CXZ
  Mrv0541 02241213322D          

 27 30  0  0  0  0            999 V2000
   -1.0182   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.7797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07601

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C(Cl)C=C1C1=NOC2=C1C=C(NCCN1CCOCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2

> <INCHI_KEY>
JLIRVZVVCCIAKG-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3O4

> <MOLECULAR_WEIGHT>
389.833

> <EXACT_MASS>
389.11423385

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0042679630502742245

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66177588957699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.311124817537157

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.774040838602003

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470048832910999

> <JCHEM_PKA_STRONGEST_BASIC>
6.674275562175785

> <JCHEM_POLAR_SURFACE_AREA>
90.99000000000001

> <JCHEM_REFRACTIVITY>
104.6459

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

$$$$