54644177
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4.269
2.5369
6.8671
6.001
5.135
6.001
6.001
6.81
6.501
5.135
5.135
6.001
4.269
6.001
5.135
3.403
6.001
6.001
5.192
5.501
6.8671
4.9132
6.8671
7.7331
5.32
3.9187
7.7331
8.5991
8.5991
4.7322
3.331
3.7377
6.001
5.672
4.5981
6.6116
6.2131
3.732
6.2131
6.6116
4.5244
4.923
3.8015
3.0044
4.5981
6.6116
6.2131
2
4.6024
5.4641
7.7331
5.9366
3.6666
7.7331
9.136
9.136
4.9844
2.7143
3.3732
6.621
6.001
5.381
0.0352
1.0352
2.5352
6.0352
2.5352
-2.9648
4.0352
-3.5526
-4.5036
1.5352
-0.4648
1.0352
1.0352
0.0352
-1.4648
1.5352
-1.9648
3.0352
-3.5526
-4.5036
4.5352
-5.3126
5.5352
4.0352
-6.2262
-5.2081
6.0352
4.5352
5.5352
-7.0352
-6.0171
-6.9307
7.0352
1.8452
-0.7748
0.9275
1.6178
0.7252
-0.5474
0.1429
-1.3571
-2.0474
2.0102
2.0102
2.8452
-2.0724
-1.3822
1.3452
-3.361
4.3452
3.4152
-6.291
-4.6417
6.6552
4.2252
5.8452
-7.6016
-5.9523
-7.4323
7.0352
7.6552
7.0352
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
605
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07BB80000000000000000000000000000016000000034608000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B20018D8A03F7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00000000000010000000000000002000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]tetrahydropyran-3-yl]-3-(2-methoxyphenyl)urea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1,2,3-triazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(2-methoxyphenyl)-3-[(2S,3R,6S)-2-methylol-6-[2-(4-phenyltriazol-1-yl)ethyl]tetrahydropyran-3-yl]urea
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C24H29N5O4/c1-32-22-10-6-5-9-19(22)25-24(31)26-20-12-11-18(33-23(20)16-30)13-14-29-15-21(27-28-29)17-7-3-2-4-8-17/h2-10,15,18,20,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t18-,20+,23+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
NDVPIYMUFIVVFZ-JXHRLWIKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
451.221954
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C24H29N5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
451.51816
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=CC=C1NC(=O)NC2CCC(OC2CO)CCN3C=C(N=N3)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
451.221954
33
3
3
0
0
0
0
0
1
3