Mrv1909 10062017312D          

 42 45  0  0  0  0            999 V2000
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   -3.1701    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3302    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    2.8735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3038    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    2.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -0.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -2.3526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    2.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9261    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -2.3378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003051

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O4S.2ClH/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34;;/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36);2*1H

> <INCHI_KEY>
DHYPGRVMIOATAE-UHFFFAOYSA-N

> <FORMULA>
C29H34Cl2N6O4S

> <MOLECULAR_WEIGHT>
633.59

> <EXACT_MASS>
632.1739302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23717643312867756

> <JCHEM_AVERAGE_POLARIZABILITY>
63.573522390960264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-4-yl}phenyl)urea dihydrochloride

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.991889382727637

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.7772664124699

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.280835228762134

> <JCHEM_PKA_STRONGEST_BASIC>
6.606077596918857

> <JCHEM_POLAR_SURFACE_AREA>
106.16

> <JCHEM_REFRACTIVITY>
168.2389

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003051

> <NAME>
Quizartinib dihydrochloride

> <DRUG_DRUGBANK_ID>
DB12874

> <DRUG_NAME>
Quizartinib

> <CAS_NUMBER>
1132827-21-4

> <UNII>
WK7Q6ZIZ10

$$$$