70447901
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9.2365
4.7153
9.1854
8.2854
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
9.1514
4.8994
3.9329
5.1602
3.2273
3.6721
2.2608
2.7056
2
8.7981
6.7041
10.9977
10.2688
11.1349
10.9977
11.1349
10.2688
6.7332
9.4614
9.6884
8.8414
4.4619
3.389
4.1096
1.8233
2.544
1.4008
0.3843
3.879
-3.879
1.0752
-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
1.5752
1.2397
0.9828
2.2051
1.6914
0.0175
1.4346
-0.2394
0.4692
-1.6722
-0.1573
-0.3386
-1.5141
-1.377
-0.5109
0.5275
0.6646
1.3865
1.0383
1.8852
2.1122
1.679
2.29
-0.4219
1.8739
-0.8379
0.3099
3
6
5
3
8
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8
8
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4
20
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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
695
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3830400000000000000000000000580160000000300000000580000000010000001E04100000000D28C1D806320883C00408880221D218000200006000100888818800880A603EA8953195200026F601B8880798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-1-oxo-2-phenylethyl)amino]-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-5-methoxy-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;(2S,6R)-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-7-keto-5-methoxy-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/C18H20N2O7S.2Na/c1-17(2)12(16(25)26)20-14(22)11(18(20,27-3)28-17)19-13(21)10(15(23)24)9-7-5-4-6-8-9;;/h4-8,10-12H,1-3H3,(H,19,21)(H,23,24)(H,25,26);;/q;2*+1/p-2/t10?,11-,12+,18?;;/m1../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QYIYKQGZEXQJJF-YRLSOKKLSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.06301
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18N2Na2O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.389259
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(=O)C(C2(S1)OC)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@@H](N2C(=O)[C@H](C2(S1)OC)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
164
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.06301
30
4
2
2
0
0
0
0
3
4