Mrv1909 01232000142D          

 36 38  0  0  1  0            999 V2000
    5.5171    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0498   -0.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3791    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.4829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0935   -0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3791   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4788   -1.5794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -1.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
 12 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 10 29  1  1  0  0  0
 14 30  1  1  0  0  0
 19 31  1  1  0  0  0
 13 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 11 35  1  1  0  0  0
 11 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001148

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1

> <INCHI_KEY>
CBHYYLPALVVVEY-MRFRVZCGSA-N

> <FORMULA>
C22H24Cl2N2O8

> <MOLECULAR_WEIGHT>
515.34

> <EXACT_MASS>
514.0909711

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5427778738315601

> <JCHEM_AVERAGE_POLARIZABILITY>
46.011106776616295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.8981170487198917

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.011157126883931

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9854296039033854

> <JCHEM_PKA_STRONGEST_BASIC>
9.043365094975377

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
118.99309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlortetracycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001148

> <NAME>
Chlortetracycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB09093

> <DRUG_NAME>
Chlortetracycline

> <CAS_NUMBER>
64-72-2

> <UNII>
O1GX33ON8R

$$$$