92093
  -OEChem-07031818043D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.8617   -0.7770   -0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.2319    0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.2184   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.2353   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    1.5763   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -0.1864    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.6187    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517    1.1857    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.8890   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.8761    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.0195   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.9889    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.1327   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -1.1174    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.2907    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.6821   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.0355    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.2500   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.9676    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.5748   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.3050   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.2529   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    0.4172   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    2.3441   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.8650    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -0.9514    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.4276   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    2.6352    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    0.9675    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.9250    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    1.1654    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -1.3927    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -2.5641    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    0.7609   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -2.7597    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.5447   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -2.1799    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -1.7111   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3652    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -0.0556   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.9980    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    2.3002   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14196

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCC(CC1)NC1=CC=C(NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2

> <INCHI_KEY>
ZRMMVODKVLXCBB-UHFFFAOYSA-N

> <FORMULA>
C18H22N2

> <MOLECULAR_WEIGHT>
266.388

> <EXACT_MASS>
266.178298716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.788057499299416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-cyclohexyl-N4-phenylbenzene-1,4-diamine

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.685220250333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.422124855176001

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
85.75220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-cyclohexyl-N4-phenylbenzene-1,4-diamine

> <JCHEM_VEBER_RULE>
1

$$$$