C2D
  Mrv0541 02241213292D          

 34 37  0  0  0  0            999 V2000
    1.1050    0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    1.1622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -3.3112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579   -2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4640    0.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9542    2.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    2.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7217    3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    3.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.0700    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  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07521

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCNC2=NC[C@]([H])(Cl)N(CCNCC3=CSC4=CC=C(Cl)C=C34)[C@@]2([H])O)CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1

> <INCHI_KEY>
InChIKey=YHTGPUXGIBWHPN-WEYGHZABSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38722872471925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
483.162636743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31Cl2N5OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0982336272982787

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
484.485

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210713833406368

> <JCHEM_PKA_STRONGEST_BASIC>
10.50510152795301

> <JCHEM_POLAR_SURFACE_AREA>
71.92

> <JCHEM_REFRACTIVITY>
128.42619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-5,6-dihydro-2H-pyrazin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

$$$$