
 CHEMBL135623

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.6163    1.7072   -0.0404 C   0  0  0  0  0
   -0.8900    1.3230   -0.0078 C   0  0  0  0  0
   -1.1698    0.2146   -0.9459 N   0  0  0  0  0
   -0.2634   -0.9317   -0.8011 C   0  0  0  0  0
    1.2052   -0.4549   -0.8846 C   0  0  0  0  0
    1.5768    0.5796    0.1158 N   0  0  0  0  0
    1.5783    0.0947    1.5069 C   0  0  0  0  0
    2.5221   -1.0818    1.7908 C   0  0  0  0  0
    3.9992   -0.7990    1.4889 C   0  0  0  0  0
    4.6407    0.1723    2.4549 C   0  0  0  0  0
    4.7516   -0.0441    3.8171 C   0  0  0  0  0
    5.5404    1.2176    4.6382 S   0  0  0  0  0
    5.7739    2.1111    3.1891 C   0  0  0  0  0
    5.2340    1.4451    2.0811 C   0  0  0  0  0
    5.3495    2.0810    0.8180 C   0  0  0  0  0
    5.9892    3.3147    0.7075 C   0  0  0  0  0
    6.5215    3.9518    1.8128 C   0  0  0  0  0
    6.4190    3.3607    3.0713 C   0  0  0  0  0
    6.0921    3.8944   -0.4958 F   0  0  0  0  0
    4.6987   -2.0515    1.5079 O   0  0  0  0  0
   -2.5511   -0.0447   -1.1114 C   0  0  0  0  0
   -3.2787    0.9033   -1.8758 C   0  0  0  0  0
   -4.6364    0.7726   -2.1584 C   0  0  0  0  0
   -5.3512   -0.3219   -1.6892 C   0  0  0  0  0
   -4.6584   -1.2673   -0.9279 C   0  0  0  0  0
   -3.2933   -1.1637   -0.6227 C   0  0  0  0  0
   -3.0015   -2.3031    0.1951 C   0  0  0  0  0
   -4.1435   -3.0568    0.3359 C   0  0  0  0  0
   -5.1360   -2.4251   -0.3539 N   0  0  0  0  0
    0.8268    2.1859   -1.0065 H   0  0  0  0  0
    0.8146    2.4764    0.7163 H   0  0  0  0  0
   -1.4668    2.2179   -0.2713 H   0  0  0  0  0
   -1.1819    1.0328    1.0090 H   0  0  0  0  0
   -0.4042   -1.4281    0.1612 H   0  0  0  0  0
   -0.4416   -1.6599   -1.6011 H   0  0  0  0  0
    1.8792   -1.3151   -0.8226 H   0  0  0  0  0
    1.3796   -0.0315   -1.8833 H   0  0  0  0  0
    0.5726   -0.2036    1.8253 H   0  0  0  0  0
    1.8664    0.9260    2.1630 H   0  0  0  0  0
    2.1972   -1.9691    1.2334 H   0  0  0  0  0
    2.4065   -1.3711    2.8440 H   0  0  0  0  0
    4.0963   -0.4338    0.4628 H   0  0  0  0  0
    4.4043   -0.8987    4.3811 H   0  0  0  0  0
    4.9458    1.6221   -0.0800 H   0  0  0  0  0
    7.0162    4.9107    1.6941 H   0  0  0  0  0
    6.8330    3.8535    3.9469 H   0  0  0  0  0
    4.7201   -2.3620    2.4269 H   0  0  0  0  0
   -2.7470    1.7585   -2.2892 H   0  0  0  0  0
   -5.1353    1.5275   -2.7604 H   0  0  0  0  0
   -6.4076   -0.4332   -1.9113 H   0  0  0  0  0
   -2.0589   -2.5587    0.6526 H   0  0  0  0  0
   -4.3306   -3.9790    0.8689 H   0  0  0  0  0
   -6.0913   -2.7457   -0.4279 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 20 47  1  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 50  1  0  0  0
 25 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL135623

>  <PubChem CID>
10158434

>  <Formula>
C23H24FN3OS

>  <Molecular Weight>
409.523000

>  <IUPAC Name>
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-ol

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=CC=CC5=C4C=CN5

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=CC=CC5=C4C=CN5

>  <InChI Std. ID>
InChI=1S/C23H24FN3OS/c24-16-4-5-23-18(14-16)19(15-29-23)22(28)7-9-26-10-12-27(13-11-26)21-3-1-2-20-17(21)6-8-25-20/h1-6,8,14-15,22,25,28H,7,9-13H2

>  <InChI Key>
GWCXMTRMKIIFDL-UHFFFAOYSA-N

