317
  Mrv0541 02231214352D          

 31 34  0  0  0  0            999 V2000
   10.2087   -2.9100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6471   -2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    2.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00317

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

> <INCHI_KEY>
XGALLCVXEZPNRQ-UHFFFAOYSA-N

> <FORMULA>
C22H24ClFN4O3

> <MOLECULAR_WEIGHT>
446.902

> <EXACT_MASS>
446.152096566

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.42025670250002006

> <JCHEM_AVERAGE_POLARIZABILITY>
46.113650326281444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.750953734666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.105064168096977

> <JCHEM_PKA_STRONGEST_BASIC>
6.846829183950772

> <JCHEM_POLAR_SURFACE_AREA>
68.74000000000001

> <JCHEM_REFRACTIVITY>
117.50680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00317

> <SECONDARY_ACCESSION_NUMBERS>
APRD00997; DB07998

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gefitinib

> <SYNONYMS>
4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline; Gefitinib; N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine

> <PRODUCTS>
Apo-gefitinib; Auro-gefitinib; Gefitinib; Gefitinib Mylan; Iressa; Jamp Gefitinib; Nat-gefitinib; Sandoz Gefitinib

$$$$