2910
1
2
3
4
5
6
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10
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28
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32
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40
17
16
16
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
8
8
9
9
9
10
10
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11
11
11
12
12
12
13
13
13
13
14
14
15
15
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21
21
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22
23
24
4
5
8
20
6
7
10
23
16
35
16
19
36
39
40
12
14
16
25
15
17
26
14
15
18
27
28
29
30
31
32
18
33
34
20
21
22
24
37
23
38
24
1
2
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
2
11
12
14
16
25
3
1
12
11
15
17
26
3
1
13
14
15
18
27
3
1
16
8
9
11
32
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
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40
10.8189
7.2888
10.8189
6.7888
7.7888
10.3155
11.3222
6.4227
7.2888
11.683
5.5567
3.6248
2.7588
5.2979
2.5849
6.4227
2.866
2
8.1548
8.1548
9.0487
9.0487
9.9548
9.9548
5.4758
4.0336
3.1921
5.8906
5.0948
2.9534
1.9837
6.9597
3.0653
1.4129
5.8858
7.2888
9.0416
9.0416
12.2211
11.6806
0.9989
-1.0253
-1.0494
-1.8913
-1.8913
-1.9135
-0.1853
-0.5253
0.9747
-1.5528
0.9747
0.4571
0.9571
1.9406
2.1728
0.4747
-1.3749
-0.8749
0.4747
-0.5253
1.0094
-1.0599
-0.5461
0.4955
0.36
-0.0091
0.5136
2.1225
2.5264
2.6713
2.3245
0.1647
-1.962
-1.0742
-0.8353
1.5947
1.6293
-1.6799
-1.2448
-2.1728
3
3
3
3
8
8
8
8
8
8
11
12
13
16
19
19
20
21
22
23
14
15
15
9
20
21
22
24
23
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
758
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07338006400000000000000000000000001820000003C4080000000000000B10000001C06104000000D0AC1502431C182C00002800024424070C2001021070008889C086688882022C19391842008609002C8C8271080000E8006000042000180000C000084000301000008000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BOCUKUHCLICSIY-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.027076
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H16ClN3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.87754
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
135
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
389.027076
24
4
0
4
0
0
0
0
1
1