Mrv0541 02231214332D          
 
 34 37  0  0  1  0            999 V2000
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   17.9533  -10.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6558   -9.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2306   -9.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.6314  -10.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3578   -9.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5111   -9.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5467  -10.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2098  -11.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3508  -10.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6024  -11.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0845   -9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7986   -8.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7916  -10.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0599  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0859   -9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0825  -10.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7916  -11.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0771  -11.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3665  -10.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   -9.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503  -10.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8018   -7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6694   -7.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3998   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9292   -8.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   -8.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2245   -7.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208  -11.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
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  8  9  1  0  0  0  0
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  1  2  1  0  0  0  0
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  1  3  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  8 32  1  6  0  0  0
  2  6  1  0  0  0  0
  4 33  1  6  0  0  0
  3  7  1  0  0  0  0
  2 34  1  6  0  0  0
  4  8  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00254

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doxycycline

> <SYNONYMS>
Doxcycline anhydrous; Doxycycline Hyclate; Doxycycline Monohydrate; Doxytetracycline

> <BRANDS>
Alti-Doxycycline; Apo-Doxy; Atridox; Doryx; Doxy 100; Doxy-Caps; Doxy-Lemmon; Doxychel; Doxychel Hyclate; Doxycin; Doxylin; Doxytec; Jenacyclin; Monodox; Novo-Doxylin; Nu-Doxycycline; Oracea; Periostat; Supracyclin; Vibra-Tabs; Vibramycin

> <CHEMICAL_FORMULA>
C22H24N2O8

> <MOLECULAR_WEIGHT>
444.4346

> <EXACT_MASS>
444.153265754

> <IUPAC_NAME>
(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

> <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>
InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N

> <SMILES>
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
4.67

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-3.4

> <ALOGPS_LOGS>
-2.9

> <JCHEM_POLARIZABILITY>
42.88

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
113.89

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

$$$$