Mrv1652301121721432D          

 33 35  0  0  0  0            999 V2000
    0.4161   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -2.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    0.0000    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  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
  9 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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002166

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCNC1=CC=CN=C1N1CCN(CC1)C(=O)C1=CC2=CC(OC)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2.CH4O3S/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19;1-5(2,3)4/h4-8,13-14,22,24H,3,9-12H2,1-2H3;1H3,(H,2,3,4)

> <INCHI_KEY>
HKPKBPALSLUFFM-UHFFFAOYSA-N

> <FORMULA>
C22H29N5O5S

> <MOLECULAR_WEIGHT>
475.56

> <EXACT_MASS>
475.188940228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93324425575904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-2-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-amine; methanesulfonic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.0769410656666674

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503905547716638

> <JCHEM_PKA_STRONGEST_BASIC>
6.884168909560549

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
112.00460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atevirdine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002166

> <NAME>
Atevirdine Mesylate

> <DRUG_DRUGBANK_ID>
DB12264

> <DRUG_NAME>
Atevirdine

> <CAS_NUMBER>
138540-32-6

> <UNII>
A948D8673W

$$$$