
 BCTC

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.8111    2.2319    3.9485 C   0  0  0  0  0
    4.9988    2.0503    2.9765 C   0  0  0  0  0
    6.2677    1.9276    3.8524 C   0  0  0  0  0
    4.8045    0.7254    2.2111 C   0  0  0  0  0
    5.1021    3.1845    1.9402 C   0  0  0  0  0
    3.9688    3.8772    1.4796 C   0  0  0  0  0
    4.0597    4.8431    0.4651 C   0  0  0  0  0
    5.2838    5.1264   -0.1403 C   0  0  0  0  0
    6.4226    4.4804    0.3335 C   0  0  0  0  0
    6.3314    3.5185    1.3486 C   0  0  0  0  0
    5.3021    6.0499   -1.2088 N   0  0  0  0  0
    6.2878    6.1489   -2.1671 C   0  0  0  0  0
    7.2239    5.3664   -2.2852 O   0  0  0  0  0
    6.1212    7.2167   -3.0532 N   0  0  0  0  0
    5.5960    8.5167   -2.6138 C   0  0  0  0  0
    6.7332    9.3981   -2.0481 C   0  0  0  0  0
    7.8438    9.5213   -3.0317 N   0  0  0  0  0
    8.3417    8.1963   -3.4982 C   0  0  0  0  0
    7.1701    7.3716   -4.0695 C   0  0  0  0  0
    8.8868   10.2908   -2.4494 C   0  0  0  0  0
    8.8558   11.6972   -2.4924 C   0  0  0  0  0
    9.8645   12.4239   -1.8570 C   0  0  0  0  0
   10.8813   11.7478   -1.1943 C   0  0  0  0  0
   10.8537   10.3668   -1.2038 C   0  0  0  0  0
    9.8917    9.6391   -1.8120 N   0  0  0  0  0
    7.6241   12.5778   -3.3275 Cl  0  0  0  0  0
    2.8438    2.1601    3.4397 H   0  0  0  0  0
    3.8579    3.2026    4.4553 H   0  0  0  0  0
    3.8105    1.4534    4.7211 H   0  0  0  0  0
    6.5029    2.8777    4.3455 H   0  0  0  0  0
    7.1450    1.6193    3.2736 H   0  0  0  0  0
    6.1363    1.1700    4.6347 H   0  0  0  0  0
    3.8876    0.7411    1.6100 H   0  0  0  0  0
    4.7354   -0.1246    2.8996 H   0  0  0  0  0
    5.6395    0.5303    1.5275 H   0  0  0  0  0
    2.9808    3.6621    1.8771 H   0  0  0  0  0
    3.1487    5.3343    0.1345 H   0  0  0  0  0
    7.4055    4.6918   -0.0786 H   0  0  0  0  0
    7.2522    3.0201    1.6393 H   0  0  0  0  0
    4.4120    6.4357   -1.4823 H   0  0  0  0  0
    4.8114    8.4032   -1.8627 H   0  0  0  0  0
    5.1478    8.9984   -3.4923 H   0  0  0  0  0
    6.3138   10.3828   -1.8120 H   0  0  0  0  0
    7.1007    8.9528   -1.1139 H   0  0  0  0  0
    9.0930    8.3392   -4.2844 H   0  0  0  0  0
    8.8004    7.6312   -2.6764 H   0  0  0  0  0
    6.7263    7.8813   -4.9326 H   0  0  0  0  0
    7.5251    6.3929   -4.4113 H   0  0  0  0  0
    9.8605   13.5099   -1.8782 H   0  0  0  0  0
   11.6765   12.2831   -0.6870 H   0  0  0  0  0
   11.6234    9.7850   -0.7049 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
BCTC

>  <PubChem CID>
9929425

>  <Formula>
C20H25ClN4O

>  <Molecular Weight>
372.897000

>  <IUPAC Name>
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl

>  <InChI Std. ID>
InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)

>  <InChI Key>
ROGUAPYLUCHQGK-UHFFFAOYSA-N

