67477593
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10.2029
2
7.5379
9.8428
11.4901
6.3107
5.421
7.0931
9.2519
7.5379
9.2519
10.7907
10.2029
8.2436
8.2436
11.5997
11.5997
10.5119
6.5715
5.8658
4.8994
6.1266
4.6386
4.1937
3.6721
3.2273
2.9665
9.1206
9.7645
8.4826
11.9641
12.1013
11.2353
12.1013
11.9641
11.2353
7.6996
5.7041
10.0344
5.0761
4.3554
3.5104
2.7898
5.5827
0.387
0.2151
-1.6347
-2.9252
-2.39
-0.4315
2.9164
2.4646
-0.922
0.7907
0.078
-0.422
-1.231
0.0821
-0.9262
0.1658
-1.0098
-2.1821
0.5338
1.2424
0.9856
2.2078
0.0202
1.6941
-0.2367
1.4373
0.4719
0.9178
-1.6694
0.6542
-0.3358
0.5302
-1.5114
-1.3742
-0.5082
0.6674
1.3892
0.6439
-3.5149
-0.4191
2.2927
-0.8352
1.8766
3.5149
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
678
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3900400000000000000000000000580160000000300000000580000000010000001F04100800000D28C5D80CB20883C00208880221D218000200006000100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-[[(2R)-2-(4-fluorophenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H17FN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-3-5-8(18)6-4-7/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26)/t9-,10-,11+,14-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RHCMTMGCBGCJJV-NJBDSQKTSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.079135
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H17FN2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.390083
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)F)C(=O)O)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)F)C(=O)O)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.079135
27
4
4
0
0
0
0
0
1
4