Mrv1572004051619092D          

 36 38  0  0  0  0            999 V2000
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   -0.1161   -0.8895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8103    0.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6162    0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8278   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.0522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8173    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    1.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -2.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0463    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.3330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
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  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 22 24  1  0  0  0  0
 30 31  2  0  0  0  0
  1 33  1  6  0  0  0
  8 34  1  6  0  0  0
 16 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016382

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1

> <INCHI_KEY>
UBDNTYUBJLXUNN-IFLJXUKPSA-N

> <FORMULA>
C22H25ClN2O9

> <MOLECULAR_WEIGHT>
496.9

> <EXACT_MASS>
496.1248581

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.218888290245594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-4.5013489734732826

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.957388085273197

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842774671640649

> <JCHEM_PKA_STRONGEST_BASIC>
7.413124695057921

> <JCHEM_POLAR_SURFACE_AREA>
201.85

> <JCHEM_REFRACTIVITY>
115.39819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxytetracycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxytetracycline hydrochloride

> <CAS>
2058-46-0

> <SYNONYMS>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

$$$$