
 fauc-365

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.6923    1.0175   -0.5143 C   0  0  0  0  0
   -0.8003    0.7556   -0.2050 C   0  0  0  0  0
   -1.1789   -0.6322   -0.5676 N   0  0  0  0  0
   -0.2524   -1.6630   -0.0498 C   0  0  0  0  0
    1.2234   -1.2999   -0.3492 C   0  0  0  0  0
    1.6382    0.0556    0.1057 N   0  0  0  0  0
    1.6535    0.1310    1.5778 C   0  0  0  0  0
    2.2565    1.4379    2.1104 C   0  0  0  0  0
    2.1729    1.4920    3.6406 C   0  0  0  0  0
    2.8582    2.7270    4.2186 C   0  0  0  0  0
    2.2306    3.9674    3.8108 N   0  0  0  0  0
    1.2356    4.5719    4.5620 C   0  0  0  0  0
    0.7542    4.0178    5.5455 O   0  0  0  0  0
    0.8695    5.9063    4.1073 C   0  0  0  0  0
    0.9512    6.4719    2.8502 C   0  0  0  0  0
    0.5698    7.8567    2.8224 C   0  0  0  0  0
    0.5466    8.7858    1.7533 C   0  0  0  0  0
    0.1601   10.1112    1.9753 C   0  0  0  0  0
   -0.2120   10.5289    3.2454 C   0  0  0  0  0
   -0.2139    9.6315    4.3156 C   0  0  0  0  0
    0.1793    8.2980    4.0876 C   0  0  0  0  0
    0.2497    7.0246    5.2426 S   0  0  0  0  0
   -2.5663   -0.8574   -0.3911 C   0  0  0  0  0
   -3.5156   -0.3962   -1.3426 C   0  0  0  0  0
   -4.8928   -0.5775   -1.1213 C   0  0  0  0  0
   -5.3436   -1.2277    0.0291 C   0  0  0  0  0
   -4.4283   -1.6997    0.9615 C   0  0  0  0  0
   -3.0604   -1.5129    0.7544 C   0  0  0  0  0
   -6.1003   -0.0159   -2.2289 Cl  0  0  0  0  0
   -2.9690    0.3546   -2.8178 Cl  0  0  0  0  0
    0.8352    0.9709   -1.6030 H   0  0  0  0  0
    0.9500    2.0465   -0.2445 H   0  0  0  0  0
   -1.3884    1.4873   -0.7681 H   0  0  0  0  0
   -1.0023    0.9368    0.8584 H   0  0  0  0  0
   -0.3571   -1.7904    1.0321 H   0  0  0  0  0
   -0.4773   -2.6267   -0.5246 H   0  0  0  0  0
    1.8842   -2.0568    0.0913 H   0  0  0  0  0
    1.3902   -1.3599   -1.4334 H   0  0  0  0  0
    2.2720   -0.6914    1.9615 H   0  0  0  0  0
    0.6560   -0.0091    2.0077 H   0  0  0  0  0
    1.7260    2.3051    1.7061 H   0  0  0  0  0
    3.3025    1.5155    1.7902 H   0  0  0  0  0
    2.6509    0.5995    4.0619 H   0  0  0  0  0
    1.1206    1.4713    3.9498 H   0  0  0  0  0
    3.9028    2.7721    3.8923 H   0  0  0  0  0
    2.8552    2.6683    5.3123 H   0  0  0  0  0
    2.6633    4.4897    3.0628 H   0  0  0  0  0
    1.2815    5.9333    1.9705 H   0  0  0  0  0
    0.8389    8.4734    0.7540 H   0  0  0  0  0
    0.1540   10.8173    1.1484 H   0  0  0  0  0
   -0.5075   11.5625    3.4113 H   0  0  0  0  0
   -0.5088    9.9593    5.3080 H   0  0  0  0  0
   -6.4077   -1.3688    0.2019 H   0  0  0  0  0
   -4.7771   -2.2057    1.8596 H   0  0  0  0  0
   -2.3897   -1.8708    1.5297 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
fauc-365

>  <PubChem CID>
10276451

>  <Formula>
C23H25Cl2N3OS

>  <Molecular Weight>
462.433000

>  <IUPAC Name>
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3S2)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3S2)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H25Cl2N3OS/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)

>  <InChI Key>
CPTSTFKVXWZGEV-UHFFFAOYSA-N

