3539483
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13
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2
2.923
6.2211
4.5942
4.4131
2.6443
4.5981
2.866
6.4021
4.232
4.5411
7.5777
3.732
7.3967
4.8198
5.8144
5.9954
7.9844
3.732
5.0009
3.232
3.732
8.979
2.866
4.5981
9.5668
2.866
4.5981
3.732
8.1655
9.16
3.5996
3.1929
7.2258
7.9539
4.9907
4.2626
6.597
5.9522
9.2312
5.135
10.1834
2.3291
5.135
7.9133
9.5244
2.998
3.6429
3.7593
2.9407
2.6265
-1.751
-0.1632
0.5788
4.233
2.5104
1.5968
-5.251
-5.251
2.3013
0.7878
-0.1632
3.9194
-4.751
2.1968
1.5968
1.4923
3.2149
3.0058
-0.751
3.3194
0.7878
-1.751
2.9013
-2.251
-2.251
3.7103
-3.251
-3.251
-3.751
4.7284
4.6238
4.3375
5.251
1.6008
1.925
2.1928
1.8686
3.3649
3.8334
2.3349
-1.941
3.6455
-3.561
-3.561
5.2948
5.1254
4.1875
3.719
5.5032
5.8174
4.9988
8
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2
2
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
789
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8000400000000000000000000000001000000003C400000000000000001C000001E020C0000000C0AE19E263EC893185400A90335F75F009280203107203AD820B86E9A0A66E2C1B3B99F300864CE01D8E80790D0210E08000000020100001000000004020000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[[2-[5-(2-chloro-4-nitro-phenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetyl]-(2-pyridylmethyl)amino]acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[2-[5-(2-chloro-4-nitrophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-1-oxoethyl]-(2-pyridinylmethyl)amino]acetic acid ethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[[2-[5-(2-chloro-4-nitrophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetyl]-(pyridin-2-ylmethyl)amino]acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
ethyl 2-[2-[5-(2-chloranyl-4-nitro-phenyl)-2-oxidanylidene-1,3,4-oxadiazol-3-yl]ethanoyl-(pyridin-2-ylmethyl)amino]ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[[2-[5-(2-chloro-4-nitro-phenyl)-2-keto-1,3,4-oxadiazol-3-yl]acetyl]-(2-pyridylmethyl)amino]acetic acid ethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H18ClN5O7/c1-2-32-18(28)12-24(10-13-5-3-4-8-22-13)17(27)11-25-20(29)33-19(23-25)15-7-6-14(26(30)31)9-16(15)21/h3-9H,2,10-12H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CVDPNZZMHXOMNM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
475.089476
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H18ClN5O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
475.83922
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)CN(CC1=CC=CC=N1)C(=O)CN2C(=O)OC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)CN(CC1=CC=CC=N1)C(=O)CN2C(=O)OC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
147
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
475.089476
33
0
0
0
0
0
0
0
1
1