
 CHEMBL3221571

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.5104   -1.7943   -0.5076 C   0  0  0  0  0
    3.5169   -0.9109    0.2151 C   0  0  0  0  0
    3.5465    0.4960   -0.3836 C   0  0  0  0  0
    4.6005    1.3837    0.2963 C   0  0  0  0  0
    4.5285    2.7894   -0.1343 N   0  0  0  0  0
    4.8302    2.9655   -1.5609 C   0  0  0  0  0
    4.6121    4.4232   -1.9703 C   0  0  0  0  0
    5.4734    5.3992   -1.1597 C   0  0  0  0  0
    5.2735    5.1141    0.3351 C   0  0  0  0  0
    5.4162    3.6289    0.6875 C   0  0  0  0  0
    6.9625    5.3509   -1.5568 C   0  0  0  0  0
    7.1626    5.7432   -2.9512 N   0  0  0  0  0
    7.2604    7.0301   -3.4641 C   0  0  0  0  0
    7.5129    8.3847   -2.4887 S   0  0  0  0  0
    7.1116    7.1285   -4.9628 C   0  0  0  0  0
    6.4927    6.0870   -5.6987 C   0  0  0  0  0
    6.2995    6.2281   -7.0725 C   0  0  0  0  0
    6.7139    7.3440   -7.7980 C   0  0  0  0  0
    7.3514    8.3565   -7.0793 C   0  0  0  0  0
    7.5444    8.2549   -5.6974 C   0  0  0  0  0
    5.6489    5.0814   -7.4533 N   0  0  0  0  0
    5.4908    4.2970   -6.3483 C   0  0  0  0  0
    6.0024    4.8599   -5.2801 N   0  0  0  0  0
    2.5029   -2.7973   -0.0719 H   0  0  0  0  0
    2.7639   -1.8880   -1.5694 H   0  0  0  0  0
    1.5004   -1.3812   -0.4326 H   0  0  0  0  0
    4.5111   -1.3661    0.1463 H   0  0  0  0  0
    3.2536   -0.8587    1.2773 H   0  0  0  0  0
    2.5546    0.9547   -0.2831 H   0  0  0  0  0
    3.7581    0.4080   -1.4555 H   0  0  0  0  0
    5.6027    0.9725    0.1219 H   0  0  0  0  0
    4.4190    1.3394    1.3785 H   0  0  0  0  0
    4.1580    2.3635   -2.1805 H   0  0  0  0  0
    5.8536    2.6416   -1.7931 H   0  0  0  0  0
    4.7909    4.5299   -3.0417 H   0  0  0  0  0
    3.5548    4.6752   -1.8185 H   0  0  0  0  0
    5.1060    6.4128   -1.3609 H   0  0  0  0  0
    5.9742    5.7061    0.9353 H   0  0  0  0  0
    4.2664    5.4445    0.6202 H   0  0  0  0  0
    6.4629    3.3152    0.5807 H   0  0  0  0  0
    5.1537    3.5144    1.7478 H   0  0  0  0  0
    7.3768    4.3421   -1.4546 H   0  0  0  0  0
    7.5526    6.0045   -0.9052 H   0  0  0  0  0
    6.9302    5.0168   -3.6300 H   0  0  0  0  0
    6.5523    7.4288   -8.8672 H   0  0  0  0  0
    7.6987    9.2444   -7.6003 H   0  0  0  0  0
    8.0450    9.0808   -5.1958 H   0  0  0  0  0
    5.3347    4.8610   -8.3872 H   0  0  0  0  0
    4.9972    3.3344   -6.3850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221571

>  <PubChem CID>
90667896

>  <Formula>
C18H26N4S

>  <Molecular Weight>
330.494000

>  <IUPAC Name>
N-[(1-butylpiperidin-4-yl)methyl]-1H-benzimidazole-4-carbothioamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1CCC(CC1)CNC(=S)C2=C3C(=CC=C2)NC=N3

>  <Isomeric SMILES>
CCCCN1CCC(CC1)CNC(=S)C2=C3C(=CC=C2)NC=N3

>  <InChI Std. ID>
InChI=1S/C18H26N4S/c1-2-3-9-22-10-7-14(8-11-22)12-19-18(23)15-5-4-6-16-17(15)21-13-20-16/h4-6,13-14H,2-3,7-12H2,1H3,(H,19,23)(H,20,21)

>  <InChI Key>
AEOAISJQAMBBOS-UHFFFAOYSA-N

