456214
  -OEChem-10051720413D

 52 54  0     1  0  0  0  0  0999 V2000
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   -0.3296   -2.4450    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.7687    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.0224    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -0.1415    0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    2.5327   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    2.2041   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -2.7534    0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6806   -2.6346   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -4.1414    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.8971   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -3.5358   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.0129    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    0.2664    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.1577    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.3760    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.1373    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.1334   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754    0.2181   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.2998    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    2.2573   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.2585    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    3.3099   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    1.3122    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    3.3637   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    2.3647   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.0441    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -1.6011   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -3.2027    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -4.3873    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.9220    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.0479    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -2.6317   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -3.9502   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.2918   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -3.3379   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -3.3560   -3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -4.5969   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    2.7856   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    1.2510   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -0.4380   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -0.0095   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.1303    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7597   -0.3549    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2145    0.4486    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    4.0940   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    4.1831   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    2.4194   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

> <INCHI_KEY>
PMXCMJLOPOFPBT-HNNXBMFYSA-N

> <FORMULA>
C19H25ClN6O

> <MOLECULAR_WEIGHT>
388.894

> <EXACT_MASS>
388.177837159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005665081339181251

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26287183126321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.1044751040000005

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784739713526085

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90442911917689

> <JCHEM_PKA_STRONGEST_BASIC>
3.8592243981717123

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
109.1005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$