Mrv1652310201623102D          

 27 29  0  0  0  0            999 V2000
   -1.8411   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -4.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -4.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -5.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -6.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -7.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -7.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -8.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -2.3982    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  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
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12008

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(OCCCN)=C1C1=CC(NC2=CN=C(C=N2)C#N)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)

> <INCHI_KEY>
DOTGPNHGTYJDEP-UHFFFAOYSA-N

> <FORMULA>
C18H19N7O2

> <MOLECULAR_WEIGHT>
365.397

> <EXACT_MASS>
365.16002288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99306509349654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.7312583524060664

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.86690923871916

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.023891559453492

> <JCHEM_PKA_STRONGEST_BASIC>
9.84899842240981

> <JCHEM_POLAR_SURFACE_AREA>
134.76

> <JCHEM_REFRACTIVITY>
100.64969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12008

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prexasertib

> <SYNONYMS>
Prexasertib

> <SALTS>
Prexasertib dihydrochloride; Prexasertib mesylate monohydrate

$$$$