
 CHEMBL3775737

 63 67  0  0  0  0  0  0  0  0999 V2000
    6.0523   -5.6732   -0.3650 C   0  0  0  0  0
    5.2056   -6.8210   -0.5583 N   0  0  0  0  0
    5.2615   -7.9960    0.1625 C   0  0  0  0  0
    4.3158   -8.8037   -0.2745 N   0  0  0  0  0
    3.6248   -8.1593   -1.2719 N   0  0  0  0  0
    4.1702   -6.9787   -1.4346 C   0  0  0  0  0
    3.6362   -5.7638   -2.5404 S   0  0  0  0  0
    1.8446   -5.7788   -2.1996 C   0  0  0  0  0
    1.5552   -5.2449   -0.7966 C   0  0  0  0  0
    0.0612   -5.0270   -0.5418 C   0  0  0  0  0
   -0.7664   -6.2241   -0.7049 N   0  0  0  0  0
   -0.4507   -7.2969    0.2446 C   0  0  0  0  0
   -1.6820   -8.1900    0.1389 C   0  0  0  0  0
   -1.9779   -9.0301    1.3668 C   0  0  0  0  0
   -2.6707   -8.0636    2.3215 C   0  0  0  0  0
   -3.3390   -7.0997    1.4463 N   0  0  0  0  0
   -2.8484   -7.1998    0.0565 C   0  0  0  0  0
   -2.1919   -5.9117   -0.4687 C   0  0  0  0  0
   -4.3650   -6.2820    1.8644 C   0  0  0  0  0
   -4.7097   -6.1619    3.2245 C   0  0  0  0  0
   -5.7449   -5.3249    3.6583 C   0  0  0  0  0
   -6.4534   -4.5788    2.7325 C   0  0  0  0  0
   -6.1481   -4.6612    1.3849 C   0  0  0  0  0
   -5.1190   -5.5099    0.9616 C   0  0  0  0  0
   -7.4402   -3.7720    3.1427 F   0  0  0  0  0
    6.2462   -8.2920    1.2537 C   0  0  0  0  0
    7.5046   -8.9568    0.6853 C   0  0  0  0  0
    8.4478   -9.3591    1.8102 C   0  0  0  0  0
    7.7901  -10.2115    2.7428 O   0  0  0  0  0
    6.6748   -9.5802    3.3688 C   0  0  0  0  0
    5.6271   -9.1823    2.3394 C   0  0  0  0  0
    5.8209   -4.8832   -1.0793 H   0  0  0  0  0
    5.8945   -5.2953    0.6492 H   0  0  0  0  0
    7.0925   -5.9810   -0.4990 H   0  0  0  0  0
    1.4512   -6.7909   -2.3376 H   0  0  0  0  0
    1.3688   -5.1356   -2.9484 H   0  0  0  0  0
    2.0562   -4.2779   -0.6573 H   0  0  0  0  0
    1.9622   -5.9186   -0.0336 H   0  0  0  0  0
   -0.2920   -4.2596   -1.2424 H   0  0  0  0  0
   -0.0577   -4.6097    0.4667 H   0  0  0  0  0
   -0.3116   -6.9105    1.2616 H   0  0  0  0  0
    0.4515   -7.8463   -0.0426 H   0  0  0  0  0
   -1.6195   -8.8064   -0.7664 H   0  0  0  0  0
   -2.6756   -9.8340    1.0976 H   0  0  0  0  0
   -1.0885   -9.4895    1.8079 H   0  0  0  0  0
   -3.3716   -8.6162    2.9571 H   0  0  0  0  0
   -1.9403   -7.5512    2.9570 H   0  0  0  0  0
   -3.6351   -7.5794   -0.6060 H   0  0  0  0  0
   -2.6493   -5.6123   -1.4184 H   0  0  0  0  0
   -2.3159   -5.0859    0.2401 H   0  0  0  0  0
   -4.1666   -6.7167    3.9837 H   0  0  0  0  0
   -5.9928   -5.2525    4.7127 H   0  0  0  0  0
   -6.7091   -4.0716    0.6674 H   0  0  0  0  0
   -4.9226   -5.5571   -0.1057 H   0  0  0  0  0
    6.5413   -7.3497    1.7351 H   0  0  0  0  0
    8.0207   -8.2848   -0.0112 H   0  0  0  0  0
    7.2203   -9.8527    0.1186 H   0  0  0  0  0
    9.3019   -9.9069    1.4007 H   0  0  0  0  0
    8.8402   -8.4799    2.3344 H   0  0  0  0  0
    6.2446  -10.2931    4.0804 H   0  0  0  0  0
    7.0228   -8.7119    3.9413 H   0  0  0  0  0
    5.2211  -10.0939    1.8839 H   0  0  0  0  0
    4.7928   -8.6677    2.8315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3775737

>  <PubChem CID>
126533669

>  <Formula>
C23H32FN5OS

>  <Molecular Weight>
445.601000

>  <IUPAC Name>
1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=NN=C1SCCCN2CC3CCN(C3C2)C4=CC=C(C=C4)F)C5CCOCC5

>  <Isomeric SMILES>
CN1C(=NN=C1SCCCN2CC3CCN(C3C2)C4=CC=C(C=C4)F)C5CCOCC5

>  <InChI Std. ID>
InChI=1S/C23H32FN5OS/c1-27-22(17-8-12-30-13-9-17)25-26-23(27)31-14-2-10-28-15-18-7-11-29(21(18)16-28)20-5-3-19(24)4-6-20/h3-6,17-18,21H,2,7-16H2,1H3

>  <InChI Key>
AJEQJTPMMJPNLR-UHFFFAOYSA-N

