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9.93
10.796
5
6.5
6.5949
7.9887
8.1979
5
9.064
3.5
7.3319
8.1979
7
6.5
7.3319
8.1979
9.064
9.064
5.5
7
10.796
4
5.5
9.93
3.5
10.796
3.5
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6.5
9.064
9.064
9.064
9.93
9.064
11.6899
9.93
2.5
5.0415
2.5
4
11.6899
4.0068
5
4
9.064
2
9.93
8.1979
5.5
9.93
8.1979
12.596
5.5693
12.596
5.0484
4
5.5
3.5
5
5.9882
6.795
9.6009
9.6009
5.19
7.62
7.661
4.38
6.81
8.527
11.6828
4.38
9.93
2.19
5.3453
2.19
11.6828
3.6907
8.527
8.527
1.38
10.4669
7.661
10.4669
7.661
2.88
13.1317
6.1893
13.1317
5.3564
3.69
6.12
2.88
5.31
4.1083
8.6083
-8.6268
-4.2967
0.9412
0.1365
4.1083
-3.4307
8.6083
-7.7608
1.6083
1.1083
0.0334
-0.8326
2.6083
3.1083
1.6083
2.6083
-0.8326
-1.6986
10.6083
-10.3589
-2.5647
10.1083
-9.4929
11.6083
-11.2249
-1.6986
-2.5647
5.6083
4.6083
7.6083
9.1083
10.6083
10.0736
12.1083
-9.4929
-10.3428
-11.2249
-8.6268
12.1429
-12.1349
-5.1627
-6.8948
11.6083
-10.3589
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-4.2967
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10.5875
-11.2409
11.6291
-12.1429
-5.1627
-6.0288
-6.0288
-6.8948
1.0691
2.9183
1.2983
2.9183
-0.2957
-1.6986
4.4183
-1.6986
-3.1016
10.2983
9.4537
-3.4307
12.7283
-8.9559
-9.8024
-11.7619
12.7629
-12.6682
8.9183
11.9183
-10.3589
5.7983
5.7983
7.4183
7.4183
-7.7608
10.2754
-11.2385
11.9412
-12.6811
-4.6258
-6.0288
-6.0288
-7.4317
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1450
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB8000000000000000000000000000001600000003060C1830000000058C1F400001E00100000000C08819F0031D0F6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71889C09E88008200041000201001040008200040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[[4-[6-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[[4-[6-[[[4-[[1-naphthalenyl(oxo)methyl]amino]phenyl]-oxomethyl]amino]-1H-benzimidazol-2-yl]anilino]-oxomethyl]phenyl]-1-naphthalenecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[[4-[6-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[[4-[6-[[4-(naphthalen-1-ylcarbonylamino)phenyl]carbonylamino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-[[4-[6-[[4-(1-naphthoylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]-1-naphthamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C49H34N6O4/c56-46(33-17-23-36(24-18-33)51-48(58)41-13-5-9-30-7-1-3-11-39(30)41)50-35-21-15-32(16-22-35)45-54-43-28-27-38(29-44(43)55-45)53-47(57)34-19-25-37(26-20-34)52-49(59)42-14-6-10-31-8-2-4-12-40(31)42/h1-29H,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H,54,55)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LCQSIPGMILQWBX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
770.264154
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C49H34N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
770.83206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
770.264154
59
0
0
0
0
0
0
0
1
182