Mrv1909 03242123152D          

 28 31  0  0  0  0            999 V2000
    3.5724    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -4.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 19 28  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16656

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C\C=C\CCOC2=CC(=CC=C2)C2=CC=NC(NC3=CC=CC(C1)=C3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+

> <INCHI_KEY>
VXBAJLGYBMTJCY-NSCUHMNNSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.472

> <EXACT_MASS>
372.195011409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6956864309892435

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27471281958191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16E)-14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(24),2,4,6(27),8,10,12(26),16,21(25),22-decaene

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.629600377333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.208255188583898

> <JCHEM_PKA_STRONGEST_BASIC>
7.358895853415557

> <JCHEM_POLAR_SURFACE_AREA>
50.28

> <JCHEM_REFRACTIVITY>
114.02920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16656

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zotiraciclib

> <SALTS>
Zotiraciclib citrate

$$$$