177236
  -OEChem-10051720443D

 52 54  0     1  0  0  0  0  0999 V2000
   -2.2101    0.8590   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.2205    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    2.8240   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.9339    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -2.0739    1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    1.5859   -1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -0.9402    1.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.9203   -0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.2316   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.7466   -0.5385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4055    0.6734    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -1.2745   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.6276    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -2.0615   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.0921    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.7575   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    2.2696   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.4723   -2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    2.0279    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -3.4258   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    0.4924    2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.1219   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    1.4603    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -3.9559   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    0.0606    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0689    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    0.7345   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.2530    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -2.8835    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    2.5842   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.4408   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    2.0956   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.7158   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.6798    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.1203   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.3727   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    1.3338   -3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    0.2150   -3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    2.7825    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -4.0749   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    0.0465    3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -3.5345   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    1.7712    3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -5.0178   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.8015   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -0.3795    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -3.6323    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -3.4119    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -2.2861    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.1309   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    3.1775   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    3.2576   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=NC(O[C@H](C(O)=O)C(OC)(C2=CC=CC=C2)C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

> <INCHI_KEY>
FEJVSJIALLTFRP-LJQANCHMSA-N

> <FORMULA>
C22H22N2O6

> <MOLECULAR_WEIGHT>
410.4199

> <EXACT_MASS>
410.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999840810336229

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17744544430205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.381149241666668

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.952562618204619

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2033905923682395

> <JCHEM_PKA_STRONGEST_BASIC>
0.8297626877469324

> <JCHEM_POLAR_SURFACE_AREA>
100.0

> <JCHEM_REFRACTIVITY>
108.54430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$