Mrv1909 03242123072D          

 24 23  0  0  0  0            999 V2000
   -2.4337   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.0267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.9554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.8482    0.0000 Cl  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
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003168

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.NC1=NC=CC(=N1)C1=NC(=C(O)C=C1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N7O.3ClH/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9;;;/h1-6,21H,(H2,14,16,19)(H2,15,17,20);3*1H

> <INCHI_KEY>
YUNYDIDVURXULR-UHFFFAOYSA-N

> <FORMULA>
C13H14Cl3N7O

> <MOLECULAR_WEIGHT>
390.65

> <EXACT_MASS>
389.0325412

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16578344811339304

> <JCHEM_AVERAGE_POLARIZABILITY>
28.170946744747035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol trihydrochloride

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.1425595099999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.04644844933682

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.693911470858648

> <JCHEM_PKA_STRONGEST_BASIC>
3.672712326564779

> <JCHEM_POLAR_SURFACE_AREA>
136.72

> <JCHEM_REFRACTIVITY>
77.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003168

> <NAME>
Avotaciclib trihydrochloride

> <DRUG_DRUGBANK_ID>
DB16652

> <DRUG_NAME>
Avotaciclib

> <CAS_NUMBER>
1983984-01-5

> <UNII>
8O91L56L8V

$$$$