5CB
  Mrv0541 02241213142D          

 34 37  0  0  0  0            999 V2000
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    5.8698   -1.9912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    0.9897    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -3.4836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.1613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    0.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0531    2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3678    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2  6  1  0  0  0  0
 17  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
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  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
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 19 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07165

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(Cl)CN=C(NCCC2=NC=CC=C2)[C@]([H])(O)N1CC(=O)NCC1=CSC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1

> <INCHI_KEY>
SOBGXPPOYFFGTK-UGKGYDQZSA-N

> <FORMULA>
C22H23Cl2N5O2S

> <MOLECULAR_WEIGHT>
492.421

> <EXACT_MASS>
491.094951109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8551231552261861

> <JCHEM_AVERAGE_POLARIZABILITY>
49.747359295820004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.726137930666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.740982631176045

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192318410071978

> <JCHEM_PKA_STRONGEST_BASIC>
7.763858710243635

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
125.73619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE

$$$$