Mrv0541 07091309052D
23 24 0 0 0 0 999 V2000
6.7322 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 4 1 0 0 0 0
8 4 2 0 0 0 0
10 5 1 0 0 0 0
11 9 2 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
14 7 3 0 0 0 0
15 8 1 0 0 0 0
18 10 2 0 0 0 0
18 11 1 0 0 0 0
19 12 2 0 0 0 0
19 16 1 0 0 0 0
20 13 2 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 14 1 0 0 0 0
21 17 1 0 0 0 0
22 3 1 0 0 0 0
22 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060890
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C\C=C\C#CC(C)(C)CO)CC1=CC=CC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+
> <INCHI_KEY>
GPEJUKJZTGFNKY-XBXARRHUSA-N
> <FORMULA>
C21H25NO
> <MOLECULAR_WEIGHT>
307.4293
> <EXACT_MASS>
307.193614427
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
36.55677429146043
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-ol
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
4.246711876999999
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.145563242865748
> <JCHEM_PKA_STRONGEST_BASIC>
8.941442242579678
> <JCHEM_POLAR_SURFACE_AREA>
23.47
> <JCHEM_REFRACTIVITY>
99.84989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$