60192566
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7.9128
9.5766
10.0766
9.5928
3.5827
8.5766
4.4487
5.3147
7.993
7.0468
3.5827
7.993
7.0468
2.6691
3.4782
2
2.5
8.3037
10.0766
6.1808
6.1808
5.3147
9.2822
4.4487
10.5766
10.9426
9.2106
6.1808
7.0468
5.3147
7.0468
5.3147
6.1808
8.6055
4.1026
7.742
8.5304
2.9791
3.543
4.0982
2.1675
1.5851
1.4984
1.9336
2.6916
8.2831
7.6898
6.1808
4.9856
9.3027
9.896
10.0397
8.9006
10.8866
11.1135
11.2526
11.4796
10.6326
8.6736
9.5206
7.5837
4.7778
10.1995
4.7778
6.1808
3.8512
-0.1488
0.7172
2.7632
-0.6488
-0.1488
-2.1488
0.3512
0.6559
0.3512
-2.6488
-0.9535
-0.6488
-2.242
-3.6433
-2.9852
-3.8512
1.6065
-1.0148
0.8512
-1.1488
-0.6488
1.8127
-1.1488
-1.8808
-0.5148
-1.5148
1.8512
2.3512
2.3512
3.3512
3.3512
3.8512
0.7521
-2.9865
-1.5204
-1.2627
-1.7051
-4.2599
-3.6433
-1.8776
-2.5244
-3.3496
-4.1034
-4.4409
2.2261
1.6938
-1.7688
-2.4588
1.193
1.7253
-2.1908
-0.9779
-2.4178
-1.5708
-1.0517
-0.2048
0.0221
-1.8248
-2.0517
2.0412
2.0412
2.8911
3.6612
4.4712
5
8
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6
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
712
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B30004010000000000000000000000001E20000003C400000000000005801C000001E0450480001AC28E1DE06328092C81202A80325725440C280202702240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H32BrN3O3S/c1-25(2,3)33(32)29-15-17-14-20(24(31)27-19-9-4-5-10-19)28-23(22(17)21(29)11-12-30)16-7-6-8-18(26)13-16/h6-8,13-14,19,21,30H,4-5,9-12,15H2,1-3H3,(H,27,31)/t21-,33-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OXGACFFOLTUNRH-VTLMBFNKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
533.134775
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H32BrN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
534.50888
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
533.134775
33
2
2
0
0
0
0
0
1
2