Mrv1909 03242123162D          

 41 43  0  0  0  0            999 V2000
    0.5870   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    0.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    1.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -3.1414    0.0000 O   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  0  0  0  0
  9  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  2 28  1  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003170

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b3-2+;

> <INCHI_KEY>
NWYDRHSNEATNRI-SQQVDAMQSA-N

> <FORMULA>
C29H32N4O8

> <MOLECULAR_WEIGHT>
564.595

> <EXACT_MASS>
564.222014006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6956864309892435

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98952057479577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <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>
114.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <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>
DBSALT003170

> <NAME>
Zotiraciclib citrate

> <DRUG_DRUGBANK_ID>
DB16656

> <DRUG_NAME>
Zotiraciclib

> <CAS_NUMBER>
1204918-73-9

> <UNII>
3VF50SU4RZ

$$$$