Mrv1909 11211903052D          

 36 40  0  0  1  0            999 V2000
    4.6378    3.6426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    4.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.8895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2231   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -1.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 25  1  0  0  0  0
 20 24  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
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002089

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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);1H/t18-;/m0./s1

> <INCHI_KEY>
NYQIEYDJYFVLPO-FERBBOLQSA-N

> <FORMULA>
C28H29ClN4O3

> <MOLECULAR_WEIGHT>
505.02

> <EXACT_MASS>
504.1928185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <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 hydrochloride

> <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>
DBSALT002089

> <NAME>
Ruboxistaurin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11829

> <DRUG_NAME>
Ruboxistaurin

> <CAS_NUMBER>
169939-93-9

> <UNII>
6496V4OCZN

$$$$