Mrv1909 11171900322D          

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M  END
> <DATABASE_ID>
DB00254

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t7-,10+,14+,15-,17-,22-/m0/s1

> <INCHI_KEY>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

> <FORMULA>
C22H24N2O8

> <MOLECULAR_WEIGHT>
444.4346

> <EXACT_MASS>
444.153265754

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.646934948494284

> <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

> <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>
3.2650498499118945

> <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>
DB00254

> <SECONDARY_ACCESSION_NUMBERS>
APRD00597

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Doxycycline

> <SYNONYMS>
5-hydroxy-α-6-deoxytetracycline; 6-alpha-deoxy-5-oxytetracycline; 6alpha-deoxy-5-oxytetracycline; 6α-deoxy-5-oxytetracycline; Anhydrous doxycycline; Doxiciclina; Doxycyclin; Doxycycline; Doxycycline (anhydrous); Doxycycline anhydrous; Doxycyclinum

> <PRODUCTS>
Acticlate; Acticlate CAP; Adoxa; Alodox; Alti-doxycycline - Tab 100mg; Alti-doxycycline-cap 100mg; Apo-doxy Cap 100mg; Apo-doxy Tabs 100mg; Apo-doxycycline Modified Release; Apo-doxycycline Mr; Apprilon; Atridox; BenoxylDoxy 30 Kit; BenoxylDoxy 60 Kit; BenzoDox 30 Kit; BenzoDox 60 Kit; Dom-doxycycline; Doryx; Doryx 100mg Cap; Doryx Mpc; Doxy 100; Doxy 100(tm) Doxycycline; Doxycin Cap 100mg; Doxycin Tab 100mg; Doxycyclate Hyclate; Doxycycline; Doxycycline Capsules; Doxycycline Hyclate; Doxycycline Hyclate Delayed Release; Doxycycline Monohydrate; Doxycycline Tablets; Doxycycline hyclate; Doxycycline-100 Cap 100mg USP; Doxytab; Jamp Doxycycline; Jamp Doxycycline Capsules; LymePak; M-doxycycline; Mondoxyne; Mondoxyne NL; Mondoxyne NL 100mg; Monodox; Morgidox; NicAzel Doxy Kit; Ntp-doxycycline Capsules; Ntp-doxycycline Tablets; Nu-doxycycline Cap 100mg; Nu-doxycycline Tab 100mg; Ocudox; Okebo; Oracea; PHL-doxycycline; PMS-doxycycline; Penta-doxycycline Tablets; Periostat; Prz-doxycycline; Ratio-doxycycline; Rho-doxycin - Cap 100mg; Rho-doxycin Tabs - 100mg; Rho-doxycycline - Cap 100mg; Rho-doxycycline - Tab 100mg; Sandoz Doxycycline; Targadox; Teva-doxycycline; Vibra-Tabs; Vibramycin Calcium; Vibramycin Cap 100mg; Vibramycin Hyclate; Vibramycin Inj; Vibramycin Monohydrate

> <INTERNATIONAL_BRANDS>
Doxy; Doxycin; Doxylin; Jenacyclin; Microdox; NicAzelDoxyKit; Nu-Doxycycline; Supracyclin; Vibramycin

> <SALTS>
Doxycycline calcium; Doxycycline hyclate; Doxycycline hydrochloride; Doxycycline monohydrate

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