3000926
  -OEChem-10051720483D

 40 41  0     0  0  0  0  0  0999 V2000
    2.8178    3.2278   -0.2858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.0925    0.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.7308    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.9062   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.3724    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    1.8035    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -1.1119    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.4885    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    1.0526    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.8182   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.1080    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    2.9864   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.6047    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    2.6679   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    3.4185   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -1.7862    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.0409    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.4775   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -1.6463   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.8794    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883   -1.8799    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.6126   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    0.1899    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    2.1035   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    3.5808   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.2561    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.6923   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    4.3426   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -1.5240    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.9949    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.5863   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -2.1095   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -2.1087   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.6894    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -2.9276   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.2586   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -1.7717    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -2.6570   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.2963   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.0052   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
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 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
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 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCOC1=C(Cl)C=CC(NC(=S)C2=C(C)OC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

> <INCHI_KEY>
YZHIXLCGPOTQNB-UHFFFAOYSA-N

> <FORMULA>
C17H18ClNO2S

> <MOLECULAR_WEIGHT>
335.848

> <EXACT_MASS>
335.074677222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001416820300875484

> <JCHEM_AVERAGE_POLARIZABILITY>
35.484044067009506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.102426549666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848623287272233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878353927369753

> <JCHEM_POLAR_SURFACE_AREA>
34.4

> <JCHEM_REFRACTIVITY>
97.63170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$