6436640
  -OEChem-10051721583D

 57 60  0     0  0  0  0  0  0999 V2000
    0.8486   -4.1290    1.1547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.7624   -1.3608 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.6689    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    1.4051    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.7791   -0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.6956   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    0.5620    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    1.5794   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.1056    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.9105   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.4195   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    0.0569   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.5236    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -0.0596    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.1554    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.4556    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.0214    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.1907    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.6633   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    0.7043   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.8061    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3352    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -3.0563   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    1.3847   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.1855    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -3.1921    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    3.0008    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -3.8158   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    2.5290    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0039   -0.5926    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.1249    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    1.5067    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.5931   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    1.6789   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -0.1908    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -1.1223   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.0387   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    1.5633   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.5892   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.4029   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023    0.6537   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -0.9347   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.4123   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.3907    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.7318    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    0.9093    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.2404    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.3928    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    2.7214    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -3.5670   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    1.0295   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    3.8857    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -4.8939   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    3.0470    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8338    0.0985    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9282   -1.2674   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2032   -1.1537    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  2  0  0  0  0
 23 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  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>
DBSALT000545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CCN1CCN(CCOC(C)=O)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-

> <INCHI_KEY>
OXAUOBQMCDIVPQ-IOXNKQMXSA-N

> <FORMULA>
C24H27ClN2O2S

> <MOLECULAR_WEIGHT>
443.001

> <EXACT_MASS>
442.148176515

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8588944635181923

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7522047501117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl acetate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.664109340333333

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.84936212151883

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
136.15179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$