Mrv1909 12152018142D          

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    4.9279   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424   -2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3569   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7858   -6.3146    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  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB16185

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=C(C=C(NC(=O)C3=CC(C#CC4=CC5=C(NN=C5)N=C4)=C(C)C=C3)C=C2)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

> <INCHI_KEY>
TZKBVRDEOITLRB-UHFFFAOYSA-N

> <FORMULA>
C29H27F3N6O

> <MOLECULAR_WEIGHT>
532.571

> <EXACT_MASS>
532.219844002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7814304844099901

> <JCHEM_AVERAGE_POLARIZABILITY>
55.30963252505427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.838837695666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.380133782748814

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.080679032590883

> <JCHEM_PKA_STRONGEST_BASIC>
7.573741161319915

> <JCHEM_POLAR_SURFACE_AREA>
77.14999999999999

> <JCHEM_REFRACTIVITY>
142.84659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16185

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HQP1351

> <SYNONYMS>
Hqp-1351 free base; Hqp1351 free base; Olverembatinib

$$$$