Mrv1652301121721422D          

 48 50  0  0  0  0            999 V2000
   -3.3580   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.5156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    2.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460   -0.7145    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002087

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-

> <INCHI_KEY>
VXZCUHNJXSIJIM-MEBGWEOYSA-N

> <FORMULA>
C34H33ClN6O7

> <MOLECULAR_WEIGHT>
673.12

> <EXACT_MASS>
672.2099251

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.210098380850305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide; (2Z)-but-2-enedioic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.4693188620000015

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.147341982676366

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553538901239406

> <JCHEM_PKA_STRONGEST_BASIC>
8.806088778564186

> <JCHEM_POLAR_SURFACE_AREA>
112.4

> <JCHEM_REFRACTIVITY>
157.28609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; neratinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002087

> <NAME>
Neratinib maleate

> <DRUG_DRUGBANK_ID>
DB11828

> <DRUG_NAME>
Neratinib

> <CAS_NUMBER>
915942-22-2

> <UNII>
9RM7XY23ZS

$$$$