28446253
  -OEChem-10061700263D

 54 56  0     0  0  0  0  0  0999 V2000
   -5.5566    1.5970   -0.7336 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.8726    0.4364 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.5206    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -1.2431   -0.7324 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.3508    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    2.3116    1.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -2.4587   -1.2012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.2419    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -0.7357    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.5726    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -2.1777   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.2090    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    1.4964    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -0.3467   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.9761    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    2.0251    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    0.9888   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    3.7448    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -3.9024   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -2.0129   -2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.9281    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    1.5838   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -2.6671    2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    1.4643   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.6975   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -3.1601    3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.4585   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.3084   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.4278   -2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -2.4593    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -2.8821   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.9101   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    3.0181    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    2.7128    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.2111    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.0893    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    3.9987    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    4.2243    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -4.5238   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -4.0042   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -4.1528   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -2.5213   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.9257   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2924   -3.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -3.4537    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -2.3897    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.1480   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    0.7740    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.3753    4.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -3.4221    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -4.0378    4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3643   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.9997   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.2120   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB13609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)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>
KCFYEAOKVJSACF-UHFFFAOYSA-N

> <FORMULA>
C22H25BrN2O3S

> <MOLECULAR_WEIGHT>
477.42

> <EXACT_MASS>
476.076927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1741952226716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
3.7535346969552537

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.014011757913107

> <JCHEM_PKA_STRONGEST_BASIC>
9.872697264395699

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
124.41369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$