
 CHEMBL1784212

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1725    1.7034    6.0242 C   0  0  0  0  0
   10.9460    2.1883    4.8116 C   0  0  0  0  0
   10.1191    3.0562    4.0228 O   0  0  0  0  0
    9.2666    2.4421    3.1669 C   0  0  0  0  0
    9.1822    1.2455    2.9556 O   0  0  0  0  0
    8.3534    3.4380    2.5751 C   0  0  0  0  0
    7.1389    3.0277    2.0305 C   0  0  0  0  0
    6.2566    3.9846    1.5256 C   0  0  0  0  0
    6.6141    5.3470    1.5643 C   0  0  0  0  0
    7.8067    5.7353    2.0787 N   0  0  0  0  0
    8.6453    4.7911    2.5687 C   0  0  0  0  0
    5.7456    6.3477    1.0622 N   0  0  0  0  0
    5.9263    6.4697   -0.4088 C   0  0  0  0  0
    5.0244    7.5913   -0.9769 C   0  0  0  0  0
    5.2562    8.8542   -0.2619 N   0  0  0  0  0
    5.0181    8.7165    1.1808 C   0  0  0  0  0
    5.9500    7.6433    1.7716 C   0  0  0  0  0
    6.2805    9.7294   -0.6307 C   0  0  0  0  0
    6.9340   10.3445    0.2122 O   0  0  0  0  0
    6.4176    9.8675   -1.9961 N   0  0  0  0  0
    7.3628   10.6974   -2.6607 C   0  0  0  0  0
    8.5563   11.0680   -2.0267 C   0  0  0  0  0
    9.4344   11.9676   -2.6225 C   0  0  0  0  0
    9.1327   12.5072   -3.8667 C   0  0  0  0  0
    7.9755   12.1200   -4.5547 C   0  0  0  0  0
    7.7044   12.6766   -5.8156 C   0  0  0  0  0
    6.5799   12.2968   -6.5433 C   0  0  0  0  0
    5.7159   11.3450   -6.0227 C   0  0  0  0  0
    5.9612   10.7960   -4.7607 C   0  0  0  0  0
    7.0830   11.1765   -3.9785 C   0  0  0  0  0
    4.7298    3.4400    0.9235 Cl  0  0  0  0  0
   10.8029    1.0826    6.6661 H   0  0  0  0  0
    9.2964    1.1195    5.7246 H   0  0  0  0  0
    9.8009    2.5532    6.6069 H   0  0  0  0  0
   11.3275    1.3538    4.2126 H   0  0  0  0  0
   11.8093    2.7777    5.1373 H   0  0  0  0  0
    6.8709    1.9734    2.0227 H   0  0  0  0  0
    9.5760    5.1841    2.9641 H   0  0  0  0  0
    5.6619    5.5331   -0.9137 H   0  0  0  0  0
    6.9744    6.6974   -0.6447 H   0  0  0  0  0
    5.2064    7.6957   -2.0497 H   0  0  0  0  0
    3.9679    7.3304   -0.8411 H   0  0  0  0  0
    5.1705    9.6747    1.6883 H   0  0  0  0  0
    3.9678    8.4322    1.3182 H   0  0  0  0  0
    6.9873    7.9898    1.6745 H   0  0  0  0  0
    5.7210    7.5231    2.8372 H   0  0  0  0  0
    5.5643    9.6762   -2.4888 H   0  0  0  0  0
    8.8249   10.6711   -1.0511 H   0  0  0  0  0
   10.3447   12.2591   -2.1049 H   0  0  0  0  0
    9.8195   13.2307   -4.3013 H   0  0  0  0  0
    8.3741   13.4203   -6.2432 H   0  0  0  0  0
    6.3855   12.7395   -7.5163 H   0  0  0  0  0
    4.8463   11.0297   -6.5935 H   0  0  0  0  0
    5.2555   10.0502   -4.4089 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784212

>  <PubChem CID>
24751997

>  <Formula>
C23H23ClN4O3

>  <Molecular Weight>
438.912000

>  <IUPAC Name>
ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCN(CC2)C(=O)NC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN4O3/c1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,14-15H,2,10-13H2,1H3,(H,26,30)

>  <InChI Key>
AYLATHCHTKLRSS-UHFFFAOYSA-N

