60194033
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8.9946
8.9946
6.3966
2.411
7.2626
8.1286
5.4503
7.2626
6.5555
7.9697
8.1286
6.3966
7.2626
6.3966
9.8606
5.4503
8.9946
10.3607
10.8607
7.2626
4.8667
7.2626
5.043
5.1397
8.1286
3.8353
4.014
3.406
8.1286
8.9946
8.9946
9.8606
9.8606
2
8.4081
8.4081
6.1171
6.1171
8.3406
8.7392
7.7995
10.0211
9.8857
10.8356
11.4433
10.9683
6.652
7.0505
7.8732
7.4746
5.4128
5.729
4.9471
4.5504
3.4771
3.7635
6.3966
7.5917
8.9946
10.3976
10.3976
1.4348
1.7452
2.5652
-4.7671
3.6471
4.1471
0.5135
-0.7671
2.1471
2.4518
0.6471
-0.06
-0.06
1.1471
1.1471
2.6471
2.1471
2.1471
0.8424
2.6471
1.2811
2.1471
-1.7671
1.6471
3.6471
-0.1096
3.4024
-2.2671
1.5556
-0.2249
0.6134
-3.2671
-1.7671
-3.7671
-2.2671
-3.2671
-0.3981
-0.4984
0.3784
0.3784
-0.4984
0.5645
1.2548
2.9571
2.746
0.8826
0.8826
1.935
2.7577
-1.6594
-2.3497
3.5394
4.2297
-0.6073
3.595
3.9917
3.2098
2.0617
-0.792
4.7671
-3.5771
-1.1471
-1.9571
-3.5771
-0.1432
-0.9633
-0.6529
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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
772
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31000000000000000000000018005801600000003C608000000000005801F400001F00000800000F2CE19E0E32C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopropyl-[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopropyl-[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopropyl-[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopropyl-[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclopropyl-[(1R)-1'-(3-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,3'-azetidine]-2-yl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H30FN3O3/c1-29-22-11-20(34-2)8-9-21(22)24-25(29)23(13-32)31(26(33)18-6-7-18)16-27(24)14-30(15-27)12-17-4-3-5-19(28)10-17/h3-5,8-11,18,23,32H,6-7,12-16H2,1-2H3/t23-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WFMRPXWGVXUTEN-QHCPKHFHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
463.22712
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H30FN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
463.543803
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)CC5=CC(=CC=C5)F)C(=O)C6CC6)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC(=CC=C5)F)C(=O)C6CC6)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
57.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
463.22712
34
1
1
0
0
0
0
0
1
1