9604654
  -OEChem-10131912273D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.4985   -2.6523    2.3294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.6067   -0.7241 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0142    0.1784   -0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    1.2390   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    2.5737    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    2.4390   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.0610    0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.2001    1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.8409   -1.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -0.2269   -2.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.7705   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -1.0020   -0.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4989   -0.7169    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    0.3013    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.0717   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.4011    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    3.1728    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    3.3385    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.8903    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -3.2434   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.4368   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -2.8774    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -4.2306   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    0.2757   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.2953    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -4.0476    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.5718   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.9408   -2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.3222   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.6351    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -0.3127    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.2243    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    0.8439    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    1.7961    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.3731    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    4.1562    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.5418    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    3.9449    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    3.8305    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.9740    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -3.4007   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -5.1416   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    1.5716    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -4.8250    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.1847   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -2.0319    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -2.3709   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2CCOC[P@@]1(=O)OCC[C@H](O1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1

> <INCHI_KEY>
GWNHAOBXDGOXRR-HJFSHJIFSA-N

> <FORMULA>
C17H19ClN5O4P

> <MOLECULAR_WEIGHT>
423.79

> <EXACT_MASS>
423.0863188

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12441845047059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2lambda5-dioxaphosphinan-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8109390649999992

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54856431081014

> <JCHEM_PKA_STRONGEST_BASIC>
3.7504313509761973

> <JCHEM_POLAR_SURFACE_AREA>
114.38

> <JCHEM_REFRACTIVITY>
104.06479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$