6249
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36
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7
9
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27
1
1
18
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35
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5
255
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9.2365
6.5715
8.8764
10.5236
5.3442
8.2854
6.5715
5.1602
8.2854
9.8242
9.2365
7.2771
7.2771
10.6333
10.6333
9.5455
5.605
4.8994
3.9329
3.2273
3.6721
2.2608
2.7056
2
8.1542
8.7981
6.7041
10.2688
11.1349
10.9977
10.9977
11.1349
10.2688
6.7332
4.4619
9.0679
4.7227
5.7594
3.389
4.1096
1.8233
2.544
1.4008
0.8209
-1.2008
-2.4913
-1.9561
0.0024
-0.4881
1.2246
2.6417
0.5119
0.0119
-0.7971
0.516
-0.4923
0.5997
-0.5759
-1.7482
0.9677
1.6763
1.4195
2.128
0.4541
1.8712
0.1972
0.9058
1.3517
-1.2356
0.2793
-1.0775
-0.9403
-0.0743
0.0981
0.9641
1.1012
1.8231
2.1156
-3.081
3.081
2.8009
2.7266
0.0148
2.3105
-0.4013
0.7466
6
6
5
5
8
8
8
8
8
8
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12
18
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23
25
16
7
8
20
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24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
562
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C28C5D804B20883C00208880221D218008200006000100888818804880A603AA09531946000649600B888071888808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]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-[[(2R)-2-amino-1-oxo-2-phenylethyl]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-[[(2R)-2-amino-2-phenylacetyl]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-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-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-[[(2R)-2-amino-2-phenyl-acetyl]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/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AVKUERGKIZMTKX-NJBDSQKTSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.109627
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H19N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.40476
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)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)[C@@H](C3=CC=CC=C3)N)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.109627
24
4
4
0
0
0
0
0
1
4