
 CHEMBL1080320

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.1940    0.1981   -0.4505 C   0  0  0  0  0
    1.6695    0.2240   -0.0442 C   0  0  0  0  0
    2.3421   -1.1611   -0.2398 C   0  0  0  0  0
    2.6280   -1.4343   -1.6641 N   0  0  0  0  0
    3.3912   -0.3714   -2.3246 C   0  0  0  0  0
    2.6682    0.9787   -2.1902 C   0  0  0  0  0
    2.4166    1.2806   -0.7647 N   0  0  0  0  0
    3.3416    2.0217   -0.0137 C   0  0  0  0  0
    3.5992    1.7654    1.1612 O   0  0  0  0  0
    4.0316    3.1835   -0.6392 C   0  0  0  0  0
    5.3582    3.4428   -0.2592 C   0  0  0  0  0
    5.9911    4.5566   -0.8255 C   0  0  0  0  0
    5.3562    5.4014   -1.7363 C   0  0  0  0  0
    4.0178    5.1389   -2.0877 C   0  0  0  0  0
    3.3602    4.0396   -1.5185 C   0  0  0  0  0
    6.2962    6.4042   -2.1007 C   0  0  0  0  0
    7.4582    6.1646   -1.4030 C   0  0  0  0  0
    7.2620    5.0503   -0.6310 N   0  0  0  0  0
    1.9310   -2.3308   -2.4746 C   0  0  0  0  0
    1.8907   -2.2220   -3.6982 O   0  0  0  0  0
    1.1997   -3.4726   -1.8677 C   0  0  0  0  0
    1.7427   -4.2396   -0.8335 C   0  0  0  0  0
    1.0170   -5.3117   -0.2994 C   0  0  0  0  0
   -0.2449   -5.6556   -0.8111 C   0  0  0  0  0
   -0.7507   -4.9148   -1.8902 C   0  0  0  0  0
   -0.0353   -3.8337   -2.4150 C   0  0  0  0  0
   -1.0259   -6.7692   -0.2604 C   0  0  0  0  0
   -1.8236   -7.6992   -0.9074 C   0  0  0  0  0
   -2.4730   -8.6170   -0.1032 N   0  0  0  0  0
   -2.1681   -8.3772    1.1515 C   0  0  0  0  0
   -1.1061   -7.0643    1.4354 S   0  0  0  0  0
   -0.2619    1.1826   -0.2994 H   0  0  0  0  0
   -0.3573   -0.5245    0.1611 H   0  0  0  0  0
    0.0525   -0.0772   -1.4994 H   0  0  0  0  0
    1.6815    0.4477    1.0296 H   0  0  0  0  0
    1.7106   -1.9281    0.2100 H   0  0  0  0  0
    3.3091   -1.1757    0.2772 H   0  0  0  0  0
    4.3710   -0.3238   -1.8335 H   0  0  0  0  0
    3.5633   -0.6003   -3.3806 H   0  0  0  0  0
    3.2787    1.7453   -2.6687 H   0  0  0  0  0
    1.7007    0.9543   -2.7028 H   0  0  0  0  0
    5.8682    2.8056    0.4576 H   0  0  0  0  0
    3.4948    5.7909   -2.7811 H   0  0  0  0  0
    2.3160    3.8646   -1.7665 H   0  0  0  0  0
    6.1339    7.2202   -2.7923 H   0  0  0  0  0
    8.4019    6.6931   -1.3844 H   0  0  0  0  0
    7.9448    4.6473   -0.0036 H   0  0  0  0  0
    2.7312   -4.0167   -0.4398 H   0  0  0  0  0
    1.4612   -5.8850    0.5121 H   0  0  0  0  0
   -1.7140   -5.1617   -2.3316 H   0  0  0  0  0
   -0.4423   -3.2758   -3.2568 H   0  0  0  0  0
   -1.9679   -7.7556   -1.9797 H   0  0  0  0  0
   -2.5641   -8.9708    1.9652 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  7  1  0  0  0
  2  3  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  5  1  0  0  0
  4 19  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
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080320

>  <PubChem CID>
46880812

>  <Formula>
C24H22N4O2S

>  <Molecular Weight>
430.526000

>  <IUPAC Name>
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(1,3-thiazol-5-yl)phenyl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CN=CS5

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CN=CS5

>  <InChI Std. ID>
InChI=1S/C24H22N4O2S/c1-16-14-27(23(29)19-5-3-18(4-6-19)22-13-25-15-31-22)10-11-28(16)24(30)20-7-2-17-8-9-26-21(17)12-20/h2-9,12-13,15-16,26H,10-11,14H2,1H3/t16-/m0/s1

>  <InChI Key>
ORTRFLDHPXAUHU-INIZCTEOSA-N

