Mrv1652310211603292D          

 35 37  0  0  1  0            999 V2000
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    2.3852   -6.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5751   -6.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -7.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -8.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -7.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -7.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -9.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -5.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -6.3027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7354   -6.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -7.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -5.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -5.9908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6257   -5.3672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4387   -4.5637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1450   -4.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7687   -4.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4477   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -4.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -4.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9827   -3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395   -4.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -5.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -5.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -3.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -4.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -6.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -6.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -7.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -5.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  1  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  1  0  0  0
 18 31  1  1  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12939

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O)[C@H](O)C1=CC=C(O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1

> <INCHI_KEY>
WWJFFVUVFNBJTN-VHDFTHOZSA-N

> <FORMULA>
C20H25N5O10

> <MOLECULAR_WEIGHT>
495.445

> <EXACT_MASS>
495.160142025

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27074907662167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.649640293748052

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.762563337801057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6059540645366353

> <JCHEM_PKA_STRONGEST_BASIC>
7.7681436275681355

> <JCHEM_POLAR_SURFACE_AREA>
244.86999999999998

> <JCHEM_REFRACTIVITY>
111.83559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nikkomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12939

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nikkomycin Z

$$$$