53299662
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35
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255
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7.8287
9.1113
9.7775
8.2968
9.2742
6.426
6.426
9.7833
10.7774
9.5792
11.1876
10.4471
8.1962
7.3321
7.3321
5.5321
5.5321
3.8
4.666
3.8
4.666
2.9061
2.9061
2
2
9.185
11.3663
10.6461
8.9888
9.3292
11.554
11.7234
10.0846
10.9094
10.3944
4.666
4.666
2.9132
2.9132
1.4643
1.4643
-1.7065
0.3032
1.0489
1.7013
1.913
0.7169
-1.3524
-0.4374
-0.329
-1.4163
-1.241
-1.913
0.7064
0.2031
-0.8386
0.1822
-0.8178
0.1822
0.6822
-0.8178
-1.3178
0.7169
-1.3524
0.2031
-0.8386
-0.6002
-0.1352
0.2769
-1.227
-1.9837
-1.7412
-0.9289
-2.416
-2.3261
0.9865
1.3022
-1.9378
1.3369
-1.9724
0.5151
-1.1506
8
8
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8
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8
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
906
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BA000000000000000000000000000000182000000204080000000000000800000001E00180000000C28C18004010002020000AA03257254008000002000001C2800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)-3-benzo[g]quinoxalinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-cyclopentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C18H16N6O/c25-18-16(17-21-22-23-24(17)13-7-3-4-8-13)19-14-9-11-5-1-2-6-12(11)10-15(14)20-18/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,21,23)/b17-16+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
DTFOWJUAEDMXTR-WUKNDPDISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.138559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H16N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.35924
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC(C1)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
81.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
332.138559
25
0
0
0
1
1
0
0
1
6