Mrv1718010091812102D          

 42 45  0  0  0  0            999 V2000
   -1.0716    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007    0.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  2  0  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  1  0  0  0
 18 35  1  0  0  0  0
 14 36  2  0  0  0  0
  1 37  1  0  0  0  0
 38  4  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 20 41  1  1  0  0  0
 16 42  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C=C(CNCC(C)(C)C)C(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])C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1

> <INCHI_KEY>
JEECQCWWSTZDCK-IQZGDKDPSA-N

> <FORMULA>
C29H40N4O7

> <MOLECULAR_WEIGHT>
556.66

> <EXACT_MASS>
556.289699644

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.01596721110642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-2.179127676827586

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.390927265363257

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.874852456421025

> <JCHEM_PKA_STRONGEST_BASIC>
10.54083543847632

> <JCHEM_POLAR_SURFACE_AREA>
176.66

> <JCHEM_REFRACTIVITY>
153.93049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omadacycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12455

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Omadacycline

> <SYNONYMS>
Amadacycline; Omadacycline

> <PRODUCTS>
Nuzyra

> <SALTS>
Omadacycline tosylate

$$$$