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5.3863739967346
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11.52874660492
11.52874660492
2.587785243988
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3.6543233394623
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2.7407779693603
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2.0716471672058
5.3863739967346
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6.2523994445801
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8.8504753112793
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10.58252620697
10.58252620697
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5.7523994445801
5.164614200592
4.1700925827026
5.5713510513306
3.582307100296
4.9835658073425
3.989043712616
2
3.8079950809479
4.1742992401123
4.1697950363159
3.6146025657654
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0
Compound
Canonicalized
5
2007.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
831
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BB8000000000000000000000000000001E244000030600000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-piperonyl-amino]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H32N6O6/c1-17(27(35)28-20-6-4-5-7-20)32(14-18-8-10-22-24(12-18)39-16-38-22)25(34)15-33-30-26(29-31-33)19-9-11-21(36-2)23(13-19)37-3/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,28,35)/t17-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PUCYXRNMYVIXAR-KRWDZBQOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
536.238333
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H32N6O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
536.57958
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC(=C(C=C5)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H](C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC(=C(C=C5)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
130
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
536.238333
39
1
1
0
0
0
0
0
1
2