60191442
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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
16.0029
12.9195
16.7787
16.3632
17.6185
17.3617
15.0364
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
15.589
16.3394
17.1679
16.4614
15.7646
17.9742
17.3305
17.8989
18.1978
6.3301
14.5278
15.2973
4.5981
6.001
4.5981
3.1951
1.69
1.4631
2.31
3.4342
3.2561
-0.7439
0.7561
1.7561
0.7561
0.7561
0.7561
0.7519
1.7602
0.2561
0.0434
2.4688
2.2561
1.7561
-0.922
0.3002
0.2561
-1.6306
-0.4083
-3.2426
-1.3737
-3.8735
-2.3097
-3.3306
-2.3641
-3.4994
-2.0823
0.2561
-2.7908
0.7561
-0.7439
0.2561
-1.2439
-0.7439
0.2561
-0.0654
0.9886
2.3323
-0.2189
-0.2189
1.9616
2.732
2.3387
1.6484
-1.0812
0.8988
3.8735
-2.2291
-0.2491
-2.781
-4.311
-4.3561
-1.6976
-2.148
-2.2684
-1.7449
-3.8836
-3.1096
1.3761
-3.854
-4.0618
1.3761
-1.0539
-1.8639
-1.0539
0.793
-0.0539
-0.2808
5
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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
851
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000000000000000000000000005801800000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)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-(3-cyclopentylprop-1-ynyl)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-(3-cyclopentylprop-1-ynyl)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-(3-cyclopentylprop-1-ynyl)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-(3-cyclopentylprop-1-ynyl)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/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GTCWMVFGOIOCEG-ZRRKCSAHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
487.247107
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H33N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
487.59002
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#CCC5CCCC5
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#CCC5CCCC5
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
487.247107
36
3
3
0
0
0
0
0
1
4