
 CHEMBL253233

 65 70  0  0  0  0  0  0  0  0999 V2000
   -1.6619    2.5278   -1.1724 C   0  0  0  0  0
   -1.4237    2.4712    0.3430 C   0  0  0  0  0
   -0.1108    1.7562    0.4040 C   0  0  0  0  0
    0.1602    1.0978   -0.8022 C   0  0  0  0  0
   -0.9722    1.2847   -1.7745 C   0  0  0  0  0
   -1.8282    0.1165   -1.7895 N   0  0  0  0  0
   -2.8886    0.0225   -2.6613 C   0  0  0  0  0
   -3.1822    0.9009   -3.4653 O   0  0  0  0  0
   -3.7191   -1.2045   -2.5647 C   0  0  0  0  0
   -5.0896   -1.1082   -2.8390 C   0  0  0  0  0
   -5.8970   -2.2448   -2.7784 C   0  0  0  0  0
   -5.3360   -3.4810   -2.4585 C   0  0  0  0  0
   -3.9684   -3.5830   -2.1985 C   0  0  0  0  0
   -3.1565   -2.4472   -2.2497 C   0  0  0  0  0
    1.3302    0.3702   -0.9730 C   0  0  0  0  0
    2.2438    0.3050    0.0897 C   0  0  0  0  0
    1.9332    0.9386    1.3148 C   0  0  0  0  0
    0.7566    1.6714    1.4758 C   0  0  0  0  0
    3.5608   -0.4299   -0.0653 C   0  0  0  0  0
    4.7589    0.5335    0.0594 C   0  0  0  0  0
    6.0922   -0.0880   -0.0715 N   0  0  0  0  0
    7.1549    0.9451    0.0591 C   0  0  0  0  0
    7.3245    1.5481    1.4790 C   0  0  0  0  0
    7.4573    0.5066    2.5201 N   0  0  0  0  0
    6.4745   -0.5892    2.3971 C   0  0  0  0  0
    6.3726   -1.1241    0.9524 C   0  0  0  0  0
    8.7248    0.1863    2.9380 C   0  0  0  0  0
    9.2889   -1.0036    2.7402 N   0  0  0  0  0
   10.8041   -1.0135    3.3864 S   0  0  0  0  0
   10.7592    0.5767    4.0251 C   0  0  0  0  0
   11.7337    1.2717    4.7624 C   0  0  0  0  0
   11.4423    2.5684    5.1937 C   0  0  0  0  0
   10.2165    3.1534    4.9030 C   0  0  0  0  0
    9.2559    2.4517    4.1671 C   0  0  0  0  0
    9.5224    1.1377    3.7007 C   0  0  0  0  0
   -2.7264    2.6110   -1.4126 H   0  0  0  0  0
   -1.1710    3.4285   -1.5691 H   0  0  0  0  0
   -2.1986    1.8858    0.8476 H   0  0  0  0  0
   -1.3702    3.4755    0.7732 H   0  0  0  0  0
   -0.6197    1.4939   -2.7903 H   0  0  0  0  0
   -1.7316   -0.5521   -1.0376 H   0  0  0  0  0
   -5.5281   -0.1470   -3.0998 H   0  0  0  0  0
   -6.9608   -2.1668   -2.9897 H   0  0  0  0  0
   -5.9642   -4.3681   -2.4232 H   0  0  0  0  0
   -3.5331   -4.5529   -1.9683 H   0  0  0  0  0
   -2.0891   -2.5518   -2.0797 H   0  0  0  0  0
    1.5316   -0.1272   -1.9177 H   0  0  0  0  0
    2.6220    0.8699    2.1548 H   0  0  0  0  0
    0.5372    2.1651    2.4171 H   0  0  0  0  0
    3.5998   -0.9413   -1.0349 H   0  0  0  0  0
    3.5910   -1.2082    0.7053 H   0  0  0  0  0
    4.6794    1.0840    1.0025 H   0  0  0  0  0
    4.6573    1.2852   -0.7356 H   0  0  0  0  0
    6.9758    1.7545   -0.6595 H   0  0  0  0  0
    8.1072    0.4897   -0.2437 H   0  0  0  0  0
    8.1886    2.2233    1.4666 H   0  0  0  0  0
    6.4586    2.1720    1.7286 H   0  0  0  0  0
    6.7065   -1.4147    3.0822 H   0  0  0  0  0
    5.4981   -0.2083    2.7196 H   0  0  0  0  0
    7.3201   -1.6104    0.6844 H   0  0  0  0  0
    5.6271   -1.9243    0.9049 H   0  0  0  0  0
   12.6871    0.8101    5.0011 H   0  0  0  0  0
   12.1805    3.1209    5.7710 H   0  0  0  0  0
    9.9966    4.1589    5.2541 H   0  0  0  0  0
    8.2925    2.9107    3.9612 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 35  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253233

>  <PubChem CID>
44447008

>  <Formula>
C29H30N4OS

>  <Molecular Weight>
482.646000

>  <IUPAC Name>
N-[6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-1-yl]benzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C1NC(=O)C3=CC=CC=C3)C=C(C=C2)CCN4CCN(CC4)C5=NSC6=CC=CC=C65

>  <Isomeric SMILES>
C1CC2=C(C1NC(=O)C3=CC=CC=C3)C=C(C=C2)CCN4CCN(CC4)C5=NSC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C29H30N4OS/c34-29(23-6-2-1-3-7-23)30-26-13-12-22-11-10-21(20-25(22)26)14-15-32-16-18-33(19-17-32)28-24-8-4-5-9-27(24)35-31-28/h1-11,20,26H,12-19H2,(H,30,34)

>  <InChI Key>
AXDZGPVPBMNCMT-UHFFFAOYSA-N

