5326887
  -OEChem-10051720393D

 49 50  0     0  0  0  0  0  0999 V2000
    5.5926    0.4380    2.6486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    3.4737   -1.2632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.0927   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    4.5055    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    3.5506    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -2.7521    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.9355    0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -1.1526   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.7409    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372   -0.2018   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683    1.0306    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -1.4007   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902    2.2459    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -1.7177   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -1.1010   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -1.7529   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.9861   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -3.0213    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    0.2598   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -3.6380    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    3.4738    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -1.6631    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.1621    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.9354    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.8385    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.5091   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8621    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.5328   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    2.2092   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971    0.0489   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.4651   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.7945    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.2894   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.6462    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -2.2535   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    2.4986   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    2.0066    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -3.5173   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -3.5956    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.2364   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    0.6488   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.9784   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -4.6289    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.2291   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.1322   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860    5.3022    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.0116   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    2.3910    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    1.7919   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 46  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
NJJIFGCFUDDBSP-UHFFFAOYSA-N

> <FORMULA>
C20H20Cl2N2O5

> <MOLECULAR_WEIGHT>
439.289

> <EXACT_MASS>
438.074927174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996256764478362

> <JCHEM_AVERAGE_POLARIZABILITY>
44.25832813587142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.7322587846666675

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.934587330038555

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.186925570202704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84360103638358

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
111.08809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$