7573
  -OEChem-07031817563D

 35 36  0     0  0  0  0  0  0999 V2000
    3.8451    0.3405    0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.2481   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -0.8661   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.5631    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.0251    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -0.5876   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    1.0198    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.7430    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.3801   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    1.9684    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.1546   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.3813   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    0.7430   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.8416    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -0.1153   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.7000    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -1.3369    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -1.1359   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    1.0098    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -2.9289    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -1.7892    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.2663    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    0.2397   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -1.4684   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -0.3102    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    2.4944    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -1.3083   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.8869    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.8997   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    2.2314   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    1.6917   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -1.1410    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.1673   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -2.6489    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -2.0047    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3

> <INCHI_KEY>
OUBMGJOQLXMSNT-UHFFFAOYSA-N

> <FORMULA>
C15H18N2

> <MOLECULAR_WEIGHT>
226.323

> <EXACT_MASS>
226.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.885128183116507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-phenyl-N4-(propan-2-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.6593326979999996

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.416684718615284

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
73.90540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IPPD

> <JCHEM_VEBER_RULE>
1

$$$$