Mrv0541 07191314062D          
 
 34 37  0  0  1  0            999 V2000
   11.0134  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134  -11.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663  -11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   -9.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885   -9.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663  -12.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6524  -11.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3635  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0745  -11.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8274  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -14.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -12.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6524  -14.0813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -14.9597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3635  -10.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5449  -11.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2762  -11.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0128  -11.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900  -10.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4910   -9.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3276   -9.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8201  -10.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6169  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6169   -9.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -9.0893    0.0000 C   0  0  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08916

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

> <INCHI_KEY>
ULXXDDBFHOBEHA-CWDCEQMOSA-N

> <FORMULA>
C24H25ClFN5O3

> <MOLECULAR_WEIGHT>
485.938

> <EXACT_MASS>
485.162995603

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909249294648498

> <JCHEM_AVERAGE_POLARIZABILITY>
50.06401700397231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7583612946666674

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.1115976178253

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.487393109097129

> <JCHEM_PKA_STRONGEST_BASIC>
8.806080804839404

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
131.38039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08916

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Afatinib

> <SYNONYMS>
Afatinib; Afatinibum

> <PRODUCTS>
Gilotrif; Giotrif

> <SALTS>
Afatinib dimaleate

$$$$