Mrv1909 02212019102D          

 50 53  0  0  0  0            999 V2000
   -2.3521    0.7625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3521   -0.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6400   -1.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3275    1.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3353    2.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228    2.9501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0896    2.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -2.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2020   -3.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1050   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -2.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    3.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -3.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  1  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 15 31  1  0  0  0  0
 31 28  1  0  0  0  0
 19  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 32  1  6  0  0  0
 17 18  2  0  0  0  0
  4 33  1  1  0  0  0
 18 19  1  0  0  0  0
  2 34  1  1  0  0  0
 10 11  2  0  0  0  0
  1 35  1  6  0  0  0
 20 29  2  0  0  0  0
  6 36  1  1  0  0  0
 28 23  2  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
 19 38  1  6  0  0  0
 22 21  2  0  0  0  0
 34 39  1  0  0  0  0
 21 20  1  0  0  0  0
 39 40  2  0  0  0  0
 11 12  1  0  0  0  0
 39 41  1  0  0  0  0
  4  5  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 27 43  1  0  0  0  0
 11 13  1  0  0  0  0
 26 44  1  0  0  0  0
 44 13  1  0  0  0  0
 23 24  1  0  0  0  0
 15 45  1  6  0  0  0
  7  8  1  0  0  0  0
 38 46  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 13 14  2  0  0  0  0
 31 48  2  0  0  0  0
 25 26  1  0  0  0  0
 20 49  1  0  0  0  0
  1  4  1  0  0  0  0
  3 50  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11753

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

> <INCHI_KEY>
HJYYPODYNSCCOU-ODRIEIDWSA-N

> <FORMULA>
C37H47NO12

> <MOLECULAR_WEIGHT>
697.778

> <EXACT_MASS>
697.309825957

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4798843557907934

> <JCHEM_AVERAGE_POLARIZABILITY>
72.60376935991462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.174343761666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.531655338609067

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.09175134467209

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0787498224598797

> <JCHEM_POLAR_SURFACE_AREA>
201.30999999999997

> <JCHEM_REFRACTIVITY>
187.79820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11753

> <SECONDARY_ACCESSION_NUMBERS>
DB05378

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rifamycin

> <SYNONYMS>
Rifamicina; Rifamicine SV; Rifamycin; Rifamycin SV; Rifamycine; Rifamycinum; Rifomycin SV

> <PRODUCTS>
Aemcolo

> <SALTS>
Rifamycin sodium

$$$$