7060565
  -OEChem-10051720583D

 27 28  0     0  0  0  0  0  0999 V2000
    1.8498    0.3947    1.3660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -2.5408    0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.4626   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.7129   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -1.7230   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.7577   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.4803   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.8706    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    0.6775    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    1.8530    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.0619   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.9960   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -3.7615    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    0.6440    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -2.3007   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -1.5086   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -1.3885   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.7965    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -2.0123    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    0.6638    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    2.7543    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.3197   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    1.1962   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -3.5462   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -4.3735   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -4.3589    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.5211    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07196

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC1=CC=CC=C1C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3

> <INCHI_KEY>
MRKJJEJYTBOUTH-UHFFFAOYSA-N

> <FORMULA>
C12H13NS

> <MOLECULAR_WEIGHT>
203.303

> <EXACT_MASS>
203.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976724781967474

> <JCHEM_AVERAGE_POLARIZABILITY>
22.779666788847877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[2-(thiophen-2-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.955968047333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.632094233969672

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
61.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$