Mrv1909 01032022112D          

 36 36  0  0  0  0            999 V2000
    3.0241   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5951   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3096   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    2.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
 18  8  1  6  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  2  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 30  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  6  0  0  0
 18 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03417

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCCC[C@@H](C=O)[C@H](N([H])C(=O)N1CCN(CC1)C(=O)N([H])C(C)(C)C)C(O)=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1

> <INCHI_KEY>
BVNQCAHTTOIOEK-STQMWFEESA-N

> <FORMULA>
C18H33N7O5

> <MOLECULAR_WEIGHT>
427.4985

> <EXACT_MASS>
427.254317201

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000643961220174187

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39071926830546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino}-6-[(diaminomethylidene)amino]-3-formylhexanoic acid

> <JCHEM_LOGP>
-3.572573293478287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.751472544470202

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4283410855320136

> <JCHEM_PKA_STRONGEST_BASIC>
11.57397389697962

> <JCHEM_POLAR_SURFACE_AREA>
183.45

> <JCHEM_REFRACTIVITY>
109.00600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03417

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid

$$$$