Mrv1652301121721402D          

 31 33  0  0  0  0            999 V2000
   -1.4491    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -2.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -1.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -2.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    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  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002008

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.COC1=CC(CC2=CN=C(N)N=C2N)=C2C=CC(OC2=C1OC)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3.CH4O3S/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2;1-5(2,3)4/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23);1H3,(H,2,3,4)

> <INCHI_KEY>
BQCQVDMEHSONNK-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O6S

> <MOLECULAR_WEIGHT>
450.51

> <EXACT_MASS>
450.157305747

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
37.528793587903124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine; methanesulfonic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172129

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iclaprim; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002008

> <NAME>
Iclaprim Mesylate

> <DRUG_DRUGBANK_ID>
DB06358

> <DRUG_NAME>
Iclaprim

> <CAS_NUMBER>
474793-41-4

> <UNII>
7U972CJ5AT

$$$$