Mrv1909 01232000172D          

 71 76  0  0  0  0            999 V2000
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    2.0640    0.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3325    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -0.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7684   -0.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7684    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2223    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0640   -0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1055   -4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2022   -4.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3740   -5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -5.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8099   -5.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5279   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -5.7293    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5279   -4.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -3.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -3.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -4.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -6.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -6.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -6.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -6.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -6.4518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -3.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34  5  2  0  0  0  0
 35  3  1  0  0  0  0
  2 36  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 15  2  1  0  0  0  0
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 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 16 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 15 28  1  1  0  0  0
 13 29  1  1  0  0  0
  4 13  1  0  0  0  0
 12 30  1  6  0  0  0
 12 31  1  1  0  0  0
 11  6  2  0  0  0  0
 32 10  1  0  0  0  0
 33  7  1  0  0  0  0
 38 37  1  0  0  0  0
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 45 46  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 37  1  0  0  0  0
 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
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 56 55  2  0  0  0  0
 57 54  1  0  0  0  0
 58 57  2  0  0  0  0
 59 57  1  0  0  0  0
 51 60  1  1  0  0  0
 61 60  1  0  0  0  0
 62 60  1  0  0  0  0
 50 63  1  1  0  0  0
 48 64  1  1  0  0  0
 39 48  1  0  0  0  0
 47 65  1  6  0  0  0
 47 66  1  1  0  0  0
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 67 45  1  0  0  0  0
 68 42  1  0  0  0  0
 69 40  2  0  0  0  0
 70 38  1  0  0  0  0
 37 71  1  1  0  0  0
M  CHG  3   1   2  18  -1  53  -1
M  END
> <DATABASE_ID>
DBSALT001647

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[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(C(Cl)=CC=C1O)[C@@]3(C)O.[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(C(Cl)=CC=C1O)[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/2C22H23ClN2O8.Ca/c2*1-21(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;/h2*4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);/q;;+2/p-2/t2*7-,8-,15-,21-,22-;/m00./s1

> <INCHI_KEY>
BRXWPGYMDYZZNU-NAUDNZITSA-L

> <FORMULA>
C44H44CaCl2N4O16

> <MOLECULAR_WEIGHT>
995.83

> <EXACT_MASS>
994.1755277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5427778738315605

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18752654717756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((1S,4aS,11S,11aS,12aS)-3-carbamoyl-10-chloro-1-(dimethylamino)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate)

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-2.8981170487198917

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.011157126883931

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9854296039033876

> <JCHEM_PKA_STRONGEST_BASIC>
9.043365094975377

> <JCHEM_POLAR_SURFACE_AREA>
184.45

> <JCHEM_REFRACTIVITY>
129.54339999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlortetracycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001647

> <NAME>
Chlortetracycline calcium complex

> <DRUG_DRUGBANK_ID>
DB09093

> <DRUG_NAME>
Chlortetracycline

> <CAS_NUMBER>
57122-99-3

> <UNII>
NR4B2SX17S

$$$$