Mrv1909 05201914292D          

 29 33  0  0  0  0            999 V2000
    3.6069    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    1.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5225   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8855   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -2.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -3.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.9121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  7 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14823

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC2=NN=C([C@H]3CC[C@@H](CC3)OC3=NC=CC=C3)N2C2=CC=C(Cl)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-

> <INCHI_KEY>
GMPZPHGHNDMRKL-RZDIXWSQSA-N

> <FORMULA>
C22H24ClN5O

> <MOLECULAR_WEIGHT>
409.92

> <EXACT_MASS>
409.1669381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95176148024174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-8-methyl-3-[(1r,4r)-4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.706578986999999

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.843278434879647

> <JCHEM_POLAR_SURFACE_AREA>
56.07

> <JCHEM_REFRACTIVITY>
125.1806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14823

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Balovaptan

> <SYNONYMS>
Balovaptan

$$$$