60190036
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7.2626
8.2626
6.2626
6.3966
8.9946
2.411
12.3094
7.2626
8.1286
5.4503
9.8606
11.8094
7.2626
6.5555
7.9697
8.1286
6.3966
6.3966
7.2626
5.4503
4.8667
7.2626
7.2626
8.9946
5.043
3.8353
8.1286
4.014
3.406
10.7267
11.6402
10.8312
2
11.8481
10.0881
8.4081
8.4081
6.1171
6.1171
8.3406
8.7392
7.7995
5.2577
7.8732
7.4746
6.652
7.0505
5.4128
3.4771
7.8186
8.6655
8.4386
3.7635
9.8606
6.3966
1.4348
1.7452
2.5652
11.2417
11.977
12.4546
10.5029
9.6273
9.6732
-2.5171
-2.5171
-2.5171
3.3971
2.8971
-0.2365
2.2335
-1.5171
1.3971
1.7018
1.3971
3.0995
-0.1029
-0.81
-0.81
0.3971
0.3971
1.3971
1.8971
0.0924
0.8971
2.8971
-3.5171
1.8971
-0.8596
0.8057
-4.0171
-0.9749
-0.1366
1.8971
1.4904
2.8916
-1.1481
0.5122
3.5608
-1.2484
-0.3716
-0.3716
-1.2484
-0.1855
0.5048
2.2071
2.2912
2.7894
3.4797
-3.4094
-4.0997
-1.3573
1.3117
-4.554
-4.3271
-3.4802
-1.542
0.7771
4.0171
-0.8932
-1.7133
-1.4029
0.3833
-0.0942
0.6411
4.0215
3.9756
3.1
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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
909
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB800400000000000000000000000580162C000003C400000000000005801FC00001E04144800000E2CE5DE06B3C6F3D99602A903A4725670C28820253220289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1S)-N-(3,5-dimethylisoxazol-4-yl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-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-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxyspiro[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-(3,5-dimethyl-1,2-oxazol-4-yl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-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-(3,5-dimethylisoxazol-4-yl)-1'-esyl-7-methoxy-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/C23H29N5O6S/c1-5-35(31,32)27-10-23(11-27)12-28(22(30)25-20-13(2)26-34-14(20)3)18(9-29)21-19(23)16-7-6-15(33-4)8-17(16)24-21/h6-8,18,24,29H,5,9-12H2,1-4H3,(H,25,30)/t18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DXDVJROCPRKFRC-GOSISDBHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
503.183855
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H29N5O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
503.57126
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCS(=O)(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
503.183855
35
1
1
0
0
0
0
0
1
2