53383347
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8.0622
4.5981
4.4936
6.3301
7.1962
6.3301
2
8.0622
6.3301
7.1962
5.4641
7.1962
8.9282
7.5622
8.5622
5.4641
7.1962
5.4641
4.5981
5.4641
8.0901
8.0901
4.5981
3.732
4.5981
8.9962
8.9962
3.732
3.6845
3.0154
3.5154
2.866
6.8671
6.6592
8.6182
9.0991
8.8722
8.0252
7.0252
7.2522
8.0991
9.4651
9.2382
4.5981
6.001
8.0829
8.0829
3.1951
4.5981
9.5319
9.5319
3.5556
2.3988
3.2632
-0.6682
0.3318
3.3263
0.3318
-2.1682
2.3318
-3.1682
-2.6682
-0.6682
-1.1682
-1.1682
0.8318
-3.1682
-3.5342
-1.8022
0.8318
1.8318
1.8318
-0.6682
-2.1682
0.2971
2.3665
2.3318
-1.1682
-2.6682
0.811
1.8526
-2.1682
1.9251
2.6682
3.5342
-2.6682
-0.3582
-2.4782
-3.7051
-2.1122
-1.2652
-1.4922
-3.2242
-4.0712
-3.8442
-3.4782
-2.6313
-0.0482
-2.4782
-0.3228
2.9864
-0.8582
-3.2882
0.4989
2.1647
1.3186
2.6034
4.1006
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
800
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07BB00000000000000000000000000000012000000030608000000000000081D000001E00100000000CACE1980632C483C00440B807AD72D404A20800252200088801AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E40000000000000208000000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C25H22N4O3/c1-25(2,3)28-23(30)22(17-12-10-16(15-26)11-13-17)29-19-8-5-4-7-18(19)27-21(24(29)31)20-9-6-14-32-20/h4-14,22H,1-3H3,(H,28,30)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
WVDGEVCIHZGGCG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
426.169191
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C25H22N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
426.46718
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CO4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
98.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
426.169191
32
1
0
1
0
0
0
0
1
2