Mrv1652301121721432D          

 39 41  0  0  1  0            999 V2000
    2.2688    2.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9157    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -0.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3922   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -2.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    1.5159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  1  0  0  0
 22 30  1  0  0  0  0
 21 31  1  0  0  0  0
  3 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002149

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CS(O)(=O)=O.CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=C(F)C(C)=C4CC[C@H](N)C3=C14)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1

> <INCHI_KEY>
FXQZOHBMBQTBMJ-MWPGLPCQSA-N

> <FORMULA>
C25H30FN3O9S

> <MOLECULAR_WEIGHT>
567.59

> <EXACT_MASS>
567.168678895

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45622663833406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione methanesulfonic acid dihydrate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5463592409999998

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71335536578462

> <JCHEM_PKA_STRONGEST_BASIC>
9.52181112090293

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
115.80429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione methanesulfonic acid dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002149

> <NAME>
Exatecan Mesylate

> <DRUG_DRUGBANK_ID>
DB12185

> <DRUG_NAME>
Exatecan

> <CAS_NUMBER>
197720-53-9

> <UNII>
D2VJ1CC26Q

$$$$