15956613
  -OEChem-03032018503D

 55 57  0     1  0  0  0  0  0999 V2000
    5.0689    3.7388   -0.2181 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.9246    1.0500 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.2546    0.7595    0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.3675   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.9223    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.1558    2.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.9698   -0.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7181    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.5502    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.8691   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.7633   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -0.1357    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    0.1744    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    0.5807   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.2211    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.8348   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.1297    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    3.1784   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.4389   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.5123    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.0575    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -1.7304   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.5140    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -3.7563   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -0.7896    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    1.5039   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.1078    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    1.1858   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -4.5217   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1182   -0.1201   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    1.2272   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.4525   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.2007    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -1.9230    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    3.8532   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    4.0509   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    3.3119   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    3.0759   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -3.4094    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -3.7873    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -3.0446    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.3380   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -2.1497   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -0.7297   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -0.0879    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -3.8796   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -4.1288    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -1.5771    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    2.5248   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009   -2.1248    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543    1.9548   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -5.5890   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -4.1456   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -4.3903   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063   -0.3678   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
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 11 12  2  0  0  0  0
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 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
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 16 19  1  0  0  0  0
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 18 38  1  0  0  0  0
 21 39  1  0  0  0  0
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 22 42  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
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 25 27  1  0  0  0  0
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 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(CS(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H25BrN2O4S/c1-5-29-22(27)20-18(13-30(28)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

> <INCHI_KEY>
CTIGWEMWZSPYAS-UHFFFAOYSA-N

> <FORMULA>
C22H25BrN2O4S

> <MOLECULAR_WEIGHT>
493.42

> <EXACT_MASS>
492.071841

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0919603002531385

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67679336261912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[(benzenesulfinyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-1H-indole-3-carboxylate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.271313100008216

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.61666008060628

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.014211792724483

> <JCHEM_PKA_STRONGEST_BASIC>
9.77194506576618

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
125.89580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(benzenesulfinyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$