Mrv1909 10032015372D          

 46 47  0  0  0  0            999 V2000
   -4.4170    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    2.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -2.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -2.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383   -0.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  2  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003049

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C1=C(F)C=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3C=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26FN7O2.C4H4O4.2H2O/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;5-3(6)1-2-4(7)8;;/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1-;;

> <INCHI_KEY>
QITOONQVTOGMOJ-IUJXYRIYSA-N

> <FORMULA>
C30H34FN7O8

> <MOLECULAR_WEIGHT>
639.641

> <EXACT_MASS>
639.245289246

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6428485118911963

> <JCHEM_AVERAGE_POLARIZABILITY>
52.13048694353089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide dihydrate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.821284762666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.016029091171264

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.595923961462013

> <JCHEM_PKA_STRONGEST_BASIC>
7.24851031177104

> <JCHEM_POLAR_SURFACE_AREA>
98.41

> <JCHEM_REFRACTIVITY>
138.95369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003049

> <NAME>
Abivertinib maleate

> <DRUG_DRUGBANK_ID>
DB15327

> <DRUG_NAME>
Abivertinib

> <CAS_NUMBER>
1822357-78-7

> <UNII>
Y50131AMFJ

$$$$