10104880
  -OEChem-10271711063D

 27 28  0     1  0  0  0  0  0999 V2000
    0.5387    1.6158   -0.2785 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    0.8194   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.4775   -0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -1.2677   -1.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.4692    0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3423    0.3163    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.5632    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.7791    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.7234   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.3059    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.4234    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    1.1660   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.9875   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    0.2941   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.2117   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.4736    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -1.7058    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    1.0090    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.4920    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -0.7076    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.3903   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -2.4303    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    2.1675   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.6569   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    0.6243   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -2.1107   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -1.2294   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(NC(O)=N)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)

> <INCHI_KEY>
CKVDCQYUEYONIA-UHFFFAOYSA-N

> <FORMULA>
C11H12N2OS

> <MOLECULAR_WEIGHT>
220.291

> <EXACT_MASS>
220.067033706

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.053460316962607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(1-benzothiophen-2-yl)ethyl]carbamimidic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.2951322963606446

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9548485564637685

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000455689

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
71.13149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(1-benzothiophen-2-yl)ethyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$