Mrv0541 11291315252D          

 50 51  0  0  0  0            999 V2000
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    8.4772  -12.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7636  -13.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943  -13.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943  -11.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636  -11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636  -14.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1943  -14.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044  -12.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499  -12.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239  -11.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6216  -11.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009  -13.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399  -11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216  -11.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316  -12.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399  -11.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9044  -10.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0489  -11.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607  -10.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335  -10.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -9.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1872  -11.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590  -12.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -9.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086  -10.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199  -11.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -9.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -9.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4762  -11.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7553  -13.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636   -9.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2062  -10.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234  -11.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4925  -11.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4736  -10.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736   -8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0653  -11.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625  -10.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453  -11.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770  -12.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647  -12.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
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 25 32  1  1  0  0  0
 27 33  1  0  0  0  0
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 30 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 35 40  1  1  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 12  1  0  0  0  0
 35 38  1  0  0  0  0
  1 49  1  1  0  0  0
  2 50  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06827

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@H](O)NC(=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)CCCN)=C\NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1

> <INCHI_KEY>
GXFAIFRPOKBQRV-GHXCTMGLSA-N

> <FORMULA>
C25H43N13O10

> <MOLECULAR_WEIGHT>
685.69

> <EXACT_MASS>
685.325584661

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9871949568074956

> <JCHEM_AVERAGE_POLARIZABILITY>
66.94696643167276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-10.894703407173973

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.832852993112347

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890794323920515

> <JCHEM_PKA_STRONGEST_BASIC>
10.415633547125266

> <JCHEM_POLAR_SURFACE_AREA>
390.36

> <JCHEM_REFRACTIVITY>
171.4565

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06827

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Viomycin

> <SYNONYMS>
Vinacetin A; Viomicina; Viomycin; Viomycine; Viomycinum

> <SALTS>
Viomycin sulfate

$$$$