Mrv1909 11171900482D          

 37 40  0  0  0  0            999 V2000
    0.3417    0.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0777    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -0.2102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5235   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -0.6308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0777   -0.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0514   -0.6308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3679   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -1.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 22  1  1  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
 12  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 10  3  2  0  0  0  0
 24  4  1  0  0  0  0
 18  5  2  0  0  0  0
  9  6  1  0  0  0  0
 19  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
  7 34  1  1  0  0  0
 11  8  1  0  0  0  0
 16  8  1  0  0  0  0
  9  8  2  0  0  0  0
 17  9  1  0  0  0  0
 13 10  1  0  0  0  0
 25 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 20  1  1  0  0  0
 21 15  1  0  0  0  0
 23 15  2  0  0  0  0
 26 16  2  0  0  0  0
 29 16  1  0  0  0  0
 27 17  2  0  0  0  0
 30 17  1  0  0  0  0
 32 20  1  0  0  0  0
 33 20  1  0  0  0  0
 28 21  1  0  0  0  0
 27 26  1  0  0  0  0
 31 28  1  0  0  0  0
 11 35  1  1  0  0  0
 11 36  1  0  0  0  0
 12 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00453

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

> <INCHI_KEY>
GJGDLRSSCNAKGL-KMVLDZISSA-N

> <FORMULA>
C23H25ClN2O9

> <MOLECULAR_WEIGHT>
508.906

> <EXACT_MASS>
508.124858115

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7863050787691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.254950234710438

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.017062839638681

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.95261521358797

> <JCHEM_PKA_STRONGEST_BASIC>
9.04467356226772

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
124.99159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00453

> <SECONDARY_ACCESSION_NUMBERS>
APRD00343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clomocycline

> <SYNONYMS>
Chlormethylenecycline; Clomociclina; Clomocyclina; Clomocycline; Clomocyclinum

$$$$