Mrv1909 02102016512D          

 36 39  0  0  1  0            999 V2000
   11.1613   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0192   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -10.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7337   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -9.5509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4481  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -11.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -9.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915  -10.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7324  -11.2008    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  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
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C(O)=C(O)C=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O8/c1-25(2)11-7-12(27)17(28)14-9(11)5-8-6-10-16(26(3)4)19(30)15(22(24)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,27-28,30-31,34H,5-6H2,1-4H3,(H2,24,33)/t8-,10-,16-,23-/m0/s1

> <INCHI_KEY>
LDKLZNWFPCMUDZ-IRDJJEOVSA-N

> <FORMULA>
C23H27N3O8

> <MOLECULAR_WEIGHT>
473.482

> <EXACT_MASS>
473.179814841

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0411174741147047

> <JCHEM_AVERAGE_POLARIZABILITY>
46.66000471859226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,9,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.8303729893050362

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.556475672800283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1409265429999484

> <JCHEM_PKA_STRONGEST_BASIC>
8.808155055554996

> <JCHEM_POLAR_SURFACE_AREA>
184.86

> <JCHEM_REFRACTIVITY>
124.52109999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03011

> <NAME>
9-hydroxyminocycline

> <UNII>
91VXZ9652N

$$$$