19527
  -OEChem-04031915053D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.1281   -1.7410    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -1.2904   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    1.2087    0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.2256    1.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    0.6185   -0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -1.5403    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.4521   -0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -0.1131    0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6126    0.8840    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    0.5209    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.3556    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -0.3335    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.1416   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -1.3495   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    2.4592    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -1.0517    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -0.1763    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.7687   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.4894   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -2.9711    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.2820   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.0709    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649   -1.1368   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    1.2159   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    0.1120   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.7225   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.7646    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    0.0797    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.3351   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    1.3527   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.5400    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.3186    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.3901    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.1312   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -2.1568    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -1.7493   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    3.3303    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.9339   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    1.9620   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    2.2583   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -3.4949    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -3.4016   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -3.1098    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -2.2620   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.9372    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -1.9968   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    2.1885   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    0.2250   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 28  1  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01482

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3

> <INCHI_KEY>
NMCHYWGKBADVMK-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O2

> <MOLECULAR_WEIGHT>
341.415

> <EXACT_MASS>
341.185175001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03284746885427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
1.519660340333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.0275119032966

> <JCHEM_POLAR_SURFACE_AREA>
70.47

> <JCHEM_REFRACTIVITY>
96.342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cerulenin

> <JCHEM_VEBER_RULE>
0

$$$$