
 CHEMBL239596

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.1671    3.2041   -5.4745 C   0  0  0  0  0
    2.1656    4.3091   -5.0922 C   0  0  0  0  0
    1.7192    5.6013   -5.7975 C   0  0  0  0  0
    2.2727    4.4680   -3.6194 N   0  0  0  0  0
    3.1201    5.6173   -3.2338 C   0  0  0  0  0
    3.4035    5.7132   -1.7137 C   0  0  0  0  0
    3.9769    4.4899   -1.1061 N   0  0  0  0  0
    3.0362    3.3999   -1.4490 C   0  0  0  0  0
    2.7648    3.2336   -2.9640 C   0  0  0  0  0
    5.3655    4.2351   -1.5521 C   0  0  0  0  0
    6.3648    5.2847   -0.9840 C   0  0  0  0  0
    6.7807    4.7949    0.4091 C   0  0  0  0  0
    6.7747    3.3187    0.1796 C   0  0  0  0  0
    5.9932    2.9971   -0.9356 C   0  0  0  0  0
    5.8900    1.6779   -1.3556 C   0  0  0  0  0
    6.5271    0.6711   -0.6218 C   0  0  0  0  0
    7.2878    1.0043    0.5100 C   0  0  0  0  0
    7.4160    2.3375    0.9157 C   0  0  0  0  0
    6.3312   -0.5901   -1.1154 O   0  0  0  0  0
    6.8091   -1.6827   -0.3242 C   0  0  0  0  0
    6.4305   -2.9890   -0.9353 C   0  0  0  0  0
    5.3041   -3.6398   -0.6098 N   0  0  0  0  0
    5.3523   -4.7807   -1.4127 O   0  0  0  0  0
    6.5119   -4.7062   -2.1343 C   0  0  0  0  0
    7.2168   -3.6292   -1.8651 N   0  0  0  0  0
    6.7923   -5.7974   -3.0614 C   0  0  0  0  0
    7.9713   -5.7689   -3.8248 C   0  0  0  0  0
    8.2706   -6.7986   -4.7228 C   0  0  0  0  0
    7.3909   -7.8681   -4.8657 C   0  0  0  0  0
    6.2160   -7.9158   -4.1192 C   0  0  0  0  0
    5.9182   -6.8846   -3.2210 C   0  0  0  0  0
    7.7560   -9.1358   -5.9688 Cl  0  0  0  0  0
    1.5139    2.2135   -5.1655 H   0  0  0  0  0
    1.0331    3.1606   -6.5614 H   0  0  0  0  0
    0.1845    3.3833   -5.0241 H   0  0  0  0  0
    3.1474    4.0342   -5.5011 H   0  0  0  0  0
    0.7835    5.9834   -5.3750 H   0  0  0  0  0
    1.5563    5.4242   -6.8667 H   0  0  0  0  0
    2.4790    6.3860   -5.7262 H   0  0  0  0  0
    2.6153    6.5496   -3.5111 H   0  0  0  0  0
    4.0727    5.5878   -3.7772 H   0  0  0  0  0
    4.0281    6.5898   -1.5195 H   0  0  0  0  0
    2.4575    5.9337   -1.1990 H   0  0  0  0  0
    3.3550    2.4459   -1.0186 H   0  0  0  0  0
    2.0794    3.6078   -0.9488 H   0  0  0  0  0
    3.6764    2.8793   -3.4607 H   0  0  0  0  0
    2.0138    2.4420   -3.0593 H   0  0  0  0  0
    5.4607    4.1950   -2.6427 H   0  0  0  0  0
    5.9956    6.3123   -0.9526 H   0  0  0  0  0
    7.2526    5.3065   -1.6348 H   0  0  0  0  0
    6.0464    5.0693    1.1727 H   0  0  0  0  0
    7.7705    5.1716    0.6819 H   0  0  0  0  0
    5.3083    1.4186   -2.2343 H   0  0  0  0  0
    7.8024    0.2503    1.0961 H   0  0  0  0  0
    8.0123    2.5944    1.7857 H   0  0  0  0  0
    6.3874   -1.6275    0.6876 H   0  0  0  0  0
    7.9033   -1.6370   -0.2601 H   0  0  0  0  0
    8.6672   -4.9367   -3.7232 H   0  0  0  0  0
    9.1882   -6.7569   -5.3040 H   0  0  0  0  0
    5.5272   -8.7496   -4.2298 H   0  0  0  0  0
    4.9931   -6.9444   -2.6498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 14  1  0  0  0
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 11 12  1  0  0  0
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 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL239596

>  <PubChem CID>
44438461

>  <Formula>
C25H29ClN4O2

>  <Molecular Weight>
452.983000

>  <IUPAC Name>
5-(4-chlorophenyl)-3-[[3-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1,2,4-oxadiazole

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N1CCN(CC1)C2CCC3=C2C=C(C=C3)OCC4=NOC(=N4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CC(C)N1CCN(CC1)C2CCC3=C2C=C(C=C3)OCC4=NOC(=N4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C25H29ClN4O2/c1-17(2)29-11-13-30(14-12-29)23-10-6-18-5-9-21(15-22(18)23)31-16-24-27-25(32-28-24)19-3-7-20(26)8-4-19/h3-5,7-9,15,17,23H,6,10-14,16H2,1-2H3

>  <InChI Key>
BEXPSWDCLXOHKK-UHFFFAOYSA-N

