Mrv1909 10301918402D          

 44 47  0  0  0  0            999 V2000
    3.2354    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5021   -0.2138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.2138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3629   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6716    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    0.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    1.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 18  1  1  0  0  0  0
 23  1  2  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
  4  3  1  0  0  0  0
 27  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4 32  1  1  0  0  0
  6  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 35  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 16  7  1  0  0  0  0
  7 36  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14  9  2  0  0  0  0
 11 10  2  0  0  0  0
 29 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 28 12  1  0  0  0  0
 14 13  1  0  0  0  0
 26 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 22 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 25 17  1  0  0  0  0
 18 24  1  1  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00560

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C(O)=C(NC(=O)CNC(C)(C)C)C=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

> <INCHI_KEY>
FPZLLRFZJZRHSY-HJYUBDRYSA-N

> <FORMULA>
C29H39N5O8

> <MOLECULAR_WEIGHT>
585.6487

> <EXACT_MASS>
585.279863249

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.56323398222355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-3.8716469711281114

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.351721087130572

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.168151000454865

> <JCHEM_PKA_STRONGEST_BASIC>
8.96576120109409

> <JCHEM_POLAR_SURFACE_AREA>
205.75999999999996

> <JCHEM_REFRACTIVITY>
159.34309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00560

> <SECONDARY_ACCESSION_NUMBERS>
APRD01307

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tigecycline

> <SYNONYMS>
(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide; Tigeciclina; Tigecycline; Tigecyclinum

> <PRODUCTS>
Tigecycline; Tigecycline Accord; Tigecycline for Injection; Tygacil

$$$$