24756910
  -OEChem-10051722413D

 58 60  0     0  0  0  0  0  0999 V2000
    1.2567    1.4855    1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -0.9919    1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -1.6617   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -0.5063   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.5251   -0.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096    0.2246   -1.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -3.0909   -0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.8014   -1.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    2.4684    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    1.8608   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    3.3333    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.0220    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.5186    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    0.3888   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.3517    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.7215    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.4373    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.4718   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.8849    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.9761    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -2.0328    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.7050   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    0.8458   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.9430   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    0.0609   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    1.9499   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.2959    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945    0.3800   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    2.2692   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290    1.4841   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400   -0.4238    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5346   -1.0991    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.6765    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    3.0934    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    2.6578   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.2091   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    4.1610    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.7686    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    0.2347    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697    1.6490    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    2.1259   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.1813    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    1.1634   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -0.2470   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    1.4090    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -3.0201    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.2767   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    1.1714   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -3.8447   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -0.7939    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    2.5697   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.1931    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -2.7044    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -2.9701    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8373   -0.2859   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394   -1.6981    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLIVFNIUGLLCEK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(OCCCCCCC(=O)NO)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)

> <INCHI_KEY>
PLIVFNIUGLLCEK-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O4

> <MOLECULAR_WEIGHT>
434.496

> <EXACT_MASS>
434.195405333

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16548529906265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.8221775066666677

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.120969796658162

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90756252028044

> <JCHEM_PKA_STRONGEST_BASIC>
4.656639567020873

> <JCHEM_POLAR_SURFACE_AREA>
105.60000000000001

> <JCHEM_REFRACTIVITY>
118.62770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide

> <JCHEM_VEBER_RULE>
0

$$$$