
 CHEMBL1681858

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.9038    0.0455    0.6569 C   0  0  0  0  0
    2.3338   -0.1761    0.1354 C   0  0  0  0  0
    2.4383   -1.5315   -0.6313 C   0  0  0  0  0
    1.7494   -1.4487   -1.9363 N   0  0  0  0  0
    2.2717   -0.3388   -2.7557 C   0  0  0  0  0
    2.1304    0.9911   -1.9778 C   0  0  0  0  0
    2.7907    1.0246   -0.6413 N   0  0  0  0  0
    4.2749    1.1428   -0.7120 C   0  0  0  0  0
    4.7836    2.3416   -1.5359 C   0  0  0  0  0
    4.3420    3.6572   -0.9127 C   0  0  0  0  0
    4.6100    3.7558    0.5160 N   0  0  0  0  0
    4.6338    2.6341    1.3352 C   0  0  0  0  0
    4.5458    2.6927    2.5621 O   0  0  0  0  0
    4.9491    1.3160    0.6594 C   0  0  0  0  0
    4.4415    5.0657    1.1375 C   0  0  0  0  0
    5.7717    5.6904    1.4964 C   0  0  0  0  0
    6.4521    6.5132    0.5871 C   0  0  0  0  0
    7.6873    7.0736    0.9266 C   0  0  0  0  0
    8.2520    6.8092    2.1732 C   0  0  0  0  0
    7.5941    5.9878    3.0836 C   0  0  0  0  0
    6.3601    5.4292    2.7443 C   0  0  0  0  0
    9.7733    7.4989    2.5860 Cl  0  0  0  0  0
    1.7419   -2.6872   -2.6085 C   0  0  0  0  0
    0.8307   -3.7038   -2.2524 C   0  0  0  0  0
    0.8281   -4.9163   -2.9491 C   0  0  0  0  0
    1.7202   -5.0990   -4.0014 C   0  0  0  0  0
    2.5981   -4.0637   -4.2865 C   0  0  0  0  0
    2.6186   -2.8757   -3.6261 N   0  0  0  0  0
    1.7846   -6.3360   -4.8166 C   0  0  0  0  0
    2.8152   -6.6098   -5.4181 O   0  0  0  0  0
    0.6377   -7.1015   -4.8707 N   0  0  0  0  0
    0.5576   -8.2886   -5.6883 C   0  0  0  0  0
   -0.3592   -3.5016   -1.0108 Cl  0  0  0  0  0
    0.8344    0.9911    1.2061 H   0  0  0  0  0
    0.6275   -0.7560    1.3516 H   0  0  0  0  0
    0.1561    0.0569   -0.1414 H   0  0  0  0  0
    2.9300   -0.2827    1.0446 H   0  0  0  0  0
    2.0171   -2.3232   -0.0015 H   0  0  0  0  0
    3.4972   -1.7797   -0.7855 H   0  0  0  0  0
    3.3249   -0.4951   -3.0219 H   0  0  0  0  0
    1.6927   -0.2560   -3.6842 H   0  0  0  0  0
    2.4591    1.8213   -2.6090 H   0  0  0  0  0
    1.0612    1.1898   -1.8293 H   0  0  0  0  0
    4.6828    0.2336   -1.1709 H   0  0  0  0  0
    4.4741    2.2899   -2.5841 H   0  0  0  0  0
    5.8820    2.3142   -1.5617 H   0  0  0  0  0
    4.8595    4.4822   -1.4155 H   0  0  0  0  0
    3.2652    3.8055   -1.0539 H   0  0  0  0  0
    6.0407    1.2827    0.5386 H   0  0  0  0  0
    4.7142    0.5029    1.3501 H   0  0  0  0  0
    3.8201    4.9777    2.0371 H   0  0  0  0  0
    3.8910    5.7258    0.4554 H   0  0  0  0  0
    6.0248    6.7241   -0.3903 H   0  0  0  0  0
    8.2035    7.7127    0.2155 H   0  0  0  0  0
    8.0327    5.7730    4.0541 H   0  0  0  0  0
    5.8563    4.7795    3.4593 H   0  0  0  0  0
    0.1391   -5.6995   -2.6522 H   0  0  0  0  0
    3.3298   -4.1507   -5.0872 H   0  0  0  0  0
   -0.2320   -6.7342   -4.5110 H   0  0  0  0  0
    1.5488   -8.6837   -5.9229 H   0  0  0  0  0
    0.0353   -8.0320   -6.6135 H   0  0  0  0  0
   -0.0210   -9.0384   -5.1433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 33  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1681858

>  <PubChem CID>
53318561

>  <Formula>
C24H29Cl2N5O2

>  <Molecular Weight>
490.429000

>  <IUPAC Name>
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]-2-oxopiperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1C2CCN(C(=O)C2)CC3=CC=C(C=C3)Cl)C4=C(C=C(C=N4)C(=O)NC)Cl

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C2CCN(C(=O)C2)CC3=CC=C(C=C3)Cl)C4=C(C=C(C=N4)C(=O)NC)Cl

>  <InChI Std. ID>
InChI=1S/C24H29Cl2N5O2/c1-16-14-30(23-21(26)11-18(13-28-23)24(33)27-2)9-10-31(16)20-7-8-29(22(32)12-20)15-17-3-5-19(25)6-4-17/h3-6,11,13,16,20H,7-10,12,14-15H2,1-2H3,(H,27,33)/t16-,20?/m0/s1

>  <InChI Key>
ASJOUHJGEOKEFO-DJZRFWRSSA-N

