146019626
  -OEChem-09202313293D

 54 56  0     0  0  0  0  0  0999 V2000
    3.5251    4.1746    2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    1.4687   -2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    2.1903    2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    1.4256   -2.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083    1.8390   -1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.5922    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -3.2030    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -2.4702    0.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -4.7956    0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    2.2827    0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0969    2.5966    0.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    0.3863    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.8543    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    1.5878   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.8205   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.4002    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -1.9994    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -2.0133   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.7926    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.6854   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7938    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -3.5045    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    3.0156    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714    1.4908   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.6876   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.6146    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    0.4518   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -0.6189   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.4540    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -4.0778    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -5.0480    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463    1.5659   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065    3.3989    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944    2.9499    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    3.6881   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.9537   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    2.5317   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    0.7932   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.8981   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.3020    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -2.9473   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.7403    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -4.0368    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.5104   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.5938    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -0.6414   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.2807    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -4.3275    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -6.0863    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335    1.9810    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    4.2657    3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681    1.3985   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4421    3.9320   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622    4.0778    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 51  1  0  0  0  0
  2 24  1  0  0  0  0
  2 52  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 32  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 22  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 50  1  0  0  0  0
 11 34  3  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 24  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 30  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN(CC(O)=O)C1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O5/c24-10-12-25-22(34)16-3-1-15(2-4-16)19-9-11-26-23(28-19)27-17-5-7-18(8-6-17)29(13-20(30)31)14-21(32)33/h1-9,11H,12-14H2,(H,25,34)(H,30,31)(H,32,33)(H,26,27,28)

> <INCHI_KEY>
WSKQUDSRHSEGSW-UHFFFAOYSA-N

> <FORMULA>
C23H20N6O5

> <MOLECULAR_WEIGHT>
460.45

> <EXACT_MASS>
460.149517768

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3682106295600542

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06073808508428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carboxymethyl)({4-[(4-{4-[(cyanomethyl)carbamoyl]phenyl}pyrimidin-2-yl)amino]phenyl})amino]acetic acid

> <JCHEM_LOGP>
1.5816396821681216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018085694361174

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.346121589308783

> <JCHEM_PKA_STRONGEST_BASIC>
2.2846496520576562

> <JCHEM_POLAR_SURFACE_AREA>
168.54

> <JCHEM_REFRACTIVITY>
121.55549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(carboxymethyl)[4-({4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl}amino)phenyl]amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$