70679362
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8.2788
8.7788
10.5109
6.1808
9.2788
11.3769
7.0468
14.9455
15.7546
3.4782
2.6691
8.7788
9.6448
7.9128
9.6448
7.9128
10.5109
8.7788
7.0468
12.2429
13.109
12.2429
6.1808
14.841
13.975
13.975
13.109
3.5827
6.1808
5.3147
4.4487
16.4237
15.9237
2.5
2
5.3147
4.4487
9.6448
7.3759
10.1818
8.7788
11.3769
7.5837
13.109
11.706
14.321
14.5119
13.109
4.1026
15.8835
14.4848
16.4901
15.7321
16.8385
16.9253
6.7177
5.3147
1.5851
1.4984
1.9336
2.6916
2.5402
3.9389
5.3147
3.9118
2.616
3.4826
2.75
0.25
2.616
1.25
-1.25
4.2445
2.8433
-4.2445
-2.8433
1.75
1.25
1.25
0.25
0.25
1.75
-0.25
-0.25
1.75
1.25
2.75
-1.75
3.25
2.75
1.75
3.25
-3.25
-2.75
-1.25
-2.75
3.5864
4.4524
-4.4524
-3.5864
-3.25
-1.75
1.87
1.56
-0.06
-0.87
0.63
-1.56
0.63
3.06
3.5877
1.44
3.87
-3.5877
2.2368
4.6594
4.7046
5.0421
3.1257
3.9508
-3.06
-0.63
-3.1257
-3.9508
-4.7046
-5.0421
-2.2368
-4.6594
-3.87
-1.44
3
3
8
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1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
962
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB80000000000000000000000162C580162C0000030608000000000000001D000001E00140400000D0CC1980431C082D060008902255253008200002102002888810864C888643EC0D1919430086AF402C8C9871080000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N1',N4'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N1',N4'-bis[4-(2-imidazolidinyl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-N',4-N'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N1',N4'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N,N'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H27N7O4/c34-24(31-19-6-1-16(2-7-19)22-27-11-12-28-22)18-5-10-21(26(15-18)33-36-37(26)33)25(35)32-20-8-3-17(4-9-20)23-29-13-14-30-23/h1-10,15,21-23,27-30H,11-14H2,(H-,31,32,34,35)/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
APNQEXGGYQAWGT-UHFFFAOYSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
502.220277
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H28N7O4+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
502.54502
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3C=CC(=CC34N5[O+]4O5)C(=O)NC6=CC=C(C=C6)C7NCCN7
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3C=CC(=CC34N5[O+]4O5)C(=O)NC6=CC=C(C=C6)C7NCCN7
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
502.220277
37
2
0
2
0
0
0
0
1
10