Mrv1572004111622392D          

 63 68  0  0  0  0            999 V2000
    2.4601   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0280   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2030   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7564   -2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.6712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0360   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4174    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4503   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.6712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4174    1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9968    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716    1.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    2.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 51 13  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  1  0  0  0
 18 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  2  0  0  0  0
 19 51  1  0  0  0  0
 24 19  1  0  0  0  0
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 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 28 34  1  6  0  0  0
 35 29  1  0  0  0  0
 36 29  2  0  0  0  0
 31 30  1  0  0  0  0
 37 33  1  0  0  0  0
 33 38  1  6  0  0  0
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 39 37  1  0  0  0  0
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 53 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  2  0  0  0  0
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  7 54  1  6  0  0  0
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 57 56  1  0  0  0  0
 58 56  2  0  0  0  0
 59 57  2  0  0  0  0
 60 58  1  0  0  0  0
 61 59  1  0  0  0  0
 61 60  2  0  0  0  0
 55 56  1  0  0  0  0
 19 62  1  6  0  0  0
  2 63  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04805

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1

> <INCHI_KEY>
FEPMHVLSLDOMQC-IYPFLVAKSA-N

> <FORMULA>
C43H49N7O10

> <MOLECULAR_WEIGHT>
823.904

> <EXACT_MASS>
823.354090806

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.42482392049754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8531505056666662

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.413221421039678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529835283668631

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727269020072876

> <JCHEM_POLAR_SURFACE_AREA>
224.72

> <JCHEM_REFRACTIVITY>
213.2372

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
virginiamycin S1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Virginiamycin S1

> <SYNONYMS>
Staphylomycin S; Staphylomycin S1; Virginiamycin factor S; Virginiamycin factor S1

$$$$