3085218
  -OEChem-10051722083D

 39 42  0     1  0  0  0  0  0999 V2000
    0.4539    1.1865    0.0207 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.3026    1.0756    0.0801 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4716    2.3467    0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.0532    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5097   -0.1364   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.4137    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    2.2603   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.3963    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3482    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -1.6613   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.5702   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.5110   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.9575   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.4585    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -2.9589   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.6865   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -3.7398    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -3.9912    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.6904    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    2.4894    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.0718    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -1.0029    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.2987   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.6296    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    3.2735   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    2.1967   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    3.1619   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.1590   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -0.9696   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.8390   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.0983   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    1.8434   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -2.2901    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -3.1705   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.0425   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -4.5382    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -4.9862   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.8441    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    3.2959    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CN(C)CCN1C1=C(CC3=CC=CC=C23)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1

> <INCHI_KEY>
RONZAEMNMFQXRA-MRXNPFEDSA-N

> <FORMULA>
C17H19N3

> <MOLECULAR_WEIGHT>
265.36

> <EXACT_MASS>
265.157897624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.400489854496158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(15),8,10,12,16,18-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410681

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirtazepine

> <JCHEM_VEBER_RULE>
1

$$$$