Mrv1909 11171900372D          

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M  END
> <DATABASE_ID>
DBSALT001956

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]12[C@@H](C)C3=CC=CC(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])[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1

> <INCHI_KEY>
XQTWDDCIUJNLTR-CVHRZJFOSA-N

> <FORMULA>
C22H26N2O9

> <MOLECULAR_WEIGHT>
462.455

> <EXACT_MASS>
462.163830425

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.643056567849676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-3.337123924710148

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.398375585243604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2650498499118905

> <JCHEM_PKA_STRONGEST_BASIC>
8.330412805054982

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
113.89189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001956

> <NAME>
Doxycycline monohydrate

> <DRUG_DRUGBANK_ID>
DB00254

> <DRUG_NAME>
Doxycycline

> <CAS_NUMBER>
17086-28-1

> <UNII>
N12000U13O

$$$$