Mrv1909 11211903062D          

 40 44  0  0  1  0            999 V2000
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    5.1436    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    3.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
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 36 37  1  1  0  0  0
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 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002088

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CN(C)C[C@@H]1CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N4O3.CH4O3S/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;1-5(2,3)4/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H3,(H,2,3,4)/t18-;/m0./s1

> <INCHI_KEY>
DUHQBKLTAVUXFF-FERBBOLQSA-N

> <FORMULA>
C29H32N4O6S

> <MOLECULAR_WEIGHT>
564.66

> <EXACT_MASS>
564.20425594

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.162776070885386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione; methanesulfonic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.97802764225088

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761605430538793

> <JCHEM_PKA_STRONGEST_BASIC>
8.746934643720412

> <JCHEM_POLAR_SURFACE_AREA>
68.5

> <JCHEM_REFRACTIVITY>
135.85119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002088

> <NAME>
Ruboxistaurin mesylate

> <DRUG_DRUGBANK_ID>
DB11829

> <DRUG_NAME>
Ruboxistaurin

> <CAS_NUMBER>
192050-59-2

> <UNII>
6V860VW8AO

$$$$