60192507
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9.4651
4.269
2.5369
6.8671
3.1499
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
4.7322
3.331
3.7377
8.5991
3.5566
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
6.3301
7.7331
5.9366
3.6666
7.7331
9.136
4.9844
2.7143
2.9902
3.8088
4.123
7.3442
1.3442
2.3442
3.8442
-6.4307
3.8442
-1.6558
5.3442
-2.2436
-3.1946
2.8442
0.8442
2.3442
2.3442
1.3442
-0.1558
2.8442
-0.6558
4.3442
-2.2436
-3.1946
5.8442
-4.0036
6.8442
5.3442
-4.9172
-3.8991
7.3442
5.8442
-5.7262
-4.7081
-5.6217
6.8442
-7.3442
3.1542
0.5342
2.2366
2.9268
2.0342
0.7616
1.4519
-0.0481
-0.7384
3.3192
3.3192
4.1542
-0.7634
-0.0732
2.6542
-2.052
5.6542
7.1542
4.7242
-4.982
-3.3327
7.9642
5.5342
-6.2926
-4.6433
-7.5964
-7.9106
-7.092
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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
631
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB90000000000000000000000000000016000000034608000000000000001D000001F00180800000C3CE19E0E3FC692C80600AA0334675400820C0431B20018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0D0A10E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]tetrahydropyran-3-yl]urea
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]urea
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]urea
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl]oxan-3-yl]urea
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-3-[(2S,3R,6S)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-2-methylol-tetrahydropyran-3-yl]urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H28FN5O4/c1-33-19-8-2-16(3-9-19)22-14-30(29-28-22)13-12-20-10-11-21(23(15-31)34-20)27-24(32)26-18-6-4-17(25)5-7-18/h2-9,14,20-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t20-,21+,23+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KRKKQZQOOOXOMI-QZNHQXDQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
469.212533
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H28FN5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
469.508623
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C=C4)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
469.212533
34
3
3
0
0
0
0
0
1
3