Mrv1652301021820212D
19 20 0 0 0 0 999 V2000
-0.4908 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 3.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
2 5 2 0 0 0 0
9 2 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
4 10 2 0 0 0 0
14 4 1 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
12 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0240238
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CCC(C1=CC=CC=C1)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
> <INCHI_KEY>
CINROOONPHQHPO-UHFFFAOYSA-N
> <FORMULA>
C18H23N
> <MOLECULAR_WEIGHT>
253.389
> <EXACT_MASS>
253.183049745
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
31.244185347825358
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dimethyl[3-(4-methylphenyl)-3-phenylpropyl]amine
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
4.582116911333333
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.646124322851849
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
83.64150000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pragman
> <JCHEM_VEBER_RULE>
1
$$$$