI=1S/C16H18N4O3S/c1-20-9-18-8-12(20)11(7-17)4-5-22-16(21)14-15(23-10-19-14)13-3-2-6-24-13/h2-3,6,8-11H,4-5,7,17H2,1H3"
"InChIKey=ZWOURMLOAMPRLK-UHFFFAOYSA-N"
"A7E0A30CCDBABBAE"
0
null
0
""
"0 0 0 0 0 0"
0.664
null
135
"plus 100 ester 35"
"6BD5EF6E3C3B5DFB"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[CH:21]=[N:22][CH:23]=[C:24]3[CH:25]([CH2:26][NH2:27])[CH2:28][CH2:29]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][CH2:28][CH:25]([C:24]3=[CH:23][N:22]=[CH:21][N:20]3[CH3:19])[CH2:26][NH2:27]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H18N4O3S/c1-20-9-18-8-12(20)11(7-17)4-5-22-16(21)14-15(23-10-19-14)13-3-2-6-24-13/h2-3,6,8-11H,4-5,7,17H2,1H3<>C8H15N3O/c1-11-6-10-5-8(11)7(4-9)2-3-12/h5-7,12H,2-4,9H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-ZWOURMLOAMPRLK-UHFFFAOYSA-N--NLSOHYYDUQEOAJ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-ZWOURMLOAM-BMEOEBJTAG-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=VOUKOPQAKOAPIKMCA-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"20E95784AFF798A8"
"C[N]1C=NC=C1C(CN)CCO"
ENAMINE2019Q4
"EN300-6325789"
"InChI=1S/C8H15N3O/c1-11-6-10-5-8(11)7(4-9)2-3-12/h5-7,12H,2-4,9H2,1H3"
"InChIKey=NLSOHYYDUQEOAJ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6325789"
304
plus
22,937
"9E3B8AC029DAC12E_4AE90D1CF1E7E1E8_6031_UN"
"9E3B8AC029DAC12E"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3=CC=CC(=C3)C)C(O4)=O"
"C19H16N2O5S"
384.4058
6
0
7
110.11
0.2105
562.2181
0.619
0.3333
1 0
7
27
"1 0 1 0 0 0"
4
4
4
3
1
"InChI=1S/C19H16N2O5S/c1-12-4-2-5-13(8-12)21-9-14(26-19(21)23)10-24-18(22)16-17(25-11-20-16)15-6-3-7-27-15/h2-8,11,14H,9-10H2,1H3"
"InChIKey=XZQZHFINXYWFHO-UHFFFAOYSA-N"
"9E3B8AC029DAC12E"
0
null
0
""
"0 0 0 0 0 0"
2.733
null
48
"ester 35 unfavorable_heavy_atom_count 13.3333"
"ED3C313944A4C76A"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[CH:21][C:22](=[CH:23][CH:24]=[CH:25]3)[N:26]4[CH2:27][CH:28]([CH2:29]O)[O:31][C:32]4=[O:33]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][CH:28]4[CH2:27][N:26]([C:22]3=[CH:23][CH:24]=[CH:25][C:20](=[CH:21]3)[CH3:19])[C:32]([O:31]4)=[O:33]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C19H16N2O5S/c1-12-4-2-5-13(8-12)21-9-14(26-19(21)23)10-24-18(22)16-17(25-11-20-16)15-6-3-7-27-15/h2-8,11,14H,9-10H2,1H3/d+"
"Long-RInChIKey=SA-FUHFF-MXUNKHLAEDCYJL-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--XZQZHFINXYWFHO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-IASCESGTMV-XZQZHFINXY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=JXLVEMGGQNQMIBAHA-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"902BEB36DB78A0E1"
"CC1=CC(=CC=C1)N2CC(CO)OC2=O"
ENAMINE2019Q4
"EN300-6745454"
"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3"
"InChIKey=MXUNKHLAEDCYJL-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6745454"
304
plus
22,938
"6DA12B92D29953F9_F0197B043929CED4_6031_DP"
"6DA12B92D29953F9"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34CCCN[C@H]3CCCC4"
"C18H22N2O3S"
346.4434
5
1
6
92.6
0.5556
463.5448
0.8155
0
2 0
6
24
"2 2 0 0 0 0"
3
4
4
2
2
"InChI=1S/C18H22N2O3S/c21-17(15-16(23-12-20-15)13-5-3-10-24-13)22-11-18-7-2-1-6-14(18)19-9-4-8-18/h3,5,10,12,14,19H,1-2,4,6-9,11H2/t14-,18+/m0/s1"
"InChIKey=STXSAWUIAANGGL-KBXCAEBGSA-N"
"6DA12B92D29953F9"
0
null
0
""
"0 0 0 0 0 0"
2.884
null
85
"plus 50 ester 35"
"87444719C81E8BB8"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]([CH3:21])([CH3:22])[O:23][C:24](=[O:25])[N:26]3[CH2:27][CH2:28][CH2:29][C@@:30]4([CH2:31]O)[CH2:33][CH2:34][CH2:35][CH2:36][C@H:37]34>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][C@@:30]34[CH2:29][CH2:28][CH2:27][N:26]([C:24]([O:23][C:20]([CH3:19])([CH3:21])[CH3:22])=[O:25])[C@H:37]3[CH2:36][CH2:35][CH2:34][CH2:33]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H27NO3/c1-14(2,3)19-13(18)16-10-6-9-15(11-17)8-5-4-7-12(15)16/h12,17H,4-11H2,1-3H3/t12-,15+/m0/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C23H30N2O5S/c1-22(2,3)30-21(27)25-12-7-11-23(10-5-4-9-17(23)25)14-28-20(26)18-19(29-15-24-18)16-8-6-13-31-16/h6,8,13,15,17H,4-5,7,9-12,14H2,1-3H3/t17-,23+/m0/s1/d+"
"Long-RInChIKey=SA-FUHFF-HUNBQHSQDCOVFO-SWLSCSKDSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--FOILBTQHSFWQER-GAJHUEQPSA-N"
"Short-RInChIKey=SA-FUHFF-DBRJRUKBFX-FOILBTQHSF-UHFFFADPSC-NUPNJ-NGMWY-NUHFF-ZZZ"
"Web-RInChIKey=ZJQIRURYPVBWBYIZY-NXNCWPNRSMCEWSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"2ADB9D2E13B68FDD"
"CC(C)(C)OC(=O)N1CCC[C@@]2(CO)CCCC[C@H]12"
ENAMINE2019Q4
"EN300-6731817"
"InChI=1S/C15H27NO3/c1-14(2,3)19-13(18)16-10-6-9-15(11-17)8-5-4-7-12(15)16/h12,17H,4-11H2,1-3H3/t12-,15+/m0/s1"
"InChIKey=HUNBQHSQDCOVFO-SWLSCSKDSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6731817"
304
plus
22,939
"51DCA578CB9FF06D_AB609C48C67C5B17_6031_UN"
"51DCA578CB9FF06D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3N(C)CCOC3"
"C14H16N2O4S"
308.3514
5
0
7
93.04
0.4286
370.8832
0.7373
0
2 0
7
21
"1 1 0 0 0 0"
3
3
3
2
1
"InChI=1S/C14H16N2O4S/c1-16-4-5-18-7-10(16)8-19-14(17)12-13(20-9-15-12)11-3-2-6-21-11/h2-3,6,9-10H,4-5,7-8H2,1H3/t10-/m0/s1"
"InChIKey=ABWWRSIOIAZALH-JTQLQIEISA-N"
"51DCA578CB9FF06D"
0
null
0
""
"0 0 0 0 0 0"
0.58
null
85
"plus 50 ester 35"
"11B3AD72A2877799"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[C@@H:21]([CH2:23][O:24][CH2:25][CH2:26]3)[CH2:27]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:27][C@H:21]3[N:20]([CH3:19])[CH2:26][CH2:25][O:24][CH2:23]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C14H16N2O4S/c1-16-4-5-18-7-10(16)8-19-14(17)12-13(20-9-15-12)11-3-2-6-21-11/h2-3,6,9-10H,4-5,7-8H2,1H3/t10-/m0/s1<>C6H13NO2/c1-7-2-3-9-5-6(7)4-8/h6,8H,2-5H2,1H3/t6-/m1/s1!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-ABWWRSIOIAZALH-JTQLQIEISA-N--WXGKNIRSXCAEEP-ZCFIWIBFSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-ABWWRSIOIA-STRKGRNBLI-UHFFFADPSC-NYLSQ-NVTTQ-NUHFF-ZZZ"
"Web-RInChIKey=CHCAMXLLEHQZRXIMF-NDECVQNGWHYVUSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"71A27A62ECE31A1E"
"CN1[C@@H](COCC1)CO"
ENAMINE2019Q4
"EN300-6733134"
"InChI=1S/C6H13NO2/c1-7-2-3-9-5-6(7)4-8/h6,8H,2-5H2,1H3/t6-/m1/s1"
"InChIKey=WXGKNIRSXCAEEP-ZCFIWIBFSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6733134"
304
plus
22,940
"A65A50212DF233A7_13E8A78F6A1E42D8_6031_UN"
"A65A50212DF233A7"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC(=CC=C4)Cl"
"C18H11ClN2O4S"
386.8089
6
0
7
106.6
0.0556
499.8116
0.5152
0.25
2 0
7
26
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C18H11ClN2O4S/c19-12-4-1-3-11(7-12)14-8-13(21-25-14)9-23-18(22)16-17(24-10-20-16)15-5-2-6-26-15/h1-8,10H,9H2"
"InChIKey=FMQTXACUKYRYJS-UHFFFAOYSA-N"
"A65A50212DF233A7"
0
null
0
""
"0 0 0 0 0 0"
4.015
null
92
"plus 50 ester 35 unfavorable_heavy_atom_count 6.66667"
"BEB80F9A63F44B2C"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][O:23][C:24](=[CH:25]3)[C:26]4=[CH:27][C:28](=[CH:29][CH:30]=[CH:31]4)[Cl:32])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][O:23][C:24](=[CH:25]3)[C:26]4=[CH:27][C:28](=[CH:29][CH:30]=[CH:31]4)[Cl:32]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C10H8ClNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C18H11ClN2O4S/c19-12-4-1-3-11(7-12)14-8-13(21-25-14)9-23-18(22)16-17(24-10-20-16)15-5-2-6-26-15/h1-8,10H,9H2/d+"
"Long-RInChIKey=SA-FUHFF-BBLDPDOSTBIXLM-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--FMQTXACUKYRYJS-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-HYPMIWITLS-FMQTXACUKY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ZQJDMHWDHCAVEKYCS-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C92A41A5408103D1"
"OCC1=NOC(=C1)C2=CC(=CC=C2)Cl"
ENAMINE2019Q4
"EN300-4998341"
"InChI=1S/C10H8ClNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2"
"InChIKey=BBLDPDOSTBIXLM-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-4998341"
304
plus
22,941
"670672E8B496498A_1E4EEBE20DE2813B_6031_UN"
"670672E8B496498A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(N=C3)C)C"
"C16H14N2O3S"
314.3582
5
0
6
93.46
0.1875
395.5872
0.6832
0
2 0
6
22
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C16H14N2O3S/c1-10-6-12(7-17-11(10)2)8-20-16(19)14-15(21-9-18-14)13-4-3-5-22-13/h3-7,9H,8H2,1-2H3"
"InChIKey=RHLKNOTUXLAAAM-UHFFFAOYSA-N"
"670672E8B496498A"
0
null
0
""
"0 0 0 0 0 0"
2.089
null
85
"plus 50 ester 35"
"A0841C66C99C245E"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][C:20]3=[C:21]([N:22]=[CH:23][C:24](=[CH:25]3)[CH2:26]O)[CH3:28]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:26][C:24]3=[CH:25][C:20](=[C:21]([N:22]=[CH:23]3)[CH3:28])[CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H14N2O3S/c1-10-6-12(7-17-11(10)2)8-20-16(19)14-15(21-9-18-14)13-4-3-5-22-13/h3-7,9H,8H2,1-2H3<>C8H11NO/c1-6-3-8(5-10)4-9-7(6)2/h3-4,10H,5H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-RHLKNOTUXLAAAM-UHFFFAOYSA-N--SMSDCRBZGFDBNU-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-RHLKNOTUXL-WMBJPVAXIH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=AFQVFGPMOADEFKFEQ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C48C0DC8277DC032"
"CC1=C(N=CC(=C1)CO)C"
ENAMINE2019Q4
"EN300-5109445"
"InChI=1S/C8H11NO/c1-6-3-8(5-10)4-9-7(6)2/h3-4,10H,5H2,1-2H3"
"InChIKey=SMSDCRBZGFDBNU-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-5109445"
304
plus
22,942
"447E9FB9BA9243CD_5F83268CA2DBAF70_6031_UN"
"447E9FB9BA9243CD"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)F)C4=C(C(=CC=C4)F)F"
"C21H12F3NO3S"
415.3859
6
0
8
80.57
0.0476
571.2894
0.4575
0.5
1 0
8
29
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C21H12F3NO3S/c22-15-7-6-12(9-14(15)13-3-1-4-16(23)18(13)24)10-27-21(26)19-20(28-11-25-19)17-5-2-8-29-17/h1-9,11H,10H2"
"InChIKey=MBKDOPBXGPSKSX-UHFFFAOYSA-N"
"447E9FB9BA9243CD"
1
null
0
""
"0 0 0 0 0 0"
5.223
null
62
"ester 35 unfavorable_heavy_atom_count 26.6667"
"AEFC33FFAFFE51D5"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[F:27])[C:28]4=[C:29]([C:30](=[CH:31][CH:32]=[CH:33]4)[F:34])[F:35])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[C:24]([CH:25]=[CH:26]3)[F:27])[C:28]4=[C:29]([C:30](=[CH:31][CH:32]=[CH:33]4)[F:34])[F:35]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H9F3O/c14-11-5-4-8(7-17)6-10(11)9-2-1-3-12(15)13(9)16/h1-6,17H,7H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H12F3NO3S/c22-15-7-6-12(9-14(15)13-3-1-4-16(23)18(13)24)10-27-21(26)19-20(28-11-25-19)17-5-2-8-29-17/h1-9,11H,10H2/d+"
"Long-RInChIKey=SA-FUHFF-JFASRIQQHVDJEP-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--MBKDOPBXGPSKSX-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-XHHCKPITLH-MBKDOPBXGP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=GQSILLCLWUEFRIHSJ-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"8541C0A68844EE79"
"OCC1=CC(=C(C=C1)F)C2=C(C(=CC=C2)F)F"
ENAMINE2019Q4
"EN300-6504334"
"InChI=1S/C13H9F3O/c14-11-5-4-8(7-17)6-10(11)9-2-1-3-12(15)13(9)16/h1-6,17H,7H2"
"InChIKey=JFASRIQQHVDJEP-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6504334"
304
plus
22,943
"CCCC909662329D8A_E94BD50D52E2D874_6031_UN"
"CCCC909662329D8A"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC(=C3)C(OC)=O)C=C4"
"C21H15NO5S"
393.4132
7
0
7
106.87
0.0952
572.9992
0.4886
0.5
1 0
7
28
"0 0 0 0 0 0"
3
4
4
4
0
"InChI=1S/C21H15NO5S/c1-25-20(23)15-7-6-14-5-4-13(9-16(14)10-15)11-26-21(24)18-19(27-12-22-18)17-3-2-8-28-17/h2-10,12H,11H2,1H3"
"InChIKey=SQPKBBYPXCXXSD-UHFFFAOYSA-N"
"CCCC909662329D8A"
0
null
0
""
"0 0 0 0 0 0"
4.002
null
90
"ester 70 unfavorable_heavy_atom_count 20"
"E1A5E8432D0FC6C0"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][O:20][C:21](=[O:22])[C:23]3=[CH:24][C:25]4=[C:26]([CH:27]=[CH:28]3)[CH:29]=[CH:30][C:31](=[CH:32]4)[CH2:33]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:33][C:31]4=[CH:32][C:25]3=[C:26]([CH:27]=[CH:28][C:23](=[CH:24]3)[C:21]([O:20][CH3:19])=[O:22])[CH:29]=[CH:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H15NO5S/c1-25-20(23)15-7-6-14-5-4-13(9-16(14)10-15)11-26-21(24)18-19(27-12-22-18)17-3-2-8-28-17/h2-10,12H,11H2,1H3/d+"
"Long-RInChIKey=SA-FUHFF-RJPDNALCGZSUGO-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--SQPKBBYPXCXXSD-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-NVGIHGXYMS-SQPKBBYPXC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=DNAMCWJVVQADQEKOF-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"33893327787D997D"
"COC(=O)C1=CC2=C(C=C1)C=CC(=C2)CO"
ENAMINE2019Q4
"EN300-6732564"
"InChI=1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3"
"InChIKey=RJPDNALCGZSUGO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732564"
304
plus
22,944
"1EB01C4D60706882_1221491DDA78048C_6031_UN"
"1EB01C4D60706882"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNCC"
"C14H18N2O3S"
294.3678
9
1
6
92.6
0.4286
304.1436
0.692
0
2 0
6
20
"0 0 0 0 0 0"
2
2
2
2
0
"InChI=1S/C14H18N2O3S/c1-2-15-7-3-4-8-18-14(17)12-13(19-10-16-12)11-6-5-9-20-11/h5-6,9-10,15H,2-4,7-8H2,1H3"
"InChIKey=ICEXZVQWXFUQOI-UHFFFAOYSA-N"
"1EB01C4D60706882"
0
null
0
""
"0 0 0 0 0 0"
1.843
null
95
"plus 50 ester 35 C4 10"
"5E82E30E3531AB11"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][NH:21][CH2:22][CH2:23][CH2:24][CH2:25]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:25][CH2:24][CH2:23][CH2:22][NH:21][CH2:20][CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C14H18N2O3S/c1-2-15-7-3-4-8-18-14(17)12-13(19-10-16-12)11-6-5-9-20-11/h5-6,9-10,15H,2-4,7-8H2,1H3<>C6H15NO/c1-2-7-5-3-4-6-8/h7-8H,2-6H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-ICEXZVQWXFUQOI-UHFFFAOYSA-N--PVNNOLUAMRODAC-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-ICEXZVQWXF-KTZUCLAQGF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QBKVMQVSSKXEHAASU-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C8E3AF37F0E74585"
"CCNCCCCO"
ENAMINE2019Q4
"EN300-6732576"
"InChI=1S/C6H15NO/c1-2-7-5-3-4-6-8/h7-8H,2-6H2,1H3"
"InChIKey=PVNNOLUAMRODAC-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732576"
304
plus
22,945
"C50D0724C9CDB947_9ABAE2E7791CF49A_6031_UN"
"C50D0724C9CDB947"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C(=C3Br)Cl"
"C13H9BrClN3O3S"
402.6494
5
0
6
98.39
0.1538
421.9916
0.6216
0
2 0
6
22
"0 0 0 0 0 0"
3
3
3
3
0
"InChI=1S/C13H9BrClN3O3S/c1-18-12(15)9(14)7(17-18)5-20-13(19)10-11(21-6-16-10)8-3-2-4-22-8/h2-4,6H,5H2,1H3"
"InChIKey=FBCGKAWJOGEGLX-UHFFFAOYSA-N"
"C50D0724C9CDB947"
0
null
0
""
"0 0 0 0 0 0"
2.641
null
119
"plus 50 ester 35 bromine 34"
"2141D95DD50F0C28"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[N:21]=[C:22]([CH2:23]O)[C:25](=[C:26]3[Cl:27])[Br:28]>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:23][C:22]3=[N:21][N:20]([CH3:19])[C:26](=[C:25]3[Br:28])[Cl:27]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H9BrClN3O3S/c1-18-12(15)9(14)7(17-18)5-20-13(19)10-11(21-6-16-10)8-3-2-4-22-8/h2-4,6H,5H2,1H3<>C5H6BrClN2O/c1-9-5(7)4(6)3(2-10)8-9/h10H,2H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-FBCGKAWJOGEGLX-UHFFFAOYSA-N--SBKTWATZLWGKQR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-FBCGKAWJOG-ZLUBRTIQKQ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=VDGKCDCJJLQESJHKB-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"407804CD5383B593"
"C[N]1N=C(CO)C(=C1Cl)Br"
ENAMINE2019Q4
"EN300-6181461"
"InChI=1S/C5H6BrClN2O/c1-9-5(7)4(6)3(2-10)8-9/h10H,2H2,1H3"
"InChIKey=SBKTWATZLWGKQR-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6181461"
304
plus
22,946
"E37B6971656B2B8B_AF2DCE0024F45864_6031_UN"
"E37B6971656B2B8B"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)Cl"
"C21H14ClNO3S"
395.8595
6
0
5
80.57
0.0476
499.8184
0.4676
0.5
1 0
5
27
"0 0 0 0 0 0"
4
4
4
4
0
"InChI=1S/C21H14ClNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2"
"InChIKey=AQYRVEHWJXYLSI-UHFFFAOYSA-N"
"E37B6971656B2B8B"
1
null
0
""
"0 0 0 0 0 0"
5.362
null
48
"ester 35 unfavorable_heavy_atom_count 13.3333"
"D3B639C5DC441EE6"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[CH:22][C:23](=[CH:24][CH:25]=[CH:26]3)[C:27]4=[CH:28][CH:29]=[C:30]([CH:31]=[CH:32]4)[Cl:33]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H11ClO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H14ClNO3S/c22-17-8-6-15(7-9-17)16-4-1-3-14(11-16)12-25-21(24)19-20(26-13-23-19)18-5-2-10-27-18/h1-11,13H,12H2/d+"
"Long-RInChIKey=SA-FUHFF-WBRGFIOYXJHTHH-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--AQYRVEHWJXYLSI-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-AIODYGCZSN-AQYRVEHWJX-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=OMBKLHYEDQPPRRROF-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"75EF282A0E6B196D"
"OCC1=CC(=CC=C1)C2=CC=C(C=C2)Cl"
ENAMINE2019Q4
"EN300-6245402"
"InChI=1S/C13H11ClO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8,15H,9H2"
"InChIKey=WBRGFIOYXJHTHH-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6245402"
304
plus
22,947
"1814182E6BF56F27_3D039089E4D4B7D6_6031_UN"
"1814182E6BF56F27"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC[S]3(=O)=O"
"C12H11NO5S2"
313.3426
5
0
7
123.09
0.3333
474.7296
0.7442
0
1 0
7
20
"1 0 1 0 0 0"
3
3
3
2
1
"InChI=1S/C12H11NO5S2/c14-12(17-6-8-3-5-20(8,15)16)10-11(18-7-13-10)9-2-1-4-19-9/h1-2,4,7-8H,3,5-6H2"
"InChIKey=FWQGMXZZRHUKMA-UHFFFAOYSA-N"
"1814182E6BF56F27"
0
null
0
""
"0 0 0 0 0 0"
0.862
null
35
"ester 35"
"1A5741AA667CD330"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][CH2:23][S:24]3(=[O:25])=[O:26])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][CH2:23][S:24]3(=[O:25])=[O:26]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C12H11NO5S2/c14-12(17-6-8-3-5-20(8,15)16)10-11(18-7-13-10)9-2-1-4-19-9/h1-2,4,7-8H,3,5-6H2<>C4H8O3S/c5-3-4-1-2-8(4,6)7/h4-5H,1-3H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-FWQGMXZZRHUKMA-UHFFFAOYSA-N--CWXOPOOCNNCTQQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-FWQGMXZZRH-PBALJBWNHP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=UOAUAYIZBPWSJDHNU-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"E7C176A3CE4BF6DF"
"OCC1CC[S]1(=O)=O"
ENAMINE2019Q4
"EN300-6247006"
"InChI=1S/C4H8O3S/c5-3-4-1-2-8(4,6)7/h4-5H,1-3H2"
"InChIKey=CWXOPOOCNNCTQQ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6247006"
304
plus
22,948
"03F7CA4ADA0EF76D_E5FF57109CBA5AF9_6031_UN"
"03F7CA4ADA0EF76D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(NC3=C(CC)C=CC=C3C)C"
"C20H22N2O3S"
370.4654
8
1
6
92.6
0.3
464.3372
0.6218
0.3333
2 0
6
26
"1 0 1 0 0 0"
3
3
3
3
0
"InChI=1S/C20H22N2O3S/c1-4-15-8-5-7-13(2)17(15)22-14(3)11-24-20(23)18-19(25-12-21-18)16-9-6-10-26-16/h5-10,12,14,22H,4,11H2,1-3H3"
"InChIKey=ICHGSUIFHHHVAD-UHFFFAOYSA-N"
"03F7CA4ADA0EF76D"
0
null
0
""
"0 0 0 0 0 0"
3.924
null
142
"plus 50 aniline_h_newd 50 ester 35 unfavorable_heavy_atom_count 6.66667"
"C421870A514F6844"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][C:21]3=[C:22]([C:23](=[CH:24][CH:25]=[CH:26]3)[CH3:27])[NH:28][CH:29]([CH3:30])[CH2:31]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:31][CH:29]([NH:28][C:22]3=[C:21]([CH2:20][CH3:19])[CH:26]=[CH:25][CH:24]=[C:23]3[CH3:27])[CH3:30]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C12H19NO/c1-4-11-7-5-6-9(2)12(11)13-10(3)8-14/h5-7,10,13-14H,4,8H2,1-3H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H22N2O3S/c1-4-15-8-5-7-13(2)17(15)22-14(3)11-24-20(23)18-19(25-12-21-18)16-9-6-10-26-16/h5-10,12,14,22H,4,11H2,1-3H3/d+"
"Long-RInChIKey=SA-FUHFF-ALFXNLHLMQREPR-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ICHGSUIFHHHVAD-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-IYKUFZMSKR-ICHGSUIFHH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=HZSCMSSNTHZCJMKQE-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"3F3DB13AB6251BF0"
"CCC1=C(C(=CC=C1)C)NC(C)CO"
ENAMINE2019Q4
"EN300-6397434"
"InChI=1S/C12H19NO/c1-4-11-7-5-6-9(2)12(11)13-10(3)8-14/h5-7,10,13-14H,4,8H2,1-3H3"
"InChIKey=ALFXNLHLMQREPR-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6397434"
304
plus
22,949
"8414B52945073B32_8BE24EA78A011AE1_6031_UN"
"8414B52945073B32"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(N(CCCCCC)C=CC3=O)C"
"C20H22N2O4S"
386.4648
9
0
7
100.88
0.35
619.103
0.5831
0
2 0
7
27
"0 0 0 0 0 0"
3
3
3
2
1
"InChI=1S/C20H22N2O4S/c1-3-4-5-6-10-22-11-9-15(23)18(14(22)2)26-20(24)17-19(25-13-21-17)16-8-7-12-27-16/h7-9,11-13H,3-6,10H2,1-2H3"
"InChIKey=ZJEIEOWPBLBIDO-UHFFFAOYSA-N"
"8414B52945073B32"
0
null
0
""
"0 0 0 0 0 0"
4.3
null
213
"plus 50 phenolic_ester_or_carbamate 100 unfavorable_heavy_atom_count 13.3333 C6 49.9999"
"079649EA001ED90B"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][N:25]3[CH:26]=[CH:27][C:28](=[O:29])[C:30](=[C:31]3[CH3:32])O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[C:30]3=[C:31]([N:25]([CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH3:19])[CH:26]=[CH:27][C:28]3=[O:29])[CH3:32]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C12H19NO2/c1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2/h7,9,15H,3-6,8H2,1-2H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C20H22N2O4S/c1-3-4-5-6-10-22-11-9-15(23)18(14(22)2)26-20(24)17-19(25-13-21-17)16-8-7-12-27-16/h7-9,11-13H,3-6,10H2,1-2H3/d+"
"Long-RInChIKey=SA-FUHFF-UJMBXXIGVFMNDN-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--ZJEIEOWPBLBIDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-QGRIIFDOQZ-ZJEIEOWPBL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QNJDNIFYWIXQHRXRY-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"5120A88DA09E5BE8"
"CCCCCCN1C=CC(=O)C(=C1C)O"
ENAMINE2019Q4
"EN300-6740916"
"InChI=1S/C12H19NO2/c1-3-4-5-6-8-13-9-7-11(14)12(15)10(13)2/h7,9,15H,3-6,8H2,1-2H3"
"InChIKey=UJMBXXIGVFMNDN-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6740916"
304
plus
22,950
"FCD0FAF074E152EF_9941486129C45310_6031_UN"
"FCD0FAF074E152EF"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC4=C3N=N[N]4C"
"C16H12N4O3S"
340.3558
5
0
7
111.28
0.125
468.6035
0.5681
0.25
3 0
7
24
"0 0 0 0 0 0"
3
4
4
4
0
"InChI=1S/C16H12N4O3S/c1-20-11-5-2-4-10(13(11)18-19-20)8-22-16(21)14-15(23-9-17-14)12-6-3-7-24-12/h2-7,9H,8H2,1H3"
"InChIKey=VGXWBFSRHKQWQK-UHFFFAOYSA-N"
"FCD0FAF074E152EF"
0
null
0
""
"0 0 0 0 0 0"
1.721
null
135
"plus 100 ester 35"
"C1C17B03800DED9D"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[C:21]4=[C:22]([N:23]=[N:24]3)[C:25](=[CH:26][CH:27]=[CH:28]4)[CH2:29]O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:29][C:25]3=[CH:26][CH:27]=[CH:28][C:21]4=[C:22]3[N:23]=[N:24][N:20]4[CH3:19]"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H12N4O3S/c1-20-11-5-2-4-10(13(11)18-19-20)8-22-16(21)14-15(23-9-17-14)12-6-3-7-24-12/h2-7,9H,8H2,1H3<>C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)!C8H9N3O/c1-11-7-4-2-3-6(5-12)8(7)9-10-11/h2-4,12H,5H2,1H3/d-"
"Long-RInChIKey=SA-BUHFF-VGXWBFSRHKQWQK-UHFFFAOYSA-N--HGWVMBOMOHQWDO-UHFFFAOYSA-N-FUWSKXLTAJOBRD-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-VGXWBFSRHK-OZMKSZOERV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ZPBZSSUIRGBECCWIW-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"4383AE4B035B1219"
"C[N]1C2=C(N=N1)C(=CC=C2)CO"
ENAMINE2019Q4
"EN300-6743000"
"InChI=1S/C8H9N3O/c1-11-7-4-2-3-6(5-12)8(7)9-10-11/h2-4,12H,5H2,1H3"
"InChIKey=FUWSKXLTAJOBRD-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6743000"
304
plus
22,951
"9B9CCA2BCD4457A0_4136EA3E3BAA013C_6031_UN"
"9B9CCA2BCD4457A0"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(F)(F)CN3C(=O)OCC4=CC=CC=C4"
"C21H18F2N2O5S"
448.4404
8
0
9
110.11
0.2857
649.2596
0.4996
0.3333
1 0
9
31
"1 0 1 0 0 0"
4
4
4
3
1
"InChI=1S/C21H18F2N2O5S/c22-21(23)9-15(25(12-21)20(27)29-10-14-5-2-1-3-6-14)11-28-19(26)17-18(30-13-24-17)16-7-4-8-31-16/h1-8,13,15H,9-12H2"
"InChIKey=VILYGQHFJSWQKO-UHFFFAOYSA-N"
"9B9CCA2BCD4457A0"
0
null
0
""
"0 0 0 0 0 0"
3.679
null
75
"ester 35 unfavorable_heavy_atom_count 40"
"EC1EFCD342455CF8"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([CH:21]3[CH2:22][C:23]([F:24])([F:25])[CH2:26][N:27]3[C:28](=[O:29])[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][CH:21]3[CH2:22][C:23]([F:24])([F:25])[CH2:26][N:27]3[C:28](=[O:29])[O:30][CH2:31][C:32]4=[CH:33][CH:34]=[CH:35][CH:36]=[CH:37]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)<>C21H18F2N2O5S/c22-21(23)9-15(25(12-21)20(27)29-10-14-5-2-1-3-6-14)11-28-19(26)17-18(30-13-24-17)16-7-4-8-31-16/h1-8,13,15H,9-12H2/d+"
"Long-RInChIKey=SA-FUHFF-YQMBOEZEGTXNTQ-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N--VILYGQHFJSWQKO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-FUHFF-PXVLTPNCAZ-VILYGQHFJS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=ODGSOMYHAPMGQHWZF-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"9BF40C1411354035"
"OCC1CC(F)(F)CN1C(=O)OCC2=CC=CC=C2"
ENAMINE2019Q4
"EN300-6732398"
"InChI=1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2"
"InChIKey=YQMBOEZEGTXNTQ-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732398"
304
plus
22,952
"1ACADF44CE73C91D_1AEC4E56E4BD7275_6031_UN"
"1ACADF44CE73C91D"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(C)N3"
"C13H14N2O3S"
278.3252
5
1
6
92.6
0.3846
341.85
0.8128
0
2 0
6
19
"2 0 2 0 0 0"
3
3
3
2
1
"InChI=1S/C13H14N2O3S/c1-8-5-9(15-8)6-17-13(16)11-12(18-7-14-11)10-3-2-4-19-10/h2-4,7-9,15H,5-6H2,1H3"
"InChIKey=LHEZJGQMBZWJIP-UHFFFAOYSA-N"
"1ACADF44CE73C91D"
0
null
0
""
"0 0 0 0 0 0"
1.349
null
85
"plus 50 ester 35"
"5EF3E1BEF0B5C09E"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][CH:20]3[CH2:21][CH:22]([CH2:23]O)[NH:25]3>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:23][CH:22]3[CH2:21][CH:20]([CH3:19])[NH:25]3"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C13H14N2O3S/c1-8-5-9(15-8)6-17-13(16)11-12(18-7-14-11)10-3-2-4-19-10/h2-4,7-9,15H,5-6H2,1H3<>C5H11NO/c1-4-2-5(3-7)6-4/h4-7H,2-3H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-LHEZJGQMBZWJIP-UHFFFAOYSA-N--SDCCGQQQBDNOTC-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-LHEZJGQMBZ-GOQUMMFRVZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=HIZUFXXDCDPQDNDBS-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"C02EA87CCE22337C"
"CC1CC(CO)N1"
ENAMINE2019Q4
"EN300-1709410"
"InChI=1S/C5H11NO/c1-4-2-5(3-7)6-4/h4-7H,2-3H2,1H3"
"InChIKey=SDCCGQQQBDNOTC-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-1709410"
304
plus
22,953
"1884FD2F01AFE7F4_47273D749E42DDA2_6031_UN"
"1884FD2F01AFE7F4"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[NH]C4=C3CNCC4"
"C15H14N4O3S"
330.3606
5
2
7
121.28
0.2667
440.9451
0.6947
0
3 0
8
23
"0 0 0 0 0 0"
3
4
4
3
1
"InChI=1S/C15H14N4O3S/c20-15(13-14(22-8-17-13)12-2-1-5-23-12)21-7-11-9-6-16-4-3-10(9)18-19-11/h1-2,5,8,16H,3-4,6-7H2,(H,18,19)"
"InChIKey=CDFPJMHHPCOHKS-UHFFFAOYSA-N"
"3BF2B35438030B17"
0
null
0
""
"0 0 0 0 0 0"
0.774
null
135
"plus 100 ester 35"
"EC5D8E553A3A2495"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH2:20]([C:21]3=[N:22][NH:23][C:25]4=[C:26]3[CH2:27][NH:28][CH2:29][CH2:30]4)O>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:20][C:21]3=[N:22][NH:23][C:25]4=[C:26]3[CH2:27][NH:28][CH2:29][CH2:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C15H14N4O3S/c20-15(13-14(22-8-17-13)12-2-1-5-23-12)21-7-11-9-6-16-4-3-10(9)18-19-11/h1-2,5,8,16H,3-4,6-7H2,(H,18,19)<>C7H11N3O/c11-4-7-5-3-8-2-1-6(5)9-10-7/h8,11H,1-4H2,(H,9,10)!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-CDFPJMHHPCOHKS-UHFFFAOYSA-N--NIUGRDGIDVRQML-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-CDFPJMHHPC-YERALAKIXR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QSEHOHZULRMAJQJGS-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"9DE5DB5EB4DD9CAB"
"OCC1=N[NH]C2=C1CNCC2"
ENAMINE2019Q4
"EN300-6732784"
"InChI=1S/C7H11N3O/c11-4-7-5-3-8-2-1-6(5)9-10-7/h8,11H,1-4H2,(H,9,10)"
"InChIKey=NIUGRDGIDVRQML-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732784"
304
plus
22,954
"F50EDCF3F53CBDF8_6B044A996DB48BAE_6031_UN"
"F50EDCF3F53CBDF8"
"O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CCNC4"
"C16H16N4O3S"
344.3874
5
1
7
110.42
0.3125
468.6035
0.7081
0
3 0
7
24
"0 0 0 0 0 0"
3
4
4
3
1
"InChI=1S/C16H16N4O3S/c1-20-12-7-17-5-4-10(12)11(19-20)8-22-16(21)14-15(23-9-18-14)13-3-2-6-24-13/h2-3,6,9,17H,4-5,7-8H2,1H3"
"InChIKey=VJTRYEGOSULQFJ-UHFFFAOYSA-N"
"F50EDCF3F53CBDF8"
0
null
0
""
"0 0 0 0 0 0"
0.579
null
135
"plus 100 ester 35"
"0233E6FD0F9BE0BC"
"[OH:1][C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2.[CH3:19][N:20]3[C:21]4=[C:22]([C:23](=[N:24]3)[CH2:25]O)[CH2:27][CH2:28][NH:29][CH2:30]4>>[O:1]([C:2](=[O:3])[C:4]1=[C:5]([O:6][CH:7]=[N:8]1)[C:9]2=[CH:10][CH:11]=[CH:12][S:13]2)[CH2:25][C:23]3=[N:24][N:20]([CH3:19])[C:21]4=[C:22]3[CH2:27][CH2:28][NH:29][CH2:30]4"
Mitsunobu Reaction
6,031
47
0
""
"Ph3P"
"902:PPh3/DEAD"
""
0
0
0
"RInChI=1.00.1S/C16H16N4O3S/c1-20-12-7-17-5-4-10(12)11(19-20)8-22-16(21)14-15(23-9-18-14)13-3-2-6-24-13/h2-3,6,9,17H,4-5,7-8H2,1H3<>C8H13N3O/c1-11-8-4-9-3-2-6(8)7(5-12)10-11/h9,12H,2-5H2,1H3!C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)/d-"
"Long-RInChIKey=SA-BUHFF-VJTRYEGOSULQFJ-UHFFFAOYSA-N--UQRJUWNZLANVEO-UHFFFAOYSA-N-HGWVMBOMOHQWDO-UHFFFAOYSA-N"
"Short-RInChIKey=SA-BUHFF-VJTRYEGOSU-DAOZBOVUXC-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ"
"Web-RInChIKey=QRJASUWRNFPETPBNP-NUHFFFADPSCTJSA"
"DAC2E62A2A9F4109"
"OC(=O)C1=C(OC=N1)C2=CC=CS2"
ENAMINE2019Q4
"EN300-72222"
"InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)"
"InChIKey=HGWVMBOMOHQWDO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-72222"
"B1C6ACB3472BCAA7"
"C[N]1C2=C(C(=N1)CO)CCNC2"
ENAMINE2019Q4
"EN300-6732933"
"InChI=1S/C8H13N3O/c1-11-8-4-9-3-2-6(8)7(5-12)10-11/h9,12H,2-5H2,1H3"
"InChIKey=UQRJUWNZLANVEO-UHFFFAOYSA-N"
0
0
"www.enaminestore.com/catalog/EN300-6732933"
304
plus
22,955
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