4822
  -OEChem-10061700193D

 40 43  0     0  0  0  0  0  0999 V2000
    2.4441    0.2132    1.5889 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -0.1858    0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.1350   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    1.0553   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.4678   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.7217   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -1.5021    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.0033   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -1.2254   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.3580   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.3229    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2156    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    1.5495    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -2.3803   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    2.4560   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -2.3596    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    2.8272    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -3.5108   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    3.7216   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -3.5021   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.9080    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    1.8666   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.3919   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.6523   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.3471   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    1.6613   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.2769   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -2.1930    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.9306    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838   -0.7377    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    0.6494    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -0.9738    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -2.4012   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.3636   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -2.3729    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.9951    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -4.3873   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    4.5540   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -4.3797    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    4.8912    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3

> <INCHI_KEY>
NZLVRVYNQYGMAB-UHFFFAOYSA-N

> <FORMULA>
C19H19NS

> <MOLECULAR_WEIGHT>
293.43

> <EXACT_MASS>
293.12382079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.782694151887725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.231750075333333

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.959094211956229

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
102.40350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimethixene

> <JCHEM_VEBER_RULE>
1

$$$$