65650
  -OEChem-05201910443D

 37 39  0     0  0  0  0  0  0999 V2000
    1.7171   -0.5214    0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.9642    0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.4812    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -0.4619    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.7595   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -0.2526    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    0.9278   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.5409   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.5829   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.6055   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.5832   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.8074   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -0.6620    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.8484   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    1.7696    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -0.6842    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.7288    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.5042    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -1.3862   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4003    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.3308    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6536   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.6957   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.1748    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.1186    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.1156   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.8604   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    1.7673    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.4101   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.3560   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    1.5591   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.7398   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -2.8169    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.7382   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -1.6299    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    2.6537    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    0.4732    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15038

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJJDYOLPMGIWND-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C(OC1CCNCC1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2

> <INCHI_KEY>
MJJDYOLPMGIWND-UHFFFAOYSA-N

> <FORMULA>
C16H19NO

> <MOLECULAR_WEIGHT>
241.334

> <EXACT_MASS>
241.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.321464683076464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(naphthalen-2-yl)methoxy]piperidine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.482257498666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02430383180404

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
74.2317

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$