Mrv1909 03052117062D          

 35 38  0  0  0  0            999 V2000
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    3.5278   -3.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    0.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    2.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    1.3839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.2321    0.0000 Cl  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003163

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CN1CCN(CC1)C1=CN=C(NC2=NC3=C(C=C4N3C3(CCCCC3)CNC4=O)C=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O.2ClH/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;;/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);2*1H

> <INCHI_KEY>
BRCYOXKEDFAUSA-UHFFFAOYSA-N

> <FORMULA>
C24H32Cl2N8O

> <MOLECULAR_WEIGHT>
519.48

> <EXACT_MASS>
518.2076131

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8193312601787776

> <JCHEM_AVERAGE_POLARIZABILITY>
50.508280424140096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one dihydrochloride

> <JCHEM_LOGP>
2.736127693333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.653298850430364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.588110376225146

> <JCHEM_PKA_STRONGEST_BASIC>
7.647871298193525

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
128.51299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003163

> <NAME>
Trilaciclib dihydrochloride

> <DRUG_DRUGBANK_ID>
DB15442

> <DRUG_NAME>
Trilaciclib

> <CAS_NUMBER>
1977495-97-8

> <UNII>
4BX07W725T

$$$$