1715123
  -OEChem-10061700333D

 39 41  0     0  0  0  0  0  0999 V2000
    2.6803   -1.5968    1.0586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    1.5436    0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.4428    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -0.8885   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -2.0074    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.8430   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.8473    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2964    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.0427    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.9593    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -1.0447   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -3.2721    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.8982    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.0907   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.5328    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -2.3078   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -3.4198   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.5538   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    1.7745   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    2.4066   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.0369    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -2.7544    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    2.2797    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.1040    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -0.0797    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.1899   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    2.9362    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.8224   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -4.1518    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.7213   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.0545    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.4246   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -4.4037   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    3.5175   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    2.1243   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.6301    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726    3.4569    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    2.1168    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576    2.3081   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
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 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+

> <INCHI_KEY>
FTELXJYVTOFJAI-MHWRWJLKSA-N

> <FORMULA>
C18H19NS

> <MOLECULAR_WEIGHT>
281.42

> <EXACT_MASS>
281.12382079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73445803137887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-[(2E)-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.139036577000001

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608785587733

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.29500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({3-[(2E)-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <JCHEM_VEBER_RULE>
1

$$$$