Mrv0541 02231217572D          

 33 37  0  0  0  0            999 V2000
   -4.5312   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -1.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 23  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04849

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3

> <INCHI_KEY>
XXJWYDDUDKYVKI-UHFFFAOYSA-N

> <FORMULA>
C25H27FN4O3

> <MOLECULAR_WEIGHT>
450.5053

> <EXACT_MASS>
450.206718955

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928822598093925

> <JCHEM_AVERAGE_POLARIZABILITY>
48.77171632818926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.129891700333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.593897049953988

> <JCHEM_PKA_STRONGEST_BASIC>
9.142905232316114

> <JCHEM_POLAR_SURFACE_AREA>
72.5

> <JCHEM_REFRACTIVITY>
125.15930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04849

> <SECONDARY_ACCESSION_NUMBERS>
DB12033

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cediranib

> <SYNONYMS>
Cediranib

> <SALTS>
Cediranib maleate

$$$$