Mrv1909 01232000132D          

 35 38  0  0  0  0            999 V2000
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   -3.5775    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4341   -0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0051    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7093   -0.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0051   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8631   -1.4414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  5 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  9 28  1  1  0  0  0
 13 29  1  1  0  0  0
 18 30  1  1  0  0  0
 12 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 10 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09093

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t7-,8-,15-,21-,22-/m0/s1

> <INCHI_KEY>
CYDMQBQPVICBEU-XRNKAMNCSA-N

> <FORMULA>
C22H23ClN2O8

> <MOLECULAR_WEIGHT>
478.88

> <EXACT_MASS>
478.114293429

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0417979757622962

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60867277116377

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <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>
DB09093

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Chlortetracycline

> <SYNONYMS>
Chlortetracycline; Chlortétracycline; Chlortetracyclinum; Clortetraciclina

> <PRODUCTS>
Aureomycin - Ont Top 3%; Aureomycin Ont 3%; Aureomycin Ont Oph 1%

> <INTERNATIONAL_BRANDS>
Aueromycin

> <SALTS>
Chlortetracycline bisulfate; Chlortetracycline calcium complex; Chlortetracycline hydrochloride

$$$$