9687
  -OEChem-09221814513D

 56 59  0     1  0  0  0  0  0999 V2000
    5.0781    2.4745   -0.8837 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.9018    1.2305    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.1398   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -1.2018   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    2.9529    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    3.6054   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.2909   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.6265   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -1.1558   -0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.4820    0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.7270    0.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.7103    0.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -1.5786    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    0.4897   -0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.1845   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342   -0.1011   -0.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1655    1.4708    1.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2835    0.1435    1.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134    2.8718    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.3815    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.7360    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.4099    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -2.4192   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -3.4726   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.2360    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -4.8650   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -2.2227    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -5.9103   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520    0.0099   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128    1.1395   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579    0.6855   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903    1.8373   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.9605   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2511   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7621    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.7285    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    3.0931    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    3.6344    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.6167    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    4.4486   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.4646    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -3.2016   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -4.8672   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -5.1374   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -3.2963    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    1.4917   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -6.8995   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331   -5.9569    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -5.6839   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    1.8846    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    1.6170   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7163    0.1974    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4050   -0.0673   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2954    2.5898   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3135    1.4713   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9809    2.3223   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  1  0  0  0  0
  6 40  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  2  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  2  0  0  0  0
 14 25  1  0  0  0  0
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 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
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 26 28  1  0  0  0  0
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 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1

> <INCHI_KEY>
CJGYSWNGNKCJSB-YVLZZHOMSA-N

> <FORMULA>
C18H24N5O8P

> <MOLECULAR_WEIGHT>
469.391

> <EXACT_MASS>
469.136249751

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.248717441082476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.5929847972341431

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.262517794279287

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7164214942942961

> <JCHEM_PKA_STRONGEST_BASIC>
2.4622429450911367

> <JCHEM_POLAR_SURFACE_AREA>
163.98999999999998

> <JCHEM_REFRACTIVITY>
108.05939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6R,7R,7aR)-6-(6-butanamidopurin-9-yl)-2-hydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$