793
  Mrv0541 02241213172D          

 23 25  0  0  0  0            999 V2000
    1.3900   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6755   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    3.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  1  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07234

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(NC1=C(NC2=CC=NC=C2)C(=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1

> <INCHI_KEY>
MCBPNFWHHNJTGN-LLVKDONJSA-N

> <FORMULA>
C17H15N3O2

> <MOLECULAR_WEIGHT>
293.3199

> <EXACT_MASS>
293.116426739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06994912527183764

> <JCHEM_AVERAGE_POLARIZABILITY>
30.989791073338267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R)-1-phenylethyl]amino}-4-[(pyridin-4-yl)amino]cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9170383060000002

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.844323864819895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.92807839434864

> <JCHEM_PKA_STRONGEST_BASIC>
5.877062690754119

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
86.09229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

$$$$