606
  Mrv0541 02241213152D          

 28 29  0  0  0  0            999 V2000
   -3.8903    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.2244    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8805   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1253    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  6  0  0  0
 10 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07182

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C[P@](O)(=O)CCCC1=CC=CC=C1)(C(O)=O)C1=CC(NC(N)=N)=CC=C1

> <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)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=HFRHWTYCVGKGIE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82838271103663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
389.150442783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N3O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.8340226816727059

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
389.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.430873879648617

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8999628108575513

> <JCHEM_PKA_STRONGEST_BASIC>
10.281719866840001

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
116.48880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID

$$$$