Mrv1572004191603092D
19 21 0 0 0 0 999 V2000
4.6438 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 4.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 4.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3694 3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 0.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 2.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
14 7 2 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
15 13 1 0 0 0 0
16 10 2 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 1 1 0 0 0 0
18 11 1 0 0 0 0
18 13 1 0 0 0 0
19 12 1 0 0 0 0
19 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255504
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1CCOC(C2=CC=CC=C2)C2=CC=CC=C2C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
> <INCHI_KEY>
RGPDEAGGEXEMMM-UHFFFAOYSA-N
> <FORMULA>
C17H19NO
> <MOLECULAR_WEIGHT>
253.345
> <EXACT_MASS>
253.146664236
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.08903845432679
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
3.403134563333334
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
7.7238577555862
> <JCHEM_POLAR_SURFACE_AREA>
12.47
> <JCHEM_REFRACTIVITY>
78.48160000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nefopam
> <JCHEM_VEBER_RULE>
1
$$$$