Mrv0541 02231214462D          
 
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    9.7115  -11.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573  -10.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00560

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

> <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>
InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
61.77099990875321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
585.279863249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39N5O8

> <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>
-5.147120985493273

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
585.6487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.017413502398503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.25205672085714514

> <JCHEM_PKA_STRONGEST_BASIC>
8.761190986995604

> <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

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tigecycline

> <SYNONYMS>
Tigeciclina; Tigecycline; Tigecyclinum

> <BRANDS>
Tygacil

$$$$