56642849
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3.135
9.9692
5.715
2.269
4.001
6.9422
7.8319
8.016
9.2432
5.4777
4.001
5.715
7.1263
8.7138
10.3433
4.001
5.0093
5.0093
3.135
2.269
2.269
3.135
6.6814
1.403
7.3871
0.5369
8.3535
9.1294
9.7123
7.5711
8.2768
4.2194
4.7703
1.6584
2.0569
5.5533
1.403
0
0.5369
2.269
9.0957
7.0098
7.2145
10.9554
10.1223
8.4535
6.0146
4.9408
5.417
4.9214
7.6297
8.917
8.917
6.4266
3.0786
0.4393
1.6615
11.5386
6.917
5.2043
3.7872
5.9423
6.6637
5.917
5.9129
6.9212
7.417
5.917
6.917
8.417
5.4612
7.417
4.7526
6.917
5.0094
4.3785
5.8879
2.1133
1.4047
5.0955
5.3408
6.0247
5.3344
4.6058
8.037
7.227
6.297
9.537
3.7594
2.3764
1.6061
6.5655
7.243
0
11.8486
11.8486
8
8
8
8
6
5
8
2
2
14
14
16
17
27
28
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32
12
28
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
861
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBC00600000000000000000000000580160000000200000000000100000018000001E04140800000C28E5D606A19913D81208AC0325F27C0200F0A9610A39080895F820588B649820C421141000001602B191200000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(carboxymethoxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-oxoethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloximino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9+;/t10-,14-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HPRLWADTNARROR-AAUIGXPGSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
471.051855
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H17N5O8S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
471.46488
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O.O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O.O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
239
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
471.051855
31
2
2
0
1
1
0
0
2
14