60186985
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255
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7.4355
13.4977
8.4355
6.4355
6.5695
9.1675
2.584
5.7034
7.4355
8.3015
5.6232
10.0336
7.4355
6.7284
8.1426
8.3015
6.5695
6.5695
7.4355
5.6232
5.0396
7.4355
9.1675
5.2159
7.4355
4.0082
4.1869
3.579
6.5695
8.3015
10.8996
6.5695
8.3015
7.4355
11.7656
10.8996
2
12.6316
11.7656
12.6316
5.7034
8.581
8.581
6.29
6.29
8.5136
8.9121
7.9724
5.4306
8.0461
7.6475
5.5857
3.6501
3.9364
10.0336
6.5695
6.0325
8.8384
8.8384
7.4355
11.7656
10.3627
2.5033
1.6379
1.4967
11.7656
13.1686
5.0834
5.7034
6.3234
-1.2671
2.6471
-1.2671
-1.2671
4.6471
4.1471
1.0135
-4.2671
-0.2671
2.6471
2.9518
2.6471
1.1471
0.44
0.44
1.6471
1.6471
2.6471
3.1471
1.3424
2.1471
4.1471
3.1471
0.3904
-2.2671
2.0556
0.2751
1.1134
-2.7671
-2.7671
3.1471
-3.7671
-3.7671
-4.2671
2.6471
4.1471
1.8253
3.1471
4.6471
4.1471
-5.2671
0.0016
0.8784
0.8784
0.0016
1.0645
1.7548
3.4571
3.5412
4.0394
4.7297
-0.1073
2.5617
-0.292
2.0271
5.2671
-2.4571
-2.4571
-4.0771
-4.8871
2.0271
4.4571
2.1874
2.3286
1.4632
5.2671
4.4571
-5.2671
-5.8871
-5.2671
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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
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB9004000000000000000000000005801600000003C60C100000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122200899383E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000006000200004000000C00040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3-fluorophenyl)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-1-methylol-spiro[3,9-dihydro-1H-$b-carboline-4,3'-azetidine]-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C29H29FN4O6S/c1-39-20-7-4-8-22(12-20)41(37,38)33-15-29(16-33)17-34(28(36)31-19-6-3-5-18(30)11-19)25(14-35)27-26(29)23-10-9-21(40-2)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YPZZOOIJRFFAAZ-RUZDIDTESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
580.179184
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H29FN4O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
580.627163
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
580.179184
41
1
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0
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