
 CHEMBL1940403

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.8301    1.2472   -0.1884 C   0  0  0  0  0
   -0.5964    1.2418    0.3659 C   0  0  0  0  0
   -1.3443    0.0579   -0.0796 N   0  0  0  0  0
   -0.6749   -1.1825    0.3456 C   0  0  0  0  0
    0.7416   -1.2726   -0.2236 C   0  0  0  0  0
    1.5962   -0.0439    0.1381 C   0  0  0  0  0
    2.9640   -0.0100   -0.5590 C   0  0  0  0  0
    4.0797    0.5527    0.0937 C   0  0  0  0  0
    5.3332    0.6158   -0.5232 C   0  0  0  0  0
    5.4915    0.1234   -1.8127 C   0  0  0  0  0
    4.4058   -0.4195   -2.4914 C   0  0  0  0  0
    3.1508   -0.4775   -1.8724 C   0  0  0  0  0
    7.0313    0.1935   -2.5759 Cl  0  0  0  0  0
    1.8547   -0.0959    1.5535 O   0  0  0  0  0
   -2.7395    0.0594    0.3989 C   0  0  0  0  0
   -3.6028    1.2301   -0.0962 C   0  0  0  0  0
   -3.6203    1.3424   -1.6182 C   0  0  0  0  0
   -4.7002    2.7269   -2.1191 S   0  0  0  0  0
   -4.4971    2.5945   -3.8830 C   0  0  0  0  0
   -5.3629    1.7866   -4.6287 C   0  0  0  0  0
   -5.1985    1.6728   -6.0101 C   0  0  0  0  0
   -4.1739    2.3722   -6.6376 C   0  0  0  0  0
   -3.3126    3.1866   -5.9111 C   0  0  0  0  0
   -3.4757    3.3005   -4.5292 C   0  0  0  0  0
   -4.0146    2.2599   -7.9626 F   0  0  0  0  0
    0.7833    1.3930   -1.2765 H   0  0  0  0  0
    1.3552    2.1170    0.2274 H   0  0  0  0  0
   -1.0768    2.1570    0.0032 H   0  0  0  0  0
   -0.5811    1.3048    1.4609 H   0  0  0  0  0
   -0.6551   -1.2637    1.4395 H   0  0  0  0  0
   -1.2362   -2.0497   -0.0247 H   0  0  0  0  0
    1.2160   -2.1863    0.1563 H   0  0  0  0  0
    0.6444   -1.3876   -1.3086 H   0  0  0  0  0
    3.9789    0.9470    1.1040 H   0  0  0  0  0
    6.1738    1.0489    0.0108 H   0  0  0  0  0
    4.5234   -0.7970   -3.5039 H   0  0  0  0  0
    2.3272   -0.8884   -2.4489 H   0  0  0  0  0
    1.0131   -0.0433    2.0308 H   0  0  0  0  0
   -2.7661    0.0427    1.4966 H   0  0  0  0  0
   -3.2273   -0.8645    0.0599 H   0  0  0  0  0
   -3.2572    2.1668    0.3570 H   0  0  0  0  0
   -4.6241    1.0682    0.2730 H   0  0  0  0  0
   -3.9969    0.4148   -2.0622 H   0  0  0  0  0
   -2.6145    1.5281   -2.0081 H   0  0  0  0  0
   -6.1670    1.2421   -4.1396 H   0  0  0  0  0
   -5.8616    1.0473   -6.5976 H   0  0  0  0  0
   -2.5226    3.7264   -6.4230 H   0  0  0  0  0
   -2.8029    3.9407   -3.9630 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
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 17 18  1  0  0  0
 17 43  1  0  0  0
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 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940403

>  <PubChem CID>
21533446

>  <Formula>
C20H23ClFNOS

>  <Molecular Weight>
379.918000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-ol

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCSC3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCSC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H23ClFNOS/c21-17-4-2-16(3-5-17)20(24)10-13-23(14-11-20)12-1-15-25-19-8-6-18(22)7-9-19/h2-9,24H,1,10-15H2

>  <InChI Key>
FGTGRXMIFIZGBG-UHFFFAOYSA-N

