
 CHEMBL171316

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.4803    1.9009   -0.8807 C   0  0  0  0  0
    0.0325    2.4350   -0.9717 C   0  0  0  0  0
   -0.8622    1.5065   -1.7097 N   0  0  0  0  0
   -0.6958    0.0785   -1.3464 C   0  0  0  0  0
    0.7879   -0.3410   -1.2156 C   0  0  0  0  0
    1.6168    0.5275   -0.3471 N   0  0  0  0  0
    1.2116    0.4033    1.0651 C   0  0  0  0  0
    2.1253    1.1857    2.0167 C   0  0  0  0  0
    1.6942    1.0247    3.4795 C   0  0  0  0  0
    2.6211    1.7568    4.4597 C   0  0  0  0  0
    2.6188    3.2570    4.2842 C   0  0  0  0  0
    1.6237    4.0454    4.8702 C   0  0  0  0  0
    1.6018    5.4313    4.6668 C   0  0  0  0  0
    2.5693    6.0521    3.8644 C   0  0  0  0  0
    3.5710    5.2587    3.2909 C   0  0  0  0  0
    3.5978    3.8772    3.4989 C   0  0  0  0  0
    2.5685    7.4910    3.6152 C   0  0  0  0  0
    1.4477    8.2954    3.6724 C   0  0  0  0  0
    1.8705    9.9159    3.3030 S   0  0  0  0  0
    3.4986    9.4277    3.0744 C   0  0  0  0  0
    3.7362    8.1540    3.2624 N   0  0  0  0  0
    4.4549   10.3092    2.7417 N   0  0  0  0  0
   -2.1824    1.9751   -1.8924 C   0  0  0  0  0
   -3.3130    1.1485   -1.7672 C   0  0  0  0  0
   -4.6163    1.6352   -1.9390 C   0  0  0  0  0
   -4.8273    2.9692   -2.2628 C   0  0  0  0  0
   -3.7336    3.8062   -2.4317 C   0  0  0  0  0
   -2.4345    3.3109   -2.2600 C   0  0  0  0  0
    1.9144    1.9112   -1.8908 H   0  0  0  0  0
    2.0966    2.6056   -0.3137 H   0  0  0  0  0
    0.1008    3.4044   -1.4753 H   0  0  0  0  0
   -0.3660    2.6115    0.0350 H   0  0  0  0  0
   -1.2077   -0.1307   -0.3993 H   0  0  0  0  0
   -1.1405   -0.5537   -2.1244 H   0  0  0  0  0
    0.8436   -1.3793   -0.8654 H   0  0  0  0  0
    1.2391   -0.3481   -2.2172 H   0  0  0  0  0
    1.2666   -0.6557    1.3502 H   0  0  0  0  0
    0.1732    0.7157    1.2245 H   0  0  0  0  0
    2.0919    2.2479    1.7618 H   0  0  0  0  0
    3.1617    0.8476    1.8966 H   0  0  0  0  0
    1.6899   -0.0413    3.7384 H   0  0  0  0  0
    0.6649    1.3855    3.5997 H   0  0  0  0  0
    3.6441    1.3728    4.3631 H   0  0  0  0  0
    2.3122    1.5232    5.4873 H   0  0  0  0  0
    0.8570    3.5889    5.4920 H   0  0  0  0  0
    0.8235    6.0114    5.1552 H   0  0  0  0  0
    4.3370    5.7145    2.6658 H   0  0  0  0  0
    4.3806    3.2880    3.0257 H   0  0  0  0  0
    0.4242    8.0314    3.8943 H   0  0  0  0  0
    5.4062    9.9964    2.8989 H   0  0  0  0  0
    4.2944   11.2851    2.9555 H   0  0  0  0  0
   -3.2192    0.0972   -1.5158 H   0  0  0  0  0
   -5.4630    0.9641   -1.8192 H   0  0  0  0  0
   -5.8359    3.3488   -2.3952 H   0  0  0  0  0
   -3.8813    4.8468   -2.7076 H   0  0  0  0  0
   -1.6166    3.9991   -2.4475 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171316

>  <PubChem CID>
14211445

>  <Formula>
C23H28N4S

>  <Molecular Weight>
392.565000

>  <IUPAC Name>
4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCC2=CC=C(C=C2)C3=CSC(=N3)N)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCCCC2=CC=C(C=C2)C3=CSC(=N3)N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H28N4S/c24-23-25-22(18-28-23)20-11-9-19(10-12-20)6-4-5-13-26-14-16-27(17-15-26)21-7-2-1-3-8-21/h1-3,7-12,18H,4-6,13-17H2,(H2,24,25)

>  <InChI Key>
AABXSESJRGKXGN-UHFFFAOYSA-N

