126280
  -OEChem-10112213183D

 34 36  0     1  0  0  0  0  0999 V2000
   -3.0081    0.6536   -2.5936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -0.1072   -0.5132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.1359   -0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    0.1033    1.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9537    1.3360   -0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1327    1.4449    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.8382    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.1450   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.0558    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -2.2248    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.8324   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3372   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.2707    1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -2.9189   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -2.2276   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    3.5574   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.2917   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.3161    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -0.0351   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.1500    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    2.3106    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.5705    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    1.6352   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.8767    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -2.7634    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.3054   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    0.5846   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.4928    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -4.0047   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -2.7837   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    4.1303   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    3.8333    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    3.8710   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.5726    2.0075 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  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 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>
DB17032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H]1C[C@H](C2=CC=CC=C12)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1

> <INCHI_KEY>
SVFXPTLYMIXFRX-XJKSGUPXSA-N

> <FORMULA>
C16H15Cl2N

> <MOLECULAR_WEIGHT>
292.2

> <EXACT_MASS>
291.0581549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968180501880083

> <JCHEM_AVERAGE_POLARIZABILITY>
30.860095173605632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.704731308666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.495922568147918

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
81.14000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$