4123877
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13.425
11.5426
7.1962
8.0622
8.0622
4.5981
9.7942
9.7942
10.6603
12.4603
8.9282
10.6603
11.5542
12.4603
11.5542
8.9282
9.7942
13.3244
8.0622
8.9282
10.6603
8.0622
14.2395
8.9282
10.6603
14.9057
14.4024
9.7942
6.3301
5.4641
3.732
3.732
2.866
2.866
2
2
9.2573
12.9978
8.9282
11.9478
11.1496
12.6693
13.0711
9.7942
8.3913
11.1972
8.0622
7.5252
14.3707
11.1972
15.5226
14.6524
9.7942
5.9316
6.7287
5.8626
5.0656
8.0622
4.269
2.866
2.866
1.4631
1.4631
3.2137
-0.84
0.6946
-0.8054
-2.8054
0.1946
2.1946
0.1946
0.6946
1.7154
0.6946
1.6946
2.2293
0.6738
0.16
1.6946
-0.8054
2.2188
0.1946
-1.3054
-1.3054
2.1946
1.8156
-2.3054
-2.3054
2.5613
3.4254
-2.8054
0.1946
0.6946
0.6946
1.6946
0.1946
2.1946
0.6946
1.6946
-0.1154
1.4065
0.0746
2.7083
2.6991
0.0901
0.7799
2.8146
-0.9954
-0.9954
2.8146
1.8846
1.2096
-2.6154
2.4988
3.9927
-3.4254
-0.2803
-0.2803
1.1696
1.1696
-3.4254
2.0046
-0.4254
2.8146
0.3846
2.0046
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
866
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A3800400000000000000000000000000120000000306081000000000000B1D000001E04100800000D0CA5D802B00F82C006088C02A4D24800030880202A104888190608C80D263AA6B11A867820A6D011AAB94798CFF0AE80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-phenoxyethyl 4-(3-hydroxyphenyl)-2-methylene-5-oxo-7-(2-thienyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(3-hydroxyphenyl)-2-methylene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylic acid 2-phenoxyethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-phenoxyethyl 4-(3-hydroxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-phenoxyethyl 4-(3-hydroxyphenyl)-2-methylidene-5-oxidanylidene-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(3-hydroxyphenyl)-5-keto-2-methylene-7-(2-thienyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylic acid 2-phenoxyethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C29H27NO5S/c1-18-26(29(33)35-13-12-34-22-9-3-2-4-10-22)27(19-7-5-8-21(31)15-19)28-23(30-18)16-20(17-24(28)32)25-11-6-14-36-25/h2-11,14-15,20,26-27,30-31H,1,12-13,16-17H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AHRRDEGFQIGMPI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.160994
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H27NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.59338
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C=C1C(C(C2=C(N1)CC(CC2=O)C3=CC=CS3)C4=CC(=CC=C4)O)C(=O)OCCOC5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C=C1C(C(C2=C(N1)CC(CC2=O)C3=CC=CS3)C4=CC(=CC=C4)O)C(=O)OCCOC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.160994
36
3
0
3
0
0
0
0
1
576