Mrv1652302241718332D          

 41 43  0  0  1  0            999 V2000
    1.5055   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -2.5781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6780   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3925    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1070   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 11 12  2  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 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
 18 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  1  0  0  0
 32 38  1  1  0  0  0
 31 39  1  1  0  0  0
 30 40  1  6  0  0  0
 29 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002301

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.COC1=CC(NS(C)(=O)=O)=CC=C1NC1=C2C=CC=CC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S.C6H12O7/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-13,24H,1-2H3,(H,22,23);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1

> <INCHI_KEY>
XXNAQBNJPZNRSZ-IFWQJVLJSA-N

> <FORMULA>
C27H31N3O10S

> <MOLECULAR_WEIGHT>
589.62

> <EXACT_MASS>
589.173015384

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
41.667153271792316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.161621245666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.27732936399316

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.824812770876036

> <JCHEM_PKA_STRONGEST_BASIC>
8.444943738330952

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
107.6901

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amsacrine gluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002301

> <NAME>
Amsacrine gluconate

> <DRUG_DRUGBANK_ID>
DB00276

> <DRUG_NAME>
Amsacrine

> <CAS_NUMBER>
80277-07-2

> <UNII>
M4P91439UZ

$$$$