30966
  -OEChem-10061700203D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.3381   -1.7305    0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -1.1493    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -0.2478   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -0.8158   -0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0577    1.2229   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.7566   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.9040   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -1.3675   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.7225    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.1844   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.4871   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.5346    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -1.4710    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    3.5273   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -0.9533   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    2.8776    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.9371    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    3.8739    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -1.6782    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -1.1336    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -2.1901   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.3139   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.2134   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -0.5946   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -1.9182   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -0.2235   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.3058   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380   -1.9447    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -1.6283   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -2.2715    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -0.7094    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -2.2551    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    1.9313   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    0.0630   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.7998    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.6782    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    4.3034   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -0.7544   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    3.1480    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -2.4977    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    4.9195    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.0408    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13361

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3

> <INCHI_KEY>
NSHMKXVHJBBKTN-UHFFFAOYSA-N

> <FORMULA>
C18H23N

> <MOLECULAR_WEIGHT>
253.389

> <EXACT_MASS>
253.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.557187738135468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4,4-diphenylbutan-2-yl)dimethylamine

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.4852705466666665

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.908176036415766

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.01910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,4-diphenylbutan-2-yl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$