11980903
  -OEChem-10051722103D

 57 60  0     0  0  0  0  0  0999 V2000
    3.2098    0.0744    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.7084    0.4934 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0116    2.0662   -0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.2546   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.5313    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -0.7934    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    0.6219    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.2281   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.1135   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.3729    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    0.7670    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -2.8302   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1083   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.7257   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    1.1065    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.6437   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.5926   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.4073    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -2.1194   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    2.0453    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    0.5415    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -2.3068    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    0.8259    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    1.3804   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    2.0267    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    3.1117   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.5138    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    2.0683   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.1350   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2158    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -3.6922    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -4.1449   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    1.1505   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.2313   -2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -1.9078   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -0.8047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.6831   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -2.2608    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -3.1105   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.2721    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    2.2913    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    2.7026    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    0.8296    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -2.7751    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -3.0874    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -1.5099    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    0.3454    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    1.3349   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    2.4692    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    1.0013    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0101    2.5923    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    3.9486   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    3.5227   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    2.7338   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    1.5657    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    2.5518   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600    2.6706   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB06816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QMHSXPLYMTVAMK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

> <INCHI_KEY>
QMHSXPLYMTVAMK-UHFFFAOYSA-N

> <FORMULA>
C26H28N3

> <MOLECULAR_WEIGHT>
382.53

> <EXACT_MASS>
382.227774334

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.309474810423765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.407420982528256

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
1.4831972911350026

> <JCHEM_POLAR_SURFACE_AREA>
12.049999999999999

> <JCHEM_REFRACTIVITY>
136.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrvinium

> <JCHEM_VEBER_RULE>
1

$$$$