60190973
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255
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9.5153
7.1962
5.4641
2.866
8.0622
6.3301
4.5981
8.0622
9.0705
9.0705
7.1962
9.7761
9.7761
7.1962
6.3301
10.7426
9.5153
5.4641
11.4482
10.221
11.1874
3.732
11.8931
2.866
3.732
12.5987
2
2.866
13.3044
2
14.2708
13.0436
2
8.2805
9.6435
8.8314
6.7976
7.5947
10.1328
10.3375
6.1181
5.7196
10.9043
8.9161
9.9528
12.0474
10.0593
4.5981
4.269
1.4631
2.866
13.7419
1.4631
14.4301
14.87
14.1116
12.445
12.8819
13.6421
2.31
1.4631
1.69
3.7298
3.5517
-0.4483
2.0517
2.0517
1.0517
1.0517
1.0517
1.0476
2.0559
0.5517
0.339
2.7644
2.5517
2.0517
0.5959
-0.6264
0.5517
-0.1127
-1.3349
-1.0781
0.5517
-1.7866
1.0517
-0.4483
-2.4952
0.5517
-0.9483
-3.2038
-0.4483
-2.9469
-4.1691
2.5517
0.2303
1.2843
2.628
0.0768
0.0768
2.2573
3.0276
2.6344
1.9441
1.1944
-0.7856
4.1691
0.0466
-1.9334
1.6717
-0.7583
0.8617
-1.5683
-3.6431
-0.7583
-3.5461
-2.7877
-2.3477
-4.0075
-4.7677
-4.3308
3.0887
2.8617
2.0148
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
779
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
00000371E07B38000000000000000000000000005800000000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008F6C888E7622C4B1BB9570286CD613D8E827B0D0E20EC0000000000010008000000000002000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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,7S,8R)-2-keto-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HGEDECRDPWELMS-HWBMXIPRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
447.215806
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H29N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
447.52616
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C#CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC=CC=C4OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC
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
447.215806
33
3
3
0
0
0
0
0
1
4