67927889
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4.666
8.1923
3.8
4.666
9.0641
4.609
2.991
3.8
4.3
3.3
4.666
5.5321
5.5321
3.8
5.5321
3.8
6.426
2.9061
11.6602
7.3321
10.7961
6.426
2.9061
9.9282
7.3321
12.5282
2
8.1962
11.6564
2
13.3923
2.4246
2.681
4.919
5.1754
3.1894
3.588
3.3648
2.6936
4.9065
4.2352
5.203
5.8421
6.069
5.2221
6.4188
2.9132
12.196
10.3995
11.1965
6.4188
2.9132
10.3249
9.5278
7.8678
12.1315
12.9285
1.4643
12.2764
11.654
11.0364
1.4643
9.0665
13.7043
13.928
13.0802
-3.0021
0.0221
1.4979
-1.0021
-1.4746
2.0857
2.0857
0.4979
3.0368
3.0368
-0.0021
0.4979
-1.5021
-1.5021
-2.5021
-2.5021
-0.9674
-0.9674
-0.9646
-1.4813
-1.4679
-3.0368
-3.0368
-0.9713
-2.5229
-1.4612
-1.4813
-0.9779
0.0354
-2.5229
-0.9579
2.3379
1.5488
1.5488
2.3379
0.6056
-0.0847
3.6534
3.1657
3.1657
3.6534
-0.3121
-0.039
0.8079
1.0348
-0.3475
-0.3475
-0.6525
-1.9444
-1.9413
-3.6567
-3.6567
-0.4948
-0.4979
-2.835
-1.9377
-1.9346
-1.1692
0.0378
0.6554
0.033
-2.835
-2.0946
-1.4936
-0.6458
-0.4222
5
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
581
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[(3R)-3-methylpentyl]-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[(3R)-3-methylpentyl]-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[(3R)-3-methylpentyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[(3R)-3-methylpentyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[(3R)-3-methylpentyl]-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H35N3OS/c1-4-19(2)13-14-27-26(30)21-11-12-25-23(17-21)29(20(3)18-28-15-7-8-16-28)22-9-5-6-10-24(22)31-25/h5-6,9-12,17,19-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30)/t19-,20-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UHEQJLURPBISIS-WOJBJXKFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.250084
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H35N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.6406
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[C@@H](C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.250084
31
2
2
0
0
0
0
0
1
2