Mrv1718010091812122D          

 53 56  0  0  0  0            999 V2000
    6.2242    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.3855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7691    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6599    0.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3743    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0888   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -1.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -1.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3991    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
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 32 45  1  1  0  0  0
 29 46  1  0  0  0  0
 25 47  2  0  0  0  0
 12 48  1  0  0  0  0
 49 15  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 31 52  1  1  0  0  0
 27 53  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002607

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[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.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1

> <INCHI_KEY>
SETFNHZTVGTBHC-XGLFQKEBSA-N

> <FORMULA>
C36H48N4O10S

> <MOLECULAR_WEIGHT>
728.86

> <EXACT_MASS>
728.309114936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
59.608196029177364

> <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; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-2.179127676827586

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <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>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omadacycline; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002607

> <NAME>
Omadacycline tosylate

> <DRUG_DRUGBANK_ID>
DB12455

> <DRUG_NAME>
Omadacycline

> <CAS_NUMBER>
1075240-43-5

> <UNII>
5658Y89YCD

$$$$