Mrv1909 01202018472D          

 34 34  0  0  0  0            999 V2000
    2.6303    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    2.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    2.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -1.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.6247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.6316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  8 10  2  0  0  0  0
 15 17  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  CHG  2  19   1  34  -1
M  END
> <DATABASE_ID>
DBSALT002914

> <DATABASE_NAME>
drugbank

> <SMILES>
CS([O-])(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O5.CH4O3S/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22;1-5(2,3)4/h3-10H,11-12H2,1-2H3,(H4,21,22,23);1H3,(H,2,3,4)

> <INCHI_KEY>
FSEKIHNIDBATFG-UHFFFAOYSA-N

> <FORMULA>
C21H26N4O8S

> <MOLECULAR_WEIGHT>
494.52

> <EXACT_MASS>
494.147134987

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9718101129738014

> <JCHEM_AVERAGE_POLARIZABILITY>
42.24475435300906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({4-[(4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenoxy)carbonyl]phenyl}amino)methylidene]azanium methanesulfonate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.510709413666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.543584979653467

> <JCHEM_PKA_STRONGEST_BASIC>
8.53748808272387

> <JCHEM_POLAR_SURFACE_AREA>
136.55

> <JCHEM_REFRACTIVITY>
118.57159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002914

> <NAME>
Camostat mesilate

> <DRUG_DRUGBANK_ID>
DB13729

> <DRUG_NAME>
Camostat

> <CAS_NUMBER>
59721-29-8

> <UNII>
451M50A1EQ

$$$$