Mrv1909 03242123082D          

 26 27  0  0  0  0            999 V2000
   -3.0969   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -0.1372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8040    0.0000 O   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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003169

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N7O.H2O4S/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9;1-5(2,3)4/h1-6,21H,(H2,14,16,19)(H2,15,17,20);(H2,1,2,3,4)

> <INCHI_KEY>
SOYPPDFOEBVLDG-UHFFFAOYSA-N

> <FORMULA>
C13H13N7O5S

> <MOLECULAR_WEIGHT>
379.35

> <EXACT_MASS>
379.069887721

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <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; sulfuric acid

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003169

> <NAME>
Avotaciclib sulfate

> <DRUG_DRUGBANK_ID>
DB16652

> <DRUG_NAME>
Avotaciclib

> <CAS_NUMBER>
1983984-04-8

> <UNII>
0M760UF9EV

$$$$