22065872
  -OEChem-01192317083D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.7886    2.1153   -0.9377 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2169   -0.4529   -1.1115 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1459   -2.6524    0.5375 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.5499   -2.1908 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    0.6702    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    2.4126    3.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.4353   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -2.5151    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    0.5195   -0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    2.7259    0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.6030   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.7594   -2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -1.9292   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.3944   -2.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -0.1398   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -1.8103    0.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -4.0536    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -2.7745    1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3620    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -1.6412   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.3064    2.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3576    1.7465    1.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0104    0.5489    2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.1541    1.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1249    2.0234    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -1.5726    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.6551   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    0.5578   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.6584   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.6356    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    2.6347    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -0.1476    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    1.2455    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.1141    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    2.8218    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    1.1216    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    2.8832    3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    1.5736   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -2.5021   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    3.6900    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    0.3851   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -2.0110    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -4.7249    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
 10 40  1  0  0  0  0
 12 29  2  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 33  1  0  0  0  0
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 25 35  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
YQOCUTDPKPPQGA-UHFFFAOYSA-N

> <FORMULA>
C9H14FN2O14P3

> <MOLECULAR_WEIGHT>
486.131

> <EXACT_MASS>
485.964192296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.534314243549904

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33310551358259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.2823241579999998

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314801560043874

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952827482707649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240345225617538

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.87649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$