9614919
  -OEChem-10051720433D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.6223   -1.3606   -2.3582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -0.7419    0.2334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    3.8968    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.0384   -0.9906 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2497    2.7030   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.2952   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7054   -1.9466    0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2086    0.4784   -0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5576   -0.6062    0.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1786   -2.0007    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.2017    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.2848    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.6431    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.2024   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    1.8584    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.9463   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.3751    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -0.9819   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.4107    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.7142    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    4.8195   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.1034   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -2.9625   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    0.4178   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -0.3530    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -2.6668    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -2.4665   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.8088    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    0.5305    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.6600    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -1.4658    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -1.0493   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.4992   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.2081   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    2.1196    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.1550   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.1368    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.1991    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    5.7530    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    4.4279   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.0253   -1.4797 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  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\C=N\OC)[C@H](C2)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1

> <INCHI_KEY>
NRLIFEGHTNUYFL-QJDHNRDASA-N

> <FORMULA>
C16H20Cl2N2O

> <MOLECULAR_WEIGHT>
327.25

> <EXACT_MASS>
326.0952687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.517011007718025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-{[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methylidene}(methoxy)amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.8022558553333337

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.451293226122338

> <JCHEM_POLAR_SURFACE_AREA>
24.83

> <JCHEM_REFRACTIVITY>
86.72919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brasofensine

> <JCHEM_VEBER_RULE>
1

$$$$