Mrv1718010261720142D          

 36 39  0  0  0  0            999 V2000
    6.9120    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01825

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N1C([H])([H])C([H])([H])NC([H])([H])C1([H])C1=C([H])C([H])=C([H])C([H])=C1C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

> <INCHI_KEY>
ZBILSSSEXRZGKS-UHFFFAOYSA-N

> <FORMULA>
C17H18N2

> <MOLECULAR_WEIGHT>
250.345

> <EXACT_MASS>
250.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.640625774324466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.4481497146666658

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.837799736804728

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
79.20400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01825

> <NAME>
Desmethylmianserin

> <UNII>
PI2H4ADR4C

$$$$