Mrv1718005161822042D          

 29 31  0  0  0  0            999 V2000
    1.7836    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 12 17  1  0  0  0  0
 17  1  1  0  0  0  0
  8  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  3  0  0  0  0
  9 10  2  0  0  0  0
 16 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 13 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
 21 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
 14  8  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00530

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

> <INCHI_KEY>
AAKJLRGGTJKAMG-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.4357

> <EXACT_MASS>
393.168856239

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.481984981392074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2009875863333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808891275818

> <JCHEM_PKA_STRONGEST_BASIC>
4.624280230433007

> <JCHEM_POLAR_SURFACE_AREA>
74.73

> <JCHEM_REFRACTIVITY>
107.78590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erlotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00530

> <SECONDARY_ACCESSION_NUMBERS>
APRD00951

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Erlotinib

> <SYNONYMS>
[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine; Erlotinib

> <PRODUCTS>
Apo-erlotinib; Erlotinib; Erlotinib Hydrochloride; Nat-erlotinib; PMS-erlotinib; Tarceva; Teva-erlotinib

> <SALTS>
Erlotinib hydrochloride

$$$$