6087
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255
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8.5308
5.8658
8.1707
9.818
4.6386
5.421
2.9665
7.5798
5.8658
7.5798
9.1186
8.5308
6.5715
6.5715
9.9276
9.9276
8.8398
4.8994
4.1937
4.4545
3.2273
3.7489
2.5216
2.7824
5.6818
2
7.4485
8.0924
6.8105
10.292
10.4292
9.5632
9.5632
10.4292
10.292
6.0275
8.3623
3.9106
1.9224
2.3449
6.2803
5.8435
5.0832
1.8408
1.4008
2.1592
0.4294
-1.5923
-2.8828
-2.3476
-0.3891
2.5071
0.0626
-0.8796
0.8331
0.1204
-0.3796
-1.1886
0.1246
-0.8837
0.2082
-0.9674
-2.1397
0.5763
1.2848
2.2502
1.028
2.9588
1.7366
2.702
3.4725
-0.1942
0.9602
-1.627
0.6966
-0.2934
0.5726
0.7098
-1.469
-1.3318
-0.4658
1.4317
-3.4725
3.5573
1.5773
3.1413
3.3108
4.071
3.6342
0.405
-0.3535
-0.7934
6
6
5
8
8
8
8
8
8
10
12
13
19
19
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21
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23
27
17
9
20
21
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
600
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C2CC5D806B20E83C00608880221D218008208006420100888818E0CC80E673EA4B53B94716867F615B8A90798E82C8E00000008000800000000001000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[[(2,6-dimethoxyphenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[(2,6-dimethoxyphenyl)carbonylamino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RJQXTJLFIWVMTO-TYNCELHUSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
380.104207
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H20N2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
380.4155
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
380.104207
26
3
3
0
0
0
0
0
1
4