498002
1
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42
8
7
7
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6
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6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
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15
15
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18
19
19
20
20
21
21
22
14
4
12
17
4
14
16
5
6
8
10
13
7
9
23
11
15
24
9
25
26
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28
14
29
30
12
31
32
33
34
18
35
16
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20
18
36
37
38
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40
22
41
42
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
4
2
3
5
6
3
1
5
4
8
10
13
3
1
6
4
7
9
23
1
1
7
6
11
15
24
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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42
6.6357
3.1472
4.995
4.0711
4.1517
4.4371
4.0711
3.5065
3.6284
5.1185
3.1472
2.7646
3.353
5.6386
4.995
5.3777
2.3349
2.4385
5.6163
6.4082
6.65
7.0486
5.0882
4.0711
3.1492
2.9282
3.013
3.4059
5.678
4.9117
2.5325
3.0663
2.2727
2.2727
3.4245
1.7384
2.0664
1.9381
5.3724
6.6388
7.0256
7.663
-1.1201
-0.4393
-0.4393
-0.822
-1.8128
0.4846
1.7912
-1.0641
-0.0834
-2.044
1.4085
0.4846
-2.4112
-1.1969
1.4085
0.4846
-1.019
-2.0116
2.2445
0.3327
2.1165
1.1542
1.0311
2.6412
-1.5708
-0.8406
-0.1587
0.4953
-2.3111
-2.6285
1.4894
2.0232
0.1072
0.862
-3.027
-1.188
-0.4602
-2.3776
2.8146
-0.2428
2.6099
1.0709
3
3
5
6
8
8
8
8
8
8
4
5
6
7
15
15
16
19
20
21
2
8
23
24
16
19
20
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
586
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F08C1980431C083000000880225525000820000210200088801086488882032C09191842008688502C8C8271C88C08F80000000000200000000000000040001000001000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H20N2O/c22-17-12-18-8-3-10-20-11-7-13-14-4-1-2-5-16(14)21(17)19(18,20)15(13)6-9-18/h1-5,8,13,15H,6-7,9-12H2/t13-,15+,18?,19?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QIGPQWKGPHTVIF-YYQHOWSJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
292.157563
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H20N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
292.3749
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC23CC(=O)N4C25C1C(CCN5CC=C3)C6=CC=CC=C64
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC23CC(=O)N4C25[C@H]1[C@@H](CCN5CC=C3)C6=CC=CC=C64
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
23.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
292.157563
22
4
2
2
0
0
0
0
1
2