
 SCHEMBL2765432

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.9328   -1.0405   -3.2655 C   0  0  0  0  0
    6.8704   -0.1924   -2.5598 C   0  0  0  0  0
    5.4341   -0.6947   -2.8622 C   0  0  0  0  0
    5.1044   -1.9740   -2.2020 N   0  0  0  0  0
    5.3714   -1.8598   -0.7508 C   0  0  0  0  0
    6.8061   -1.3615   -0.4278 C   0  0  0  0  0
    7.1381   -0.0924   -1.1091 N   0  0  0  0  0
    6.9683   -1.1581    1.0794 C   0  0  0  0  0
    3.7003   -2.3561   -2.4174 C   0  0  0  0  0
    3.3564   -2.6553   -3.8611 C   0  0  0  0  0
    3.6805   -3.8935   -4.4248 C   0  0  0  0  0
    3.3129   -4.1891   -5.7394 C   0  0  0  0  0
    2.6012   -3.2600   -6.5128 C   0  0  0  0  0
    2.3440   -1.9960   -5.9761 C   0  0  0  0  0
    2.7096   -1.7000   -4.6588 C   0  0  0  0  0
    2.1418   -3.6269   -7.8118 N   0  0  0  0  0
    3.0774   -4.3795   -8.6445 C   0  0  0  0  0
    0.8697   -3.3660   -8.3638 C   0  0  0  0  0
    0.6456   -3.6199   -9.5542 O   0  0  0  0  0
   -0.2907   -2.8802   -7.5497 C   0  0  0  0  0
   -1.3223   -2.1176   -8.1173 C   0  0  0  0  0
   -2.3802   -1.6481   -7.3903 N   0  0  0  0  0
   -2.4622   -1.9376   -6.0708 C   0  0  0  0  0
   -1.5190   -2.7490   -5.4559 C   0  0  0  0  0
   -0.4528   -3.2449   -6.2082 C   0  0  0  0  0
   -3.6279   -1.3814   -5.3590 C   0  0  0  0  0
   -3.5318   -0.8910   -4.0412 C   0  0  0  0  0
   -4.6522   -0.3817   -3.3762 C   0  0  0  0  0
   -5.8812   -0.3560   -4.0220 C   0  0  0  0  0
   -6.0099   -0.8203   -5.3230 C   0  0  0  0  0
   -4.8880   -1.3237   -5.9872 C   0  0  0  0  0
   -6.9540    0.1258   -3.3814 F   0  0  0  0  0
   -1.4006   -1.7933   -9.5835 C   0  0  0  0  0
    8.9385   -0.6630   -3.0482 H   0  0  0  0  0
    7.7931   -0.9956   -4.3513 H   0  0  0  0  0
    7.8948   -2.0944   -2.9737 H   0  0  0  0  0
    6.9555    0.8231   -2.9671 H   0  0  0  0  0
    5.3406   -0.7965   -3.9499 H   0  0  0  0  0
    4.7223    0.0813   -2.5472 H   0  0  0  0  0
    4.6429   -1.1781   -0.2893 H   0  0  0  0  0
    5.2353   -2.8427   -0.2831 H   0  0  0  0  0
    7.5274   -2.1301   -0.7323 H   0  0  0  0  0
    6.5334    0.6364   -0.7312 H   0  0  0  0  0
    6.2725   -0.4026    1.4617 H   0  0  0  0  0
    7.9862   -0.8347    1.3244 H   0  0  0  0  0
    6.7783   -2.0928    1.6180 H   0  0  0  0  0
    3.0160   -1.5882   -2.0288 H   0  0  0  0  0
    3.4788   -3.2648   -1.8423 H   0  0  0  0  0
    4.2048   -4.6425   -3.8329 H   0  0  0  0  0
    3.5373   -5.1821   -6.1247 H   0  0  0  0  0
    1.8593   -1.2256   -6.5720 H   0  0  0  0  0
    2.4842   -0.7134   -4.2561 H   0  0  0  0  0
    2.8920   -5.4497   -8.5036 H   0  0  0  0  0
    4.1131   -4.1370   -8.3898 H   0  0  0  0  0
    2.9362   -4.1399   -9.7038 H   0  0  0  0  0
   -1.6112   -3.0236   -4.4091 H   0  0  0  0  0
    0.2408   -3.9243   -5.7208 H   0  0  0  0  0
   -2.5755   -0.8846   -3.5240 H   0  0  0  0  0
   -4.5717   -0.0023   -2.3628 H   0  0  0  0  0
   -6.9764   -0.7888   -5.8155 H   0  0  0  0  0
   -4.9969   -1.6833   -7.0105 H   0  0  0  0  0
   -0.4973   -1.2754   -9.9227 H   0  0  0  0  0
   -2.2528   -1.1347   -9.7858 H   0  0  0  0  0
   -1.5588   -2.7035  -10.1665 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  9  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  8  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2765432

>  <PubChem CID>
23728544

>  <Formula>
C27H31FN4O

>  <Molecular Weight>
446.570000

>  <IUPAC Name>
N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N,2-dimethylpyridine-3-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CC=C(C=C2)N(C)C(=O)C3=C(N=C(C=C3)C4=CC=C(C=C4)F)C

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC=C(C=C2)N(C)C(=O)C3=C(N=C(C=C3)C4=CC=C(C=C4)F)C

>  <InChI Std. ID>
InChI=1S/C27H31FN4O/c1-18-15-32(16-19(2)29-18)17-21-5-11-24(12-6-21)31(4)27(33)25-13-14-26(30-20(25)3)22-7-9-23(28)10-8-22/h5-14,18-19,29H,15-17H2,1-4H3/t18-,19+

>  <InChI Key>
CNZSGVDMFCIGCV-KDURUIRLSA-N

