Mrv0541 02231217362D          

 50 54  0  0  1  0            999 V2000
    2.5493   -2.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7386   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -1.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -0.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6723   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -0.9936    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.6693   -0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -0.6658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8488    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362   -1.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5805   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1610   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04318

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](CCCC1=CC=CC=C1)C[P@@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1

> <INCHI_KEY>
InChIKey=SPWFARUIZQCYBJ-NUHNATIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.42223815354617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
693.284196608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H42N4O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.18898152231598

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
693.7477

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.645914724505658

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5434462861245932

> <JCHEM_PKA_STRONGEST_BASIC>
5.165841840213862

> <JCHEM_POLAR_SURFACE_AREA>
160.71

> <JCHEM_REFRACTIVITY>
191.27909999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethylphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid

$$$$