Mrv1718010261720082D          

 40 43  0  0  1  0            999 V2000
    6.5448    2.2164    0.0000 H   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
    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
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   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
    3.0604    1.3373    0.0000 C   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
    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
    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 O   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
    1.9049   -0.5145    0.0000 H   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
    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   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -2.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -2.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -1.8429    0.0000 H   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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01733

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])[C@@]1([H])N(C3=C(C([H])=C([H])C(O)=C3[H])C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c1-19-8-9-20-17-11-15(21)7-6-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m0/s1

> <INCHI_KEY>
IXAPYQICIDTITB-SFHVURJKSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.7490165994013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-18-ol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.527632330333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.872654562692539

> <JCHEM_PKA_STRONGEST_BASIC>
6.8175834122351455

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
86.47959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-18-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01733

> <NAME>
(R)-mianserin, 8-hydroxy

$$$$