5289232
  -OEChem-10051720093D

 47 49  0     0  0  0  0  0  0999 V2000
    4.9045    1.7802    1.7963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -2.4886   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    2.6321    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.1842    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    1.5663   -1.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.6428    1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8923    0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    4.0631   -1.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.3543   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.4892    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.3822   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.7459    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -2.5568   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.8237   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.1500   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -3.9442    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.9268   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.2183    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.1394   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.3694    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -0.9883    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    1.7690    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    0.3055    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -4.9651   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -3.5152    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    3.6730   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -5.8015   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.7457    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.4146    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.4484   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.0442   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -2.2688   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -2.5983   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.9112    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -4.2305    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.9277   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -1.7640    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287    0.4798    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    4.8519   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    4.0910   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -3.6269    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -3.3664    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.4573    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    3.7874    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    4.6090   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    3.5329   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -6.5432   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
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 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

> <INCHI_KEY>
RMOYVWKKOKERSW-UHFFFAOYSA-N

> <FORMULA>
C19H20FN5O2

> <MOLECULAR_WEIGHT>
369.3928

> <EXACT_MASS>
369.160103114

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.693283919032452e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.325402642664486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9169993683333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.641355127340432

> <JCHEM_PKA_STRONGEST_BASIC>
0.7043359191973041

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
101.38480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$