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
   17.2132  -10.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
   20.7830  -10.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0771  -11.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   14.3665  -11.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6694   -7.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9526   -7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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M  END
> <DATABASE_ID>
T3D3950

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=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_AVERAGE_POLARIZABILITY>
42.88236658408105

> <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>
-3.4356368980531804

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.674903996767855

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2352759547193397

> <JCHEM_PKA_STRONGEST_BASIC>
7.751996038861081

> <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>
vibramycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3950

> <NAME>
Doxycycline

> <CAS>
564-25-0

> <SYNONYMS>
(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; 5-Hydroxy-alpha-6-deoxytetracycline; 6-alpha-deoxy-5-oxytetracycline; 6alpha-Deoxy-5-oxytetracycline; 6α-deoxy-5-oxytetracycline; Adoxa; Alodox; Atridox; Doryx; Doxcycline anhydrous; Doxiciclina; Doxy; Doxycin; Doxycyclin; Doxycycline (anhydrous); Doxycycline Hyclate; Doxycycline Monohydrate; Doxycyclinum; Doxylin; Doxytetracycline; Jenacyclin; Microdox; Monodox; Morgidox; NicAzelDoxyKit; Nu-Doxycycline; Ocudox; Oracea; Periostat; Supracyclin; Vibra-Tabs; Vibramycin

> <TYPES>
Organic Compound; Drug; Antimalarial; Anti-Bacterial Agent; Metabolite; Synthetic Compound; Tetracycline

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