Mrv1909 01172002082D          

 50 51  0  0  0  0            999 V2000
    2.4476   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -1.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4476   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -3.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    2.2634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.2760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1851    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7482    2.6703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1851    1.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3878   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0490    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    1.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -3.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.0682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7482   -2.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    2.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -2.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4477    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8718    2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -1.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 22  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 49  1  6  0  0  0
  4 11  1  0  0  0  0
  5 31  2  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  6  7  2  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
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 15 42  1  1  0  0  0
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 24 30  1  0  0  0  0
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 26 36  2  0  0  0  0
 26 38  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  1  0  0  0
 39 43  1  0  0  0  0
 39 50  1  1  0  0  0
 41 46  1  0  0  0  0
 42 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08993

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)[C@H](O)CCN)=C\NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1

> <INCHI_KEY>
HPWIIERXAFODPP-GHBBWTPBSA-N

> <FORMULA>
C25H43N13O10

> <MOLECULAR_WEIGHT>
685.69

> <EXACT_MASS>
685.325584661

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.979156295961016

> <JCHEM_AVERAGE_POLARIZABILITY>
65.92384705978307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-11.960219151554895

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.89874005867531

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.710745867328848

> <JCHEM_PKA_STRONGEST_BASIC>
10.522800458827861

> <JCHEM_POLAR_SURFACE_AREA>
392.85999999999996

> <JCHEM_REFRACTIVITY>
161.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Enviomycin

> <SYNONYMS>
Enviomicina; Enviomycin; Enviomycine; Enviomycinum; Tuberactinomycin N

> <INTERNATIONAL_BRANDS>
Tuberactin

> <SALTS>
Enviomycin sulfate

$$$$