26388
  -OEChem-12031918093D

 57 60  0     0  0  0  0  0  0999 V2000
    3.1120    0.9639   -2.0490 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    3.2800    0.9199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   -0.9103    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.9707    2.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    4.6594    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.0236   -0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.0997    0.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.4289   -1.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -2.1488   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -2.1318    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -1.4935   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -2.7237    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -2.1080   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -2.5664   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -2.3598    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.9016    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -1.4297   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    0.9850    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.4289    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.5698   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.0157   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    1.5516    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    2.6295    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.1802    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    2.6510   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    3.1778   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3070   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.4937    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -1.0594   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    2.3407    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -3.1894   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.1058    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -2.7000    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -1.6056   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.4135   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -3.7967    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -2.6228    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -1.5581   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -3.1501   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.0862   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -3.6393   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.8229    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.9421    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -0.5941    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -0.8238    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -1.9029   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142   -0.9710   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.2056    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.5260    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    3.0941   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    4.0089   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    0.0263   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -2.0722    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -1.3008   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    2.4778   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    2.7112    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.2897    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCC(CC3)C(N)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

> <INCHI_KEY>
BQDBKDMTIJBJLA-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O3S2

> <MOLECULAR_WEIGHT>
445.6

> <EXACT_MASS>
445.149384089

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.925561625966466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(2-methanesulfonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.0374321396666657

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.540866687343215

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927845720583486

> <JCHEM_PKA_STRONGEST_BASIC>
8.477913969654722

> <JCHEM_POLAR_SURFACE_AREA>
83.71000000000001

> <JCHEM_REFRACTIVITY>
123.15919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$