
 CHEMBL441532

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2809    0.5356   -1.4128 C   0  0  0  0  0
   -0.2045    0.1900   -1.2066 C   0  0  0  0  0
   -0.4636   -1.2236   -0.8881 N   0  0  0  0  0
    0.4371   -1.7762    0.1288 C   0  0  0  0  0
    1.9210   -1.4946   -0.1853 C   0  0  0  0  0
    2.2053   -0.0644   -0.4262 N   0  0  0  0  0
    2.2921    0.6368    0.7907 C   0  0  0  0  0
    3.5360    0.7721    1.4251 C   0  0  0  0  0
    3.5835    1.4186    2.6704 C   0  0  0  0  0
    2.4165    1.8889    3.2520 C   0  0  0  0  0
    1.2393    1.7209    2.5539 C   0  0  0  0  0
    1.1594    1.1190    1.3462 N   0  0  0  0  0
    4.8229    0.3126    0.7959 C   0  0  0  0  0
    5.4235    1.3699    0.0095 N   0  0  0  0  0
    6.7452    1.7247    0.1535 C   0  0  0  0  0
    7.4857    1.2200    0.9908 O   0  0  0  0  0
    7.2814    2.7452   -0.7945 C   0  0  0  0  0
    8.6695    2.7946   -0.9894 C   0  0  0  0  0
    9.2291    3.7236   -1.8681 C   0  0  0  0  0
    8.4059    4.6157   -2.5527 C   0  0  0  0  0
    7.0259    4.5852   -2.3530 C   0  0  0  0  0
    6.4618    3.6579   -1.4715 C   0  0  0  0  0
   -1.7256   -1.7054   -1.2152 C   0  0  0  0  0
   -2.3905   -1.1606   -2.1056 O   0  0  0  0  0
   -2.2982   -2.9922   -0.5703 C   0  0  0  0  0
   -1.6840   -4.2484   -1.2158 C   0  0  0  0  0
   -2.3139   -5.5328   -0.7076 C   0  0  0  0  0
   -3.5330   -6.0299   -1.2016 C   0  0  0  0  0
   -4.1053   -7.1850   -0.6621 C   0  0  0  0  0
   -3.4660   -7.8519    0.3784 C   0  0  0  0  0
   -2.2560   -7.3814    0.8797 C   0  0  0  0  0
   -1.6813   -6.2304    0.3378 C   0  0  0  0  0
   -4.1764   -9.2656    1.0533 Cl  0  0  0  0  0
   -4.3818   -5.2462   -2.4850 Cl  0  0  0  0  0
   -2.1890   -2.9906    0.8932 N   0  0  0  0  0
   -3.0059   -2.3830    1.7978 C   0  0  0  0  0
   -2.7124   -2.4603    2.9910 O   0  0  0  0  0
   -4.2632   -1.6853    1.3351 C   0  0  0  0  0
   -5.4125   -2.6830    1.2630 C   0  0  0  0  0
   -6.6367   -2.0353    0.7985 N   0  0  0  0  0
    1.5812    0.1516   -2.3964 H   0  0  0  0  0
    1.4148    1.6238   -1.4631 H   0  0  0  0  0
   -0.7539    0.4872   -2.1070 H   0  0  0  0  0
   -0.6314    0.7766   -0.3854 H   0  0  0  0  0
    0.1478   -1.3502    1.0953 H   0  0  0  0  0
    0.3161   -2.8567    0.1971 H   0  0  0  0  0
    2.5551   -1.9013    0.6128 H   0  0  0  0  0
    2.1937   -2.0400   -1.0982 H   0  0  0  0  0
    4.5352    1.5538    3.1802 H   0  0  0  0  0
    2.4280    2.3799    4.2186 H   0  0  0  0  0
    0.2939    2.0723    2.9577 H   0  0  0  0  0
    4.6706   -0.5410    0.1280 H   0  0  0  0  0
    5.5122   -0.0351    1.5741 H   0  0  0  0  0
    4.8846    1.6962   -0.7788 H   0  0  0  0  0
    9.3200    2.1040   -0.4565 H   0  0  0  0  0
   10.3059    3.7515   -2.0141 H   0  0  0  0  0
    8.8422    5.3412   -3.2366 H   0  0  0  0  0
    6.3891    5.2942   -2.8789 H   0  0  0  0  0
    5.3883    3.6824   -1.3128 H   0  0  0  0  0
   -3.3691   -2.9793   -0.7994 H   0  0  0  0  0
   -0.6036   -4.2963   -1.0395 H   0  0  0  0  0
   -1.7745   -4.1964   -2.3081 H   0  0  0  0  0
   -5.0492   -7.5603   -1.0488 H   0  0  0  0  0
   -1.7591   -7.9012    1.6956 H   0  0  0  0  0
   -0.7383   -5.8765    0.7500 H   0  0  0  0  0
   -1.3927   -3.4317    1.3317 H   0  0  0  0  0
   -4.0956   -1.1901    0.3739 H   0  0  0  0  0
   -4.4873   -0.8882    2.0547 H   0  0  0  0  0
   -5.5892   -3.1294    2.2485 H   0  0  0  0  0
   -5.1692   -3.5058    0.5826 H   0  0  0  0  0
   -6.9206   -1.3164    1.4638 H   0  0  0  0  0
   -7.3948   -2.7171    0.7790 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  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 13  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 59  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 35  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
 40 71  1  0  0  0
 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL441532

>  <PubChem CID>
44412676

>  <Formula>
C29H32Cl2N6O3

>  <Molecular Weight>
583.514000

>  <IUPAC Name>
N-[[2-[4-[(2R)-2-(3-aminopropanoylamino)-3-(2,4-dichlorophenyl)propanoyl]piperazin-1-yl]pyridin-3-yl]methyl]benzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1C2=C(C=CC=N2)CNC(=O)C3=CC=CC=C3)C(=O)C(CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <Isomeric SMILES>
C1CN(CCN1C2=C(C=CC=N2)CNC(=O)C3=CC=CC=C3)C(=O)[C@@H](CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <InChI Std. ID>
InChI=1S/C29H32Cl2N6O3/c30-23-9-8-21(24(31)18-23)17-25(35-26(38)10-11-32)29(40)37-15-13-36(14-16-37)27-22(7-4-12-33-27)19-34-28(39)20-5-2-1-3-6-20/h1-9,12,18,25H,10-11,13-17,19,32H2,(H,34,39)(H,35,38)/t25-/m1/s1

>  <InChI Key>
AHEQLHPQBXIPCC-RUZDIDTESA-N

