
 CHEMBL468022

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.1889    0.6668   -5.1050 C   0  0  0  0  0
    2.2091    1.3464   -4.1999 C   0  0  0  0  0
    2.5095    0.4754   -2.9714 C   0  0  0  0  0
    3.5083    1.0176   -2.0246 N   0  0  0  0  0
    3.7671    0.0613   -0.9324 C   0  0  0  0  0
    4.1745   -1.3698   -1.3085 C   0  0  0  0  0
    5.4914   -1.4648   -2.0852 C   0  0  0  0  0
    5.8405   -2.9455   -2.2907 C   0  0  0  0  0
    7.1092   -3.1957   -2.9942 N   0  0  0  0  0
    8.2993   -2.7688   -2.2195 C   0  0  0  0  0
    8.5620   -3.5594   -0.9146 C   0  0  0  0  0
    8.5797   -5.0227   -1.1581 N   0  0  0  0  0
    7.4598   -5.5189   -1.9839 C   0  0  0  0  0
    7.2698   -4.6522   -3.2542 C   0  0  0  0  0
    8.8613   -5.7337    0.0249 C   0  0  0  0  0
    7.8941   -6.4187    0.7738 C   0  0  0  0  0
    8.2280   -7.0773    1.9627 C   0  0  0  0  0
    9.5418   -7.0696    2.4211 C   0  0  0  0  0
   10.5200   -6.4017    1.6923 C   0  0  0  0  0
   10.1793   -5.7389    0.5095 C   0  0  0  0  0
    3.1984    2.4093   -1.5580 C   0  0  0  0  0
    4.2454    3.0357   -0.5775 C   0  0  0  0  0
    4.0951    2.7025    0.9252 C   0  0  0  0  0
    2.7268    2.2343    1.2865 C   0  0  0  0  0
    1.6710    2.2286    0.4026 C   0  0  0  0  0
    1.7587    2.6784   -1.0094 C   0  0  0  0  0
    0.3032    1.5167    1.1118 S   0  0  0  0  0
    1.2421    1.1683    2.5129 C   0  0  0  0  0
    2.4763    1.6138    2.4931 N   0  0  0  0  0
    0.7409    0.4361    3.5215 N   0  0  0  0  0
    0.9860    1.2869   -5.9835 H   0  0  0  0  0
    0.2432    0.5102   -4.5756 H   0  0  0  0  0
    1.5525   -0.3065   -5.4497 H   0  0  0  0  0
    1.8042    2.3214   -3.9124 H   0  0  0  0  0
    3.1321    1.5243   -4.7638 H   0  0  0  0  0
    2.8834   -0.4723   -3.3740 H   0  0  0  0  0
    1.5751    0.2403   -2.4462 H   0  0  0  0  0
    2.8817   -0.0351   -0.2982 H   0  0  0  0  0
    4.5872    0.4353   -0.3159 H   0  0  0  0  0
    3.3700   -1.8773   -1.8523 H   0  0  0  0  0
    4.2858   -1.9275   -0.3682 H   0  0  0  0  0
    6.2735   -0.9561   -1.5125 H   0  0  0  0  0
    5.4062   -0.9603   -3.0538 H   0  0  0  0  0
    5.0279   -3.3882   -2.8824 H   0  0  0  0  0
    5.8170   -3.4454   -1.3159 H   0  0  0  0  0
    8.2541   -1.6974   -1.9977 H   0  0  0  0  0
    9.1763   -2.8824   -2.8719 H   0  0  0  0  0
    9.5290   -3.2281   -0.5157 H   0  0  0  0  0
    7.7967   -3.3085   -0.1691 H   0  0  0  0  0
    7.6655   -6.5505   -2.2947 H   0  0  0  0  0
    6.5191   -5.5238   -1.4231 H   0  0  0  0  0
    8.1390   -4.7891   -3.9112 H   0  0  0  0  0
    6.4088   -5.0236   -3.8238 H   0  0  0  0  0
    6.8532   -6.4332    0.4693 H   0  0  0  0  0
    7.4571   -7.5908    2.5309 H   0  0  0  0  0
    9.8012   -7.5825    3.3430 H   0  0  0  0  0
   11.5499   -6.3952    2.0388 H   0  0  0  0  0
   10.9580   -5.2315   -0.0545 H   0  0  0  0  0
    3.2958    3.0247   -2.4626 H   0  0  0  0  0
    4.1560    4.1280   -0.6737 H   0  0  0  0  0
    5.2664    2.8070   -0.9084 H   0  0  0  0  0
    4.3426    3.5913    1.5182 H   0  0  0  0  0
    4.8249    1.9368    1.2106 H   0  0  0  0  0
    0.9871    2.2191   -1.6334 H   0  0  0  0  0
    1.5702    3.7601   -1.0404 H   0  0  0  0  0
    1.4383    0.0206    4.1287 H   0  0  0  0  0
   -0.0309   -0.1810    3.3014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 21  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL468022

>  <PubChem CID>
24866616

>  <Formula>
C24H37N5S

>  <Molecular Weight>
427.655000

>  <IUPAC Name>
6-N-[4-(4-phenylpiperazin-1-yl)butyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCCCN1CCN(CC1)C2=CC=CC=C2)C3CCC4=C(C3)SC(=N4)N

>  <Isomeric SMILES>
CCCN(CCCCN1CCN(CC1)C2=CC=CC=C2)C3CCC4=C(C3)SC(=N4)N

>  <InChI Std. ID>
InChI=1S/C24H37N5S/c1-2-12-28(21-10-11-22-23(19-21)30-24(25)26-22)14-7-6-13-27-15-17-29(18-16-27)20-8-4-3-5-9-20/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26)

>  <InChI Key>
AHNMVVBJGPOWFW-UHFFFAOYSA-N

