47938
  -OEChem-10051720463D

 41 43  0     1  0  0  0  0  0999 V2000
   -8.0655   -1.6353    0.0656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    1.2589   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.8400    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    1.2121    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.5871    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.5604    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.1437   -0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.0673   -0.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3272    1.4036   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -0.2328   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.6977    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.1549    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.6723   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.0903   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.8621    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.2925    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    2.2380   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.0097    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.9382    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -0.0827    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -1.8397   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -1.2513   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -2.1139   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.9456    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -3.4017    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -0.8091   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.2468   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.0153   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    0.4672   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.5118   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.3326    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    2.7752   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.5883    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.5989    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -2.5149   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -3.0178   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -1.3180    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.7929    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -3.7100    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -4.0407    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -3.5737   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <INCHI_KEY>
PQKBPHSEKWERTG-UHFFFAOYSA-N

> <FORMULA>
C18H16ClNO5

> <MOLECULAR_WEIGHT>
361.776

> <EXACT_MASS>
361.071700334

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3755793097551244e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67695890117898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6829810059696224

> <JCHEM_POLAR_SURFACE_AREA>
70.78999999999999

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$