Mrv1909 01032022312D          

 31 32  0  0  0  0            999 V2000
    3.2695    3.3727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    2.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.3853    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5115    0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    2.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2232    1.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3572    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.3107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9376    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
 20  4  1  1  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  6  0  0  0
  8 25  1  0  0  0  0
  8 31  2  0  0  0  0
  9 31  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB06841

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CC1=CC=CC=C1)[C@H](O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1

> <INCHI_KEY>
DVFLYEYCMMLBTQ-VSZNYVQBSA-O

> <FORMULA>
C21H34ClN6O3

> <MOLECULAR_WEIGHT>
453.986

> <EXACT_MASS>
453.238091691

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8340381232824536

> <JCHEM_AVERAGE_POLARIZABILITY>
48.548168131573284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2S)-2-{[(2S,3S)-1-chloro-6-[(diaminomethylidene)amino]-2-hydroxyhexan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-aminium

> <JCHEM_LOGP>
-0.2829484253333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.605272236293263

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.555007816436797

> <JCHEM_PKA_STRONGEST_BASIC>
11.163691851215857

> <JCHEM_POLAR_SURFACE_AREA>
161.68

> <JCHEM_REFRACTIVITY>
130.97209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <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>
DB06841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2R)-1-[(2S)-2-[[(2S,3S)-1-Chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium

$$$$