
 CHEMBL232206

 64 69  0  0  0  0  0  0  0  0999 V2000
    0.0788   -1.6234    1.1251 C   0  0  0  0  0
    0.3337   -2.8352    2.0570 C   0  0  0  0  0
    1.7688   -3.1209    2.1887 N   0  0  0  0  0
    2.6263   -1.9605    2.4522 C   0  0  0  0  0
    2.3178   -0.8334    1.4442 C   0  0  0  0  0
    0.8934   -0.4166    1.3915 N   0  0  0  0  0
    0.4463    0.2812    2.6118 C   0  0  0  0  0
    1.2667    1.5233    2.8986 C   0  0  0  0  0
    1.2919    2.5820    1.9804 C   0  0  0  0  0
    2.2078    3.6249    2.1270 C   0  0  0  0  0
    3.1130    3.6296    3.1968 C   0  0  0  0  0
    3.0221    2.6172    4.1640 C   0  0  0  0  0
    2.1088    1.5730    4.0166 C   0  0  0  0  0
    4.2436    4.6449    3.2510 C   0  0  0  0  0
    5.3928    4.2765    2.3727 N   0  0  0  0  0
    6.0085    3.0394    2.7170 C   0  0  0  0  0
    6.5562    2.8610    4.0020 C   0  0  0  0  0
    7.1696    1.6619    4.3714 C   0  0  0  0  0
    7.2552    0.6169    3.4598 C   0  0  0  0  0
    6.7396    0.7764    2.1749 C   0  0  0  0  0
    6.1307    1.9836    1.7934 C   0  0  0  0  0
    5.4958    2.0886    0.1312 S   0  0  0  0  0
    5.3425    3.8529   -0.0659 C   0  0  0  0  0
    5.2722    4.7307    1.0319 C   0  0  0  0  0
    5.1680    6.1117    0.7718 C   0  0  0  0  0
    5.1126    6.6183   -0.5377 C   0  0  0  0  0
    5.1543    5.7210   -1.6100 C   0  0  0  0  0
    5.2663    4.3510   -1.3749 C   0  0  0  0  0
    5.0404    8.1020   -0.7985 C   0  0  0  0  0
    6.1214    8.5632   -1.4864 F   0  0  0  0  0
    3.9508    8.4481   -1.5385 F   0  0  0  0  0
    4.9724    8.8529    0.3363 F   0  0  0  0  0
    2.0336   -4.2377    2.9791 C   0  0  0  0  0
    1.2555   -5.3240    2.8242 N   0  0  0  0  0
    1.5474   -6.4165    3.5537 C   0  0  0  0  0
    2.5706   -6.4685    4.4629 C   0  0  0  0  0
    3.3024   -5.3159    4.5734 C   0  0  0  0  0
    3.0633   -4.2090    3.8450 N   0  0  0  0  0
    0.2882   -1.9375    0.0936 H   0  0  0  0  0
   -0.9880   -1.3682    1.1403 H   0  0  0  0  0
   -0.1994   -3.6923    1.6271 H   0  0  0  0  0
   -0.1004   -2.6325    3.0446 H   0  0  0  0  0
    2.4831   -1.5969    3.4774 H   0  0  0  0  0
    3.6837   -2.2293    2.3340 H   0  0  0  0  0
    2.9779    0.0196    1.6337 H   0  0  0  0  0
    2.5967   -1.1804    0.4396 H   0  0  0  0  0
    0.4555   -0.3791    3.4872 H   0  0  0  0  0
   -0.5958    0.6028    2.4844 H   0  0  0  0  0
    0.6509    2.5516    1.1018 H   0  0  0  0  0
    2.2539    4.3955    1.3612 H   0  0  0  0  0
    3.7108    2.5956    5.0053 H   0  0  0  0  0
    2.1103    0.7637    4.7430 H   0  0  0  0  0
    4.5833    4.7615    4.2881 H   0  0  0  0  0
    3.8319    5.6305    2.9983 H   0  0  0  0  0
    6.5301    3.6733    4.7233 H   0  0  0  0  0
    7.5878    1.5499    5.3689 H   0  0  0  0  0
    7.7313   -0.3188    3.7401 H   0  0  0  0  0
    6.8212   -0.0458    1.4704 H   0  0  0  0  0
    5.1778    6.8119    1.6061 H   0  0  0  0  0
    5.1161    6.0857   -2.6356 H   0  0  0  0  0
    5.3076    3.6702   -2.2232 H   0  0  0  0  0
    0.9093   -7.2760    3.3726 H   0  0  0  0  0
    2.7854   -7.3518    5.0457 H   0  0  0  0  0
    4.1330   -5.2407    5.2685 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL232206

>  <PubChem CID>
44431668

>  <Formula>
C29H26F3N5S

>  <Molecular Weight>
533.617000

>  <IUPAC Name>
10-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]-2-(trifluoromethyl)phenothiazine

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)CN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F)C6=NC=CC=N6

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)CN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F)C6=NC=CC=N6

>  <InChI Std. ID>
InChI=1S/C29H26F3N5S/c30-29(31,32)23-10-11-27-25(18-23)37(24-4-1-2-5-26(24)38-27)20-22-8-6-21(7-9-22)19-35-14-16-36(17-15-35)28-33-12-3-13-34-28/h1-13,18H,14-17,19-20H2

>  <InChI Key>
AGFDEJVDCUGXTG-UHFFFAOYSA-N

