19143
1
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45
8
7
6
6
6
6
6
6
6
6
6
6
6
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
1
1
1
1
1
1
2
2
2
3
3
3
3
4
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13
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15
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16
17
17
18
18
19
20
19
45
5
8
9
4
6
11
15
5
16
21
10
22
8
23
24
9
12
13
25
26
27
28
29
14
30
31
14
17
13
34
35
32
33
18
36
37
38
39
40
41
19
42
20
43
20
44
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
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
3
4
6
11
15
3
1
4
3
5
16
21
3
1
5
2
4
10
22
3
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
22
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45
3.1608
7.4242
5.3007
4.8229
5.5596
7.0054
8.9675
7.7826
7.9688
2.9566
3.7656
9.8062
9.8585
2.852
5.0419
4.3229
3.8904
2
3.0525
2.1009
5.3404
5.5798
6.6237
7.4476
8.8386
8.1203
8.335
8.1083
7.3981
2.8543
2.3368
10.4739
9.6772
9.5639
10.4103
4.443
4.8814
5.6408
4.8599
4.0129
3.786
4.4597
1.4366
1.5979
2.6606
-3.1692
1.2392
0.721
2.6695
1.6869
-0.3237
2.0256
0.3056
2.0779
0.8791
-0.5222
1.4809
2.4795
-0.1155
-0.245
3.5355
-1.5563
-0.7146
-2.175
-1.7514
3.011
1.0672
-0.8123
-0.7582
2.632
-0.2143
0.5871
2.682
2.3201
1.4906
0.8602
2.5551
3.0724
0.9102
1.3414
-0.0845
-0.8438
-0.4054
3.8455
4.0724
3.2255
-1.8019
-0.4559
-2.1139
-3.5355
3
3
3
8
8
8
8
8
8
3
4
5
11
11
14
17
18
19
15
16
10
14
17
18
19
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
380
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A20000000000000000000000018000000000000003C6080000000160000C10000001E00000800000F2CC198043206830002008002204200000200002020000888000E088808262282911384700024C01188980790C0F00FA000010000100000D000068000240000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.193614
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H25NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.3972
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
23.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.193614
20
3
0
3
0
0
0
0
1
3