91885617
  -OEChem-12152013143D

 58 61  0     1  0  0  0  0  0999 V2000
    3.5038   -2.7510   -0.3277 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    2.6687    0.0521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    3.1962   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0675   -1.9939   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    1.9985    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.7047   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.6805    0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776   -0.8353    0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.5453   -0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.3934    2.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    0.4851   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4166    0.8432   -0.4610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6242    1.5433    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    2.2905   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595    2.9348    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.5341    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465   -1.9710   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.4004   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.2451    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3369   -3.2019    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.2505    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    0.0945    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    0.0978   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    0.4000   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.2507   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -0.0556   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -4.3967   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -1.3281   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.0691   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.9212    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -1.4760   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -0.3514   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    2.5936   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.3707    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9991    0.1662   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    1.4993    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022    1.3442    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6823    2.4022   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031    3.0557   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    3.6895    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    0.6998    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.9238    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -3.1203    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.1368    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.0243    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    0.5183   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.2569   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649   -5.2902    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -4.5218   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4546   -2.8319    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC2=CN=C(N[C@@H]3COCC[C@@H]3NC(=O)C=C)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1

> <INCHI_KEY>
MGZKYOAQVGSSGC-DLBZAZTESA-N

> <FORMULA>
C24H24Cl2N4O4

> <MOLECULAR_WEIGHT>
503.38

> <EXACT_MASS>
502.1174607

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005976355165223044

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41766083848328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]prop-2-enamide

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.855748099666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.49335543637718

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.776494870474462

> <JCHEM_PKA_STRONGEST_BASIC>
3.7937258001751424

> <JCHEM_POLAR_SURFACE_AREA>
94.60000000000001

> <JCHEM_REFRACTIVITY>
131.93409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$