Mrv1909 11061921002D          

 59 61  0  0  0  0            999 V2000
    2.2791    5.5687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -5.5687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    6.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -6.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5787    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5646    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  1 42  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  2 47  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
  5 47  1  0  0  0  0
  6 47  1  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
  9 36  2  0  0  0  0
 10 46  2  0  0  0  0
 11 48  1  0  0  0  0
 14 48  2  0  0  0  0
 23 19  1  1  0  0  0
 19 30  1  0  0  0  0
 19 55  1  0  0  0  0
 25 20  1  6  0  0  0
 20 27  1  0  0  0  0
 20 56  1  0  0  0  0
 26 21  1  1  0  0  0
 21 46  1  0  0  0  0
 21 57  1  0  0  0  0
 22 36  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 36  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 40  2  0  0  0  0
 32 41  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  2  0  0  0  0
 35 48  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 47  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03483

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)N([H])C(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)N([H])C(=O)[C@H](CCC(O)=O)N([H])C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1

> <INCHI_KEY>
UJIWNECQGQOIKP-SDHOMARFSA-N

> <FORMULA>
C32H34F4N4O12P2

> <MOLECULAR_WEIGHT>
804.5731

> <EXACT_MASS>
804.158458416

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48828815870311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8296611829999982

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7918958766426905

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18999224740880855

> <JCHEM_POLAR_SURFACE_AREA>
282.74999999999994

> <JCHEM_REFRACTIVITY>
180.50079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 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>
DB03483

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-5-[[(2S)-1-[[(2S)-1-Amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid

$$$$