Mrv1909 11211903362D          

 27 28  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 27  2  0  0  0  0
  7 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07182

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=CC=CC(=C1)C(CP(O)(=O)CCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)

> <INCHI_KEY>
HFRHWTYCVGKGIE-UHFFFAOYSA-N

> <FORMULA>
C19H24N3O4P

> <MOLECULAR_WEIGHT>
389.392

> <EXACT_MASS>
389.150443263

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37937083863626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(diaminomethylidene)amino]phenyl}-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9312921208808054

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9765313710501236

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8979474201168252

> <JCHEM_PKA_STRONGEST_BASIC>
10.921195562295058

> <JCHEM_POLAR_SURFACE_AREA>
139.0

> <JCHEM_REFRACTIVITY>
106.42940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

$$$$