70561350
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9.2365
4.7153
9.1854
6.5715
8.8764
10.5236
5.3442
4.4545
6.1266
8.2854
6.5715
8.2854
9.8242
9.2365
7.2771
7.2771
10.6333
10.6333
9.5455
5.605
4.8994
3.9329
5.1602
3.2273
3.6721
2.2608
2.7056
2
8.1542
8.7981
6.7041
10.9977
11.1349
10.2688
11.1349
10.9977
10.2688
6.7332
4.4619
3.389
4.1096
1.8233
2.544
1.4008
0.3843
3.879
-3.879
-1.6374
-2.928
-2.3927
-0.4343
2.9136
2.4619
-0.9247
0.788
0.0753
-0.4247
-1.2338
0.0794
-0.9289
0.163
-1.0125
-2.1848
0.5311
1.2397
0.9828
2.2051
1.6914
0.0175
1.4346
-0.2394
0.4692
0.9151
-1.6722
-0.1573
-0.3386
0.5275
-1.5141
-1.377
-0.5109
0.6646
1.3865
1.679
2.29
-0.4219
1.8739
-0.8379
0.3099
5
3
3
3
8
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8
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8
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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
634
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3830400000000000000000000000580160000000300000000580000000010000001E04100000000D28C5D804B20883C00008880221D218000200006000100888818800880A603EA8953194200026F601B8880798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(5S)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(5S)-6-[(2-carboxylato-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(5S)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(5S)-3,3-dimethyl-6-[(3-oxidanidyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(5S)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10?,11?,14-;;/m0../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RTYJTGSCYUUYAL-XHYYNDITSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
422.052446
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H16N2Na2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
422.363279
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2[C@@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
155
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
422.052446
28
4
1
3
0
0
0
0
3
4