60192638
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11.2474
8.9282
7.1962
2.866
9.7942
8.0622
6.3301
9.7942
10.8025
10.8025
8.9282
11.5082
11.5082
8.9282
8.0622
11.2474
12.4746
7.1962
11.953
13.1803
12.9195
15.0364
14.878
16.0244
16.4766
15.768
13.6251
5.4641
14.3308
4.5981
5.4641
3.732
4.5981
3.732
2
10.0125
11.3756
10.5635
8.5297
9.3267
11.8648
12.0695
7.8501
7.4516
10.6482
12.6363
11.6849
11.7913
13.7795
6.3301
15.2292
16.6037
15.8652
14.2794
14.6546
16.8658
16.9973
15.4293
16.2491
4.5981
6.001
4.5981
3.1951
1.69
1.4631
2.31
3.9687
3.7906
-0.2094
1.2906
2.2906
1.2906
1.2906
1.2906
1.2865
2.2948
0.7906
0.5779
3.0033
2.7906
2.2906
-0.3875
0.8348
0.7906
-1.096
0.1262
-0.8392
-2.9649
-3.9522
-2.8104
-3.7024
-4.408
-1.5477
0.7906
-2.2563
1.2906
-0.2094
0.7906
-0.7094
-0.2094
0.7906
0.4692
1.5232
2.8669
0.3157
0.3157
2.4962
3.2665
2.8732
2.183
-0.5467
1.4333
4.408
-1.6946
0.2854
1.9106
-2.3756
-2.5894
-2.2112
-3.7905
-4.5306
-4.185
-3.3658
-4.9273
-4.7992
1.9106
-0.5194
-1.3294
-0.5194
1.3276
0.4806
0.2537
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
836
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B38000000000000000000000000005801800000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-2-keto-N-(3-methoxyphenyl)-8-methylol-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H31N3O4/c1-35-23-8-4-7-22(15-23)29-28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-3-6-19/h4,7-8,11-15,19,24-25,27,32H,2-3,5-6,16-18H2,1H3,(H,29,34)/t24-,25+,27+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RLHXDXLNIWYSLV-ZWEKWIFMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
473.231456
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H31N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
473.56344
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5CCCC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5CCCC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
82.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
473.231456
35
3
3
0
0
0
0
0
1
4