Mrv1909 05082120192D          

 37 40  0  0  1  0            999 V2000
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   -2.1514    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.1887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    3.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  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  1  1  0  0  0
  8  9  1  0  0  0  0
  8 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
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
  1 28  2  0  0  0  0
 28 29  1  0  0  0  0
 26  3  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 31 36  2  0  0  0  0
  4 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05546

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=CC=C(Cl)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1

> <INCHI_KEY>
PGXYIBJJCLWJST-MUUNZHRXSA-N

> <FORMULA>
C31H33ClN2O3

> <MOLECULAR_WEIGHT>
517.07

> <EXACT_MASS>
516.2179706

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981928171776355

> <JCHEM_AVERAGE_POLARIZABILITY>
56.10176305685604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.272893982000001

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.74220784533262

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
150.44809999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05546

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-743921

$$$$