9947999
  -OEChem-10051722443D

 34 36  0     1  0  0  0  0  0999 V2000
    3.4385   -0.3817    2.5653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   -0.4019    0.0600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.5453    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8006   -0.7672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7176    2.1099   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    2.3724   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    1.2767    0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3109   -0.3481   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.1232    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.4955   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -1.6585   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -1.2329    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    0.2258    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.4897   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -2.7377   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -2.5264    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.0541    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.2102   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -0.0618   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.9843   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    2.0865    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.9460   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    3.3545    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    2.4183   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    1.3731    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.8545   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.0952    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    2.4904    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.5201   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.2222    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.6992   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -3.7411   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.3651    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.2081   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1

> <INCHI_KEY>
SRPXSILJHWNFMK-MEDUHNTESA-N

> <FORMULA>
C16H15Cl2N

> <MOLECULAR_WEIGHT>
292.2

> <EXACT_MASS>
291.0581549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.284283835955144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.7167195799999995

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.516408326112767

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
80.96640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$