10073773
  -OEChem-01051815263D

 53 56  0     0  0  0  0  0  0999 V2000
   -0.3742    3.0427    0.5455 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    1.1694   -1.6921 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.4406   -2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    2.3517   -2.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -4.8298    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    0.0135   -0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.4370    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    0.0445   -1.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.4233    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.2214   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.1771   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.6706    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    1.0264   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.9209   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -1.7823   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -1.1502   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.1891   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    2.6289    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -3.0387    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.7140   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -3.6149    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.6925   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.9611    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.4667    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    1.2884   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    2.8496    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    1.6712    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    2.4517    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -5.4473    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -0.3886    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.6755    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.4636   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -1.0740   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -2.0301   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.4552   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.5244    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    1.9113    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    0.7917   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    1.8380   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    1.0588   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.9049    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    3.4883    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    2.4354    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -3.5045    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.2430   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -3.4249    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.6894   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    3.4576    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    1.3634    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    2.7499    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -6.4030    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -4.8543    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -5.6772    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 16  1  0  0  0  0
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 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2N(C=C(CN3CCN(C)CC3)C2=C1)S(=O)(=O)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3

> <INCHI_KEY>
GWCYPEHWIZXYFZ-UHFFFAOYSA-N

> <FORMULA>
C21H24BrN3O3S

> <MOLECULAR_WEIGHT>
478.41

> <EXACT_MASS>
477.072176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57302600297976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-bromobenzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.4009795376666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.789772167864627

> <JCHEM_POLAR_SURFACE_AREA>
54.78

> <JCHEM_REFRACTIVITY>
118.84360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-bromobenzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole

> <JCHEM_VEBER_RULE>
0

$$$$