60194065
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6.3966
8.9946
6.3966
2.411
7.2626
8.1286
5.4503
7.2626
6.5555
7.9697
8.1286
6.3966
6.3966
7.2626
5.4503
7.2626
8.1286
10.7267
8.9946
4.8667
9.8606
11.7267
11.2267
8.3874
9.0945
7.2626
9.3534
5.043
5.1397
3.8353
4.014
3.406
2
6.1171
6.1171
8.4081
8.4081
8.3406
8.7392
7.7995
8.2095
10.2883
9.4621
10.2592
11.7016
10.7517
11.8343
12.3093
7.7886
8.5479
9.6934
8.9341
7.8732
7.4746
9.5138
9.9522
5.4128
5.729
4.9471
4.5504
3.4771
3.7635
6.3966
1.4348
1.7452
2.5652
-3.0341
2.8801
3.3801
-0.2535
-1.5341
1.3801
1.6848
-0.1199
-0.827
-0.827
0.3801
0.3801
1.3801
1.8801
0.0753
-2.5341
-3.0341
1.8801
1.8801
0.8801
1.3801
1.8801
2.7461
-4.0001
-2.7753
2.8801
-3.7412
-0.8766
2.6353
0.7886
-0.9919
-0.1537
-1.1651
-0.3886
-1.2654
-1.2654
-0.3886
-0.2025
0.4877
2.1901
-2.4194
2.3185
0.9051
0.9051
3.1446
3.1446
1.2695
2.0921
-4.1605
-4.5989
-2.6149
-2.1764
2.7724
3.4627
-4.3401
-3.5808
-1.3743
2.8279
3.2246
2.4427
1.2947
-1.5591
4.0001
-0.9103
-1.7303
-1.42
8
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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
790
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000000000000000000000018007881600000003C400000000000005801F000001E00000800000F2CE19E0632C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4F19B94702866C619D8E80798D0F30FA0000002000200004000000400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1R)-1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1R)-1'-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1R)-1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropylethanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1R)-1'-cyclobutylcarbonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(1R)-1'-(cyclobutanecarbonyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H33N3O4/c1-27-20-11-18(33-2)8-9-19(20)23-24(27)21(12-30)29(22(31)10-16-6-7-16)15-26(23)13-28(14-26)25(32)17-4-3-5-17/h8-9,11,16-17,21,30H,3-7,10,12-15H2,1-2H3/t21-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PKWHZNRMBNKZKL-NRFANRHFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.247107
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H33N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.55792
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)C5CCC5)C(=O)CC6CC6)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)C(=O)C5CCC5)C(=O)CC6CC6)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
75
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.247107
33
1
1
0
0
0
0
0
1
1