10037499
  -OEChem-01192313303D

 29 30  0     1  0  0  0  0  0999 V2000
    2.8429   -2.2999   -0.3563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.7931    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.8534   -1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    0.7903    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.5370    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.2690    0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.2695    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.0414   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.5137   -0.8232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1348   -0.1192   -0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0442    0.3933    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7146   -1.2562    0.4480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3602   -2.5358   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.9745    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.4187    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.1168   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.0920   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -0.0563   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -0.4295   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    1.2458    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -1.4731    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.3641   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -3.2713    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -2.9722   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    2.2151   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    0.9934    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -1.8418    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    0.7670   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -0.9441   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

> <INCHI_KEY>
YSNABXSEHNLERR-ZIYNGMLESA-N

> <FORMULA>
C9H12FN3O4

> <MOLECULAR_WEIGHT>
245.21

> <EXACT_MASS>
245.081184041

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0503816076127635e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77899732441687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.5511644076666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086021273977448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.587268795179906

> <JCHEM_PKA_STRONGEST_BASIC>
1.7600220536616382

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
53.204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+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

$$$$