S91
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
    0.6780    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    5.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08513

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC2=NC(NC3=CC=C(CC(O)=O)C=C3)=NC=C2C(N)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)

> <INCHI_KEY>
PAIQRYUOBBCBSE-UHFFFAOYSA-N

> <FORMULA>
C20H19N5O3

> <MOLECULAR_WEIGHT>
377.3966

> <EXACT_MASS>
377.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983325327107355

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46945422014249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.7057019418498314

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.754546427393349

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.337407498180399

> <JCHEM_PKA_STRONGEST_BASIC>
4.1638280577546025

> <JCHEM_POLAR_SURFACE_AREA>
130.23000000000002

> <JCHEM_REFRACTIVITY>
105.38140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID

$$$$