588963
  -OEChem-10051721163D

 36 38  0     0  0  0  0  0  0999 V2000
    4.3347    0.0698    0.6918 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    2.1229    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.2421   -0.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    1.6033   -0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.9519    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.4263    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    2.0929    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    1.0330   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.1538   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    2.6110   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.1270    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    2.2009   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.5525   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.5262    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -3.2259    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    1.4230    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.3307   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.5143   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.4384   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -1.2329   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.8099    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.9234    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.4846   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.9297   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.4789    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.6008    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    2.7078   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    2.9185   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.9148   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -3.0981   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.0117   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -3.0716    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -4.3126    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.5190   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.2149   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -1.7856   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)

> <INCHI_KEY>
ACAKNPKRLPMONU-UHFFFAOYSA-N

> <FORMULA>
C16H16N2OS

> <MOLECULAR_WEIGHT>
284.376

> <EXACT_MASS>
284.098333834

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.005736258442504e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48791018093437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.271901187333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.364160917672116

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15322160859158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1895313304313446

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
82.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$