Mrv1718001051817252D          

 40 40  0  0  0  0            999 V2000
   -2.9288    1.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    3.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    4.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    4.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    5.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.1943    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -5.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -4.6801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -3.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -4.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -4.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -5.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -4.6801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -3.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -4.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -4.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002613

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CS(O)(=O)=O.CS(O)(=O)=O.COC1=CC=C2N(C=C(CN3CCN(C)CC3)C2=C1)S(=O)(=O)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN3O3S.2CH4O3S.H2O/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22;2*1-5(2,3)4;/h3-8,13,15H,9-12,14H2,1-2H3;2*1H3,(H,2,3,4);1H2

> <INCHI_KEY>
XKDCUJBWVGDNSH-UHFFFAOYSA-N

> <FORMULA>
C23H34BrN3O10S3

> <MOLECULAR_WEIGHT>
688.62

> <EXACT_MASS>
687.058971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58134491807036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-bromobenzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole bis(methanesulfonic acid) hydrate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.4009795376666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.789772167864627

> <JCHEM_POLAR_SURFACE_AREA>
54.78

> <JCHEM_REFRACTIVITY>
118.84360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-bromobenzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole bis(methanesulfonic acid) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002613

> <NAME>
SUVN-502 dimesylate monohydrate

> <DRUG_DRUGBANK_ID>
DB06140

> <DRUG_NAME>
SUVN-502

> <CAS_NUMBER>
1791396-45-6

> <UNII>
9816MUD84T

$$$$