15295578
  -OEChem-10051720583D

 37 39  0     1  0  0  0  0  0999 V2000
    0.4321    3.9704   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    2.6526   -0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.6432    0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1937    0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -1.9390   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.4581    1.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6785    1.8368    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.2511    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -0.7022    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.9517   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.8243    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    2.3144   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.4924   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -1.9970    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -0.5281    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -1.5773   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -3.0819   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -2.8722   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.1809    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.5702   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.8693    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -1.2860   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.2087    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    2.2923    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.0221    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.6709    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    1.1042    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.3078    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    0.5000   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.1745    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -1.4147   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -4.0901    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -3.7170   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.1613    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.0935   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -2.3998    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.3596   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$