Mrv0541 07091309092D          

 19 22  0  0  0  0            999 V2000
    0.6014   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00262

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN2C(CN1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2

> <INCHI_KEY>
FGLAMNFOHWVQOH-UHFFFAOYSA-N

> <FORMULA>
C16H17N3

> <MOLECULAR_WEIGHT>
251.3263

> <EXACT_MASS>
251.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9901757743945185

> <JCHEM_AVERAGE_POLARIZABILITY>
27.9743959098779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.8249348176666658

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.753308894813268

> <JCHEM_POLAR_SURFACE_AREA>
28.160000000000004

> <JCHEM_REFRACTIVITY>
77.3606

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00262

> <NAME>
N-desmethylmirtazapine

> <UNII>
U20K575142

$$$$