Mrv1909 12152018162D          

 34 38  0  0  0  0            999 V2000
    5.6358    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
  9 16  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16232

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=NN(C)C2=C1C(C)(C)CC1=C2N=C(NC2=CC=C(C=C2)N2CCN(C)CC2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

> <INCHI_KEY>
RXZMYLDMFYNEIM-UHFFFAOYSA-N

> <FORMULA>
C25H32N8O

> <MOLECULAR_WEIGHT>
460.586

> <EXACT_MASS>
460.269907682

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9010267730407792

> <JCHEM_AVERAGE_POLARIZABILITY>
52.87459607360945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.1148973380000013

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.083643995138251

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.959561321660072

> <JCHEM_PKA_STRONGEST_BASIC>
7.958806271050329

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
146.08529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Milciclib Maleate

> <SYNONYMS>
Milciclib

$$$$