Mrv1909 11171900332D          

 36 37  0  0  0  0            999 V2000
    4.8098    0.9532    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.8429    1.8946    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7480    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1097    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    0.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3953    0.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1770    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1770    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8242    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    2.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 22  1  1  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  1  0  0  0  0
 19  8  2  0  0  0  0
 25  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20 10  2  0  0  0  0
 16 11  1  0  0  0  0
 11 35  1  1  0  0  0
 14 11  1  0  0  0  0
 12 18  1  1  0  0  0
 21 13  2  0  0  0  0
 15 13  1  0  0  0  0
 14 26  1  1  0  0  0
 16 15  1  0  0  0  0
 28 15  2  0  0  0  0
 16 29  1  1  0  0  0
 23 17  1  0  0  0  0
 27 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 30 21  1  0  0  0  0
 32 21  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  2  0  0  0  0
M  CHG  2   1   2   2   2
M  END
> <DATABASE_ID>
DBSALT001217

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[Ca++].[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=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/C22H24N2O8.2Ca/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);;/q;2*+2/t7-,10+,14+,15-,17-,22-;;/m0../s1

> <INCHI_KEY>
IYECPECUTCOMMD-QFWOMMJSSA-N

> <FORMULA>
C22H24Ca2N2O8

> <MOLECULAR_WEIGHT>
524.594

> <EXACT_MASS>
524.0762532

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.643056567849676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium (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>
-3.337123924710148

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.398375585243604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2650498499118905

> <JCHEM_PKA_STRONGEST_BASIC>
8.330412805054982

> <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>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001217

> <NAME>
Doxycycline calcium

> <DRUG_DRUGBANK_ID>
DB00254

> <DRUG_NAME>
Doxycycline

> <CAS_NUMBER>
94088-85-4

> <UNII>
8ZL07I20SB

$$$$