2EQ
  Mrv0541 02241213062D          

 32 35  0  0  0  0            999 V2000
   16.8008    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863    7.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8008    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    7.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    6.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    6.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    5.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5153    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2298    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5623    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7777    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062    3.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    1.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7669    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8173    1.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6423    1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8972    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6818    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6380    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8095    4.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.2511    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0357    3.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0795    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2949    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1234    1.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06961

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)

> <INCHI_KEY>
APGOABVITLQCKW-UHFFFAOYSA-N

> <FORMULA>
C23H24ClN3O5

> <MOLECULAR_WEIGHT>
457.907

> <EXACT_MASS>
457.1404486

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04868436110749271

> <JCHEM_AVERAGE_POLARIZABILITY>
47.19119193021178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(morpholin-4-yl)methyl]phenyl}-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.5422160406941945

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.55033979200473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.405741802910475

> <JCHEM_PKA_STRONGEST_BASIC>
6.812365983163991

> <JCHEM_POLAR_SURFACE_AREA>
108.06

> <JCHEM_REFRACTIVITY>
122.38539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

$$$$