BSM
  Mrv0541 02241213282D          

 27 29  0  0  0  0            999 V2000
   -0.7784    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.1466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  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
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07495

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=NNC(=C1C1=CC=C(OC)C=C1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

> <INCHI_KEY>
HUNAOTXNHVALTN-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O4

> <MOLECULAR_WEIGHT>
387.817

> <EXACT_MASS>
387.098583786

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1370822476580007

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22367808443128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1480990633333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.178003243048

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.831345429004086

> <JCHEM_PKA_STRONGEST_BASIC>
0.1835903075929288

> <JCHEM_POLAR_SURFACE_AREA>
107.47

> <JCHEM_REFRACTIVITY>
103.47679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE

$$$$