62309
  -OEChem-10051719363D

 53 55  0     1  0  0  0  0  0999 V2000
    6.0822    1.1163   -1.2019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -1.6537   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.1975    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.6242    0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.7803    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.9010   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.3830    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.9650   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.2756    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.1468    0.6319 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5870    0.0574   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.3819    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    0.7282   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.7287   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -0.0408   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -3.1016    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.3328    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.2924   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -0.9701    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -4.2425   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    2.6238    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    2.5834   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.7321    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.3718   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    3.2491   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.6877    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.7847   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.0399   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3543    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.4011    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.9923   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.9061    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.5957    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.1721    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.7403    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    0.9076   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.8537   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    1.3069    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.3015    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.5140    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.2365   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -3.1675    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846    0.8446    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.7737   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -1.7864    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -5.2056    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784   -4.2328   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826   -4.1689    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    3.1411    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    3.0694   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921   -1.3402    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.7766   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    4.2539   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3

> <INCHI_KEY>
YPOXDUYRRSUFFG-UHFFFAOYSA-N

> <FORMULA>
C21H28N2OS

> <MOLECULAR_WEIGHT>
356.525

> <EXACT_MASS>
356.192234218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9897235006732878

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34176703083995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-{1-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-yl}propanamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.144954946

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.983668666132255

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
104.90160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$