Mrv1533004241518432D          

 29 31  0  0  0  0            999 V2000
    0.8165    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    2.5339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 Cl  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002302

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S.ClH/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;/h3-13,24H,1-2H3,(H,22,23);1H

> <INCHI_KEY>
WDISRLXRMMTXEV-UHFFFAOYSA-N

> <FORMULA>
C21H20ClN3O3S

> <MOLECULAR_WEIGHT>
429.92

> <EXACT_MASS>
429.0913904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53409459645765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide hydrochloride

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.161621245666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.27732936399316

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.824812770876044

> <JCHEM_PKA_STRONGEST_BASIC>
8.444943738330952

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
107.69010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amsacrine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002302

> <NAME>
Amsacrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00276

> <DRUG_NAME>
Amsacrine

> <CAS_NUMBER>
54301-15-4

> <UNII>
U66HX4K4CO

$$$$