54753271
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13.3967
2
2
6.3981
10.7263
6.3981
7.2622
5.492
5.492
8.1301
4.5981
4.5981
8.9942
9.8622
3.732
3.732
11.6356
12.3006
10.8255
11.7965
2.866
2.866
11.9499
12.1965
13.2799
12.9292
13.5942
11.6029
13.1903
2
2
12.0029
13.5903
12.9966
7.0089
6.6071
6.8618
7.6589
5.0874
5.8856
5.8856
5.0874
8.5305
7.7334
8.5939
9.3909
10.2625
9.4655
3.732
3.732
10.3624
11.5376
13.6921
13.1241
14.2013
10.9867
13.5584
1.38
2
2.62
2.62
2
1.38
11.6348
14.2064
-3.9528
0.9528
2.9528
1.432
0.9153
2.4736
0.9286
0.9181
2.9874
1.4253
1.4528
2.4528
0.9219
1.4186
0.9528
2.9528
1.3169
0.57
-0.0738
-0.2868
1.4528
2.4528
2.2662
-1.2033
0.7725
2.4686
1.7218
-2.008
-1.3151
-0.0472
3.9528
-2.9245
-2.2316
-3.0363
2.3675
3.0573
0.4552
0.4521
0.4483
0.4391
3.4664
3.4572
1.8987
1.9018
0.4485
0.4455
1.892
1.8951
0.3328
3.5728
-0.4861
2.7293
0.3094
3.0572
1.8473
-1.9387
-0.8162
-0.0472
-0.6672
-0.0472
3.9528
4.5728
3.9528
-3.4234
-2.3009
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
627
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1F400001F00000000000C0CC19E0E3EC6F30C1400A0033467440082882031222008D8203EEC980D26E2C4B19B84302A64C011CAE807B0D0F20EA0000100001240004000020000248000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(4-fluorophenyl)-1-indolyl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C29H31FN2O2/c1-33-28-17-22-13-16-31(19-23(22)18-29(28)34-2)14-5-6-15-32-20-26(21-9-11-24(30)12-10-21)25-7-3-4-8-27(25)32/h3-4,7-12,17-18,20H,5-6,13-16,19H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SAUWBVJOXSKPQX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
458.236956
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H31FN2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
458.567043
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(C=C2CN(CCC2=C1)CCCCN3C=C(C4=CC=CC=C43)C5=CC=C(C=C5)F)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=C(C=C2CN(CCC2=C1)CCCCN3C=C(C4=CC=CC=C43)C5=CC=C(C=C5)F)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
26.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
458.236956
34
0
0
0
0
0
0
0
1
1