70679352
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2.3145
3.1235
2.6235
3.9325
2.6235
2.2225
2
3.6235
4.0245
4.247
3.1235
3.6235
4.2113
3.8045
5.2058
4.3923
5.7936
5.3868
1.6025
2.0846
1.6134
1.4414
2.3545
4.1821
3.4855
4.5092
4.8514
3.1879
5.458
4.1402
6.4102
5.7513
-0.4272
1.1606
3.3512
-0.4272
-1.3782
1.5945
2.5694
3.3512
1.5945
2.5694
0.1606
-1.3782
-2.1873
-3.1008
-2.0827
-3.9098
-2.8918
-3.8053
1.5945
0.99
3.0541
2.3004
3.9098
3.6202
3.9557
1.2079
2.7074
-3.1656
-1.5163
-4.4762
-2.827
-4.3069
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
5
13
13
14
15
16
17
5
11
11
12
12
14
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18
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
291
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C073800040000000000000000000000000016000000030000000040000000001C000001C04104000000C00C11B04311087C81000A4022266640082D0092002A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thiadiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H14N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-6,9,14H,7-8,10H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZRYMVCQKGAFSDT-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.093917
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H14N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.34206
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
69.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.093917
18
0
0
0
0
0
0
0
1
1