1283486
  -OEChem-03032018523D

 56 58  0     0  0  0  0  0  0999 V2000
    4.8988    3.9298   -0.2197 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.5993    0.7575 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -2.4857   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.9985    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    2.0178    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -0.3832    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -2.0598    1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.7914   -0.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -1.5411    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.5118    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.5515   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.7962   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -0.2627   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    0.2585   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.2424    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -1.1103    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    2.8288   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.2656    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9339   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.5382   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -1.6437    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    0.2808    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -2.8365    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -1.6139   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410   -0.9924    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    1.3102   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -3.8914   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691   -1.2437    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6273    1.0587   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1624   -0.2181   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -4.6310   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.8037   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.8233   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -1.0433    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -1.8743    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    3.8200   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    3.5628   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    3.5009   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.6269   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -3.1355    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -3.6277    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.7761    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -2.2914   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.9841   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.6388   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -1.8051    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    2.3085   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.1703    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -4.0972   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -4.2116    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -2.2385    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444    1.8567   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1961   -0.4141   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -5.7107   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -4.3046   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -4.4170   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)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>
JFYQRVBFTIWYAP-UHFFFAOYSA-N

> <FORMULA>
C22H25BrN2O5S

> <MOLECULAR_WEIGHT>
509.42

> <EXACT_MASS>
508.066756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09142421675644474

> <JCHEM_AVERAGE_POLARIZABILITY>
49.16808210004088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.3791873225044595

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.60353538591776

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.013877589363456

> <JCHEM_PKA_STRONGEST_BASIC>
9.665132564124447

> <JCHEM_POLAR_SURFACE_AREA>
88.84

> <JCHEM_REFRACTIVITY>
124.95859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-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

$$$$