Mrv1909 01292016492D          

 17 18  0  0  0  0            999 V2000
    1.7096    0.3359    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    1.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09221

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC(=O)N1[Zn]OC(=O)[C@@H]1CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3.Zn/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);/q;+2/p-2/t7-;/m0./s1

> <INCHI_KEY>
IGXZLYMCFZHNKW-FJXQXJEOSA-L

> <FORMULA>
C9H12N4O3Zn

> <MOLECULAR_WEIGHT>
289.6

> <EXACT_MASS>
288.020082

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3478554655569137

> <JCHEM_AVERAGE_POLARIZABILITY>
23.293044733660174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-3-(3-aminopropanoyl)-4-[(1H-imidazol-5-yl)methyl]-1-oxa-3-aza-2-zincacyclopentan-5-one

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.7851999999999997

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.609832311855943

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.92082591871804

> <JCHEM_PKA_STRONGEST_BASIC>
9.127275111191093

> <JCHEM_POLAR_SURFACE_AREA>
101.31

> <JCHEM_REFRACTIVITY>
53.8343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Polaprezinc

> <SYNONYMS>
beta-Alanyl-L-histidinato zinc; Polaprezinc; Zinc L-carnosine

> <PRODUCTS>
Remedient

> <INTERNATIONAL_BRANDS>
Promac; Promac-D

$$$$