68119063
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9.4856
7.4412
8.3954
9.1255
6.6634
10.7728
5.4103
8.5346
6.5263
8.5346
7.5263
9.4856
10.0734
7.5263
10.8824
10.8824
7.5284
9.7947
5.5859
4.8212
8.3974
3.8808
3.7051
3.1161
2.7647
2.1757
2
8.4033
9.0472
11.2469
10.518
11.384
11.2469
11.384
10.518
6.2174
9.3171
5.297
4.5123
9.0174
8.3987
7.7774
4.1793
3.225
2.6558
1.7015
1.417
0.8543
-1.4553
2.0476
-2.458
2.0512
-1.9227
-0.7731
-0.4547
0.5515
0.5453
0.5494
-0.7638
0.0453
-0.4589
0.633
-0.5425
1.5494
-1.7148
0.2113
0.8558
3.0476
0.5157
-0.4688
1.16
-0.8089
0.8199
-0.1645
1.3851
-1.2022
0.1315
-1.0441
-0.907
-0.0409
0.9975
1.1346
1.089
-3.0476
1.2533
1.3933
3.0463
3.6676
3.0489
-0.8683
1.7704
-1.4193
1.2194
-0.3754
6
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18
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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
675
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
2
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
00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000CA8C5D806B20883C00608880221D218000200006000100888018800880A603EA8953195600026B600B888071888808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R,6R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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,5R,6R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-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,5R,6R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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,5R,6R)-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-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,5R,6R)-6-carbomethoxy-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-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/C18H20N2O6S/c1-17(2)12(13(22)23)20-14(24)18(15(20)27-17,16(25)26-3)19-11(21)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,18-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NHMVWFKFCQZLGW-PNPHSEOMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
392.104207
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H20N2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
392.4262
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
392.104207
27
3
3
0
0
0
0
0
1
2