Mrv1909 11211903042D          

 35 40  0  0  0  0            999 V2000
   -0.6668    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    2.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -0.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7950   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  6 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 19 23  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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 35  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11829

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

> <INCHI_KEY>
ZCBUQCWBWNUWSU-SFHVURJKSA-N

> <FORMULA>
C28H28N4O3

> <MOLECULAR_WEIGHT>
468.5469

> <EXACT_MASS>
468.216140782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <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

> <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>
1

> <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>
DB11829

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ruboxistaurin

> <SYNONYMS>
Ruboxistaurin

> <SALTS>
Ruboxistaurin hydrochloride; Ruboxistaurin mesylate

$$$$