1816
  -OEChem-01192316363D

 33 34  0     1  0  0  0  0  0999 V2000
    4.5085   -1.2857    0.4073 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -2.6998   -1.2234 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.3701    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    3.1457   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.8041   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    1.9703    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.3131    1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.7290   -0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.7548    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369   -1.8835    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.4705    0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.0525    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    2.2126   -1.1639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4141    0.7790   -0.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4718    2.1711   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.2482    0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8496    0.5711   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.9117    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.7395   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.5317   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -1.1617    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    2.5004   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.1198   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    3.1478   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    1.7376   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    1.8295    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.1417    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.8895   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    4.0269   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -1.0362   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.3525    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -0.4603    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -0.9722   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
HFEKDTCAMMOLQP-UHFFFAOYSA-N

> <FORMULA>
C9H12FN2O8P

> <MOLECULAR_WEIGHT>
326.173

> <EXACT_MASS>
326.031530515

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9944357496223033

> <JCHEM_AVERAGE_POLARIZABILITY>
26.105013081097287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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}phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.4387271999999998

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252051520003299

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.23275738342837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240345012642312

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
62.130700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+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

$$$$