6022
  -OEChem-07182212233D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.0310    1.0308    0.9657 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8752   -1.1051   -0.8725 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.6709    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    2.3717   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    4.2750   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.6947    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.1382   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    2.1443    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.5673    2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.8981   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.0856   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.9735    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.0300    0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.9507    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.8891    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -3.3282    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -4.6341    0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    2.0484   -1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3259    3.2696   -0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4014    1.4092    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4758    2.7376    0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8591    2.1703    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.0242    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.6381    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -2.2058    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -3.3893    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.1000    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.3895   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    3.7052   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.8535    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    3.4906    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.3439   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.9508   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.9981   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    5.0227    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -0.0752    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -2.1011    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -4.6822    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -5.4800    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    2.9031    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.6208   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -0.4288   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.203

> <EXACT_MASS>
427.029415699

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.421848703208457

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17766588327545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-4.826808719758876

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2226477786221817

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7694251921370525

> <JCHEM_PKA_STRONGEST_BASIC>
4.928118665463224

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadrozole

> <JCHEM_VEBER_RULE>
0

$$$$