62751
  -OEChem-10051719373D

 40 42  0     0  0  0  0  0  0999 V2000
    2.2166    0.6152   -1.4065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.6311   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.7284   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.4462   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.4714    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    1.6250   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.6645    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -1.3655   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.3332    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    2.3559   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.6696    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -2.7738   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7405    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -3.5478    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.6528    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    0.5942    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.5687   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.0167   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    2.4565   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    2.4781    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    1.0523    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.6510   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    2.1978   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    2.2657    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.6967    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.5387   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.9094   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.8532    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.4506    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    3.3882   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    2.4116   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -3.3190   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.7092   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -2.6739    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -3.2609    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -4.5111    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -3.7632    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.6795    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.5716    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.5246   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCN(CC1)C1(CCCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2

> <INCHI_KEY>
JUZZEWSCNBCFRL-UHFFFAOYSA-N

> <FORMULA>
C15H23NS

> <MOLECULAR_WEIGHT>
249.415

> <EXACT_MASS>
249.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992968454504404

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27657621255399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(thiophen-2-yl)cyclohexyl]piperidine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.400929333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.152643725360159

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.53640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$