Mrv1909 11061920542D          

 37 39  0  0  0  0            999 V2000
   -1.6325    0.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    1.1983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0615    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    1.1983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5108    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267   -0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    2.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625    1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    2.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
 16  5  1  1  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03453

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N=C(N([H])[H])N1CCC[C@H](CC(=O)N([H])[C@@H](CC2=CC=C(C=C2)C#CC2=CC=CC=C2)C(=O)OC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1

> <INCHI_KEY>
MRNGXYMKYHNMLV-PKTZIBPZSA-N

> <FORMULA>
C26H30N4O3

> <MOLECULAR_WEIGHT>
446.5414

> <EXACT_MASS>
446.231790846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56526145175512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-{2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetamido}-3-[4-(2-phenylethynyl)phenyl]propanoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.6298860924491

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403725239143045

> <JCHEM_PKA_STRONGEST_BASIC>
11.866078856896186

> <JCHEM_POLAR_SURFACE_AREA>
108.51000000000002

> <JCHEM_REFRACTIVITY>
133.3302

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03453

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

> <SYNONYMS>
Methyl N-{[(3R)-1-carbamimidoyl-3-piperidinyl]acetyl}-4-(phenylethynyl)-L-phenylalaninate

$$$$