25052630
  -OEChem-10051722453D

 49 52  0     1  0  0  0  0  0999 V2000
   -3.2308    3.8772   -0.0690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496   -2.4980    2.3574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -3.0026   -2.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.4236    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    2.0880    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    4.2483   -0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.3404   -0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.8387    0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7090    0.5209   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.8544    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.2138   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -0.6258   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.0577   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -1.0204    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    3.3891   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.5060   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.4913   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -1.2989   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -2.0973    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -2.3657   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024   -2.7669    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    0.7482   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.4253   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -0.8215    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.1163   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -1.9087    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -2.2036   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -2.5997    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.0151    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    1.3559   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.2607   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    1.1043    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    1.5836    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.3271   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.5655    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    3.9870   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    2.2210    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.9665   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    5.2516   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.9977   -2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -0.1178    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -3.6010    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    1.2549   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    1.4766    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.2925    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -0.8187   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623   -2.2175    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -2.7421   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222   -3.4463    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(F)=C2OC[C@@H](CC2=C1)N1C(=S)NC=C1CCNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1

> <INCHI_KEY>
ZSSLCFLHEFXANG-GOSISDBHSA-N

> <FORMULA>
C21H21F2N3OS

> <MOLECULAR_WEIGHT>
401.48

> <EXACT_MASS>
401.137339808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2746299040797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzylamino)ethyl]-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.8467839472158745

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.346742493070083

> <JCHEM_PKA_STRONGEST_BASIC>
8.978976058726795

> <JCHEM_POLAR_SURFACE_AREA>
36.53

> <JCHEM_REFRACTIVITY>
110.46989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(benzylamino)ethyl]-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-3H-imidazole-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$