68617
  -OEChem-10051719293D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.2742    0.9409   -2.5357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.0587   -0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.7872   -1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.1242    1.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143    1.5897    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.9883    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2278    1.6699    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.8229    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.4196   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.0837    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -2.1603    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.3415   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.4785   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.3480    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -3.0634   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.6526   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    3.1397   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.4411   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.3853    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.0092   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.2232    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.1237    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1258    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.9193    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    2.7030    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    1.1445    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.3547   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.5160    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.0391   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.8068   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.6584    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -4.0882   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.3532   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.7632   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    3.1675   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.6190   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.7246    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  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 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  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  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 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  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 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01104

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <FORMULA>
C17H17Cl2N

> <MOLECULAR_WEIGHT>
306.23

> <EXACT_MASS>
305.073804963

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972736198434289

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44285002509119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.563227918944923

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.741

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$