70447902
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9.2365
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
10.2688
11.1349
10.9977
10.9977
11.1349
10.2688
6.7332
9.4614
9.6884
8.8414
4.2996
9.0679
3.389
4.1096
1.8233
2.544
4.6162
1.4008
0.387
1.078
-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
1.578
1.2424
0.9856
2.2078
1.6941
0.0202
1.4373
-0.2367
0.4719
-1.6694
-0.1546
-1.5114
-1.3742
-0.5082
-0.3358
0.5302
0.6674
1.3892
1.041
1.888
2.1149
1.8447
-3.5149
2.2927
-0.4191
1.8766
-0.8352
3.5149
0.3127
3
6
5
3
8
8
8
8
8
8
11
13
14
21
22
22
24
25
26
27
2
18
10
41
24
25
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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
706
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000D28C1D806320883C00608880221D218000200006000100888818800880A603EA8953195600026F601B8880798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-5-methoxy-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,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-5-methoxy-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,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-5-methoxy-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,6R)-5-methoxy-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-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,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-5-methoxy-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/C18H20N2O7S/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)/t10?,11-,12+,18?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XTELEKORUUBGAA-IBBOYCKISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
408.099122
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H20N2O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
408.4256
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
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
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
159
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
408.099122
28
4
2
2
0
0
0
0
1
4