11987868
  -OEChem-10051720593D

 54 57  0     0  0  0  0  0  0999 V2000
   -8.1115   -0.4899    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.1105   -0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    1.6281    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -4.2945    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    3.5270   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    3.1216   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    0.9127    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    1.1877   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -1.1436    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.6556   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713   -1.5512    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.4651   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.3935   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -0.0549   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    1.1240   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.9237    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.1584   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.9044    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.2702   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.8504   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.8349    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.2249   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -2.2094    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.1915   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    1.7982   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.4988   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -4.9201   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -5.1175    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.8156   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.9172   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607    2.0231   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    1.5585    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -0.9858    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962   -1.9581    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854    1.4205   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    0.3926   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1132   -1.8279   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5469   -2.4202    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -1.3092   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.7177   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.8570    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.3356   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -0.3070    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -2.7381   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -2.7063    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -4.3166   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -5.8989   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -5.0770   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -4.8340    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -6.1738    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -5.0389    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.9848   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.3517    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.3406   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
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  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
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  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=C(N=CN=C1N)C#CC1=CC=C(N=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

> <INCHI_KEY>
AINVOEOJEKKMKB-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O

> <MOLECULAR_WEIGHT>
400.4763

> <EXACT_MASS>
400.20115942

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008219528405347912

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3669845774933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.343784445

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.917398791295549

> <JCHEM_POLAR_SURFACE_AREA>
80.4

> <JCHEM_REFRACTIVITY>
116.42529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$