4167
  -OEChem-10051719123D

 45 48  0     1  0  0  0  0  0999 V2000
    2.5136   -1.0552   -1.6055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.6988   -0.8378 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8406    0.5240   -0.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4194    0.9972   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.8744    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    1.1321   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    0.3276    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    0.4946    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.0971    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.1836    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    0.9195    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.2400   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.8831   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.3882   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.9019    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.0645    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -3.2744   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    1.0013   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -3.2860    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    2.6640    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -3.9718    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    2.1327   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.5573   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.0894   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.7795   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.9600    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4286    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    2.2283   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.8057   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    0.5513    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -0.5983    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    0.8435    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.7423    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    2.1906    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.8778   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    0.9023   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.3359   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.4285    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.5019    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -3.8328   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.6049   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.8286    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    3.5472    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -5.0499    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    2.5990   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  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
  9 34  1  0  0  0  0
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 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
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 18 22  1  0  0  0  0
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 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

> <INCHI_KEY>
MJFJKKXQDNNUJF-UHFFFAOYSA-N

> <FORMULA>
C20H23NS

> <MOLECULAR_WEIGHT>
309.468

> <EXACT_MASS>
309.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954567220073742

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65238412473304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[(9H-thioxanthen-9-yl)methyl]piperidine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.064776443

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.340653072499965

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
97.16840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$