Mrv0541 02231217552D          

 60 65  0  0  1  0            999 V2000
    4.1566   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -3.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9602   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -3.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2201   -4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -6.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -5.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -7.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -3.6257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2891   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -4.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9311   -3.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3943   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -1.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7280   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872   -5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   -6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994   -5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  6  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
 23 55  1  1  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04805

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]2CCCN2C1=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>
InChIKey=FEPMHVLSLDOMQC-CPKGNLGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
83.68029239792762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
823.354090823

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H49N7O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6R,12S,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[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8531505056666662

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
823.8901

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.453010859469138

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529841701905064

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727269020165608

> <JCHEM_POLAR_SURFACE_AREA>
224.72

> <JCHEM_REFRACTIVITY>
213.2371999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
virginiamycin factor S1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Virginiamycin factor S1

$$$$