
 CHEMBL300692

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.4164   -0.7510    4.9189 C   0  0  0  0  0
    4.8546   -0.8513    3.4877 C   0  0  0  0  0
    5.1930    0.3128    2.7817 C   0  0  0  0  0
    5.6152    0.2531    1.4515 C   0  0  0  0  0
    5.6936   -1.0001    0.8316 C   0  0  0  0  0
    5.3606   -2.1730    1.5127 C   0  0  0  0  0
    4.9430   -2.0916    2.8434 C   0  0  0  0  0
    6.1140   -0.9886   -0.5079 N   0  0  0  0  0
    6.2696   -2.0352   -1.3857 C   0  0  0  0  0
    6.6281   -1.5182   -2.6120 C   0  0  0  0  0
    6.7084   -0.1136   -2.4670 C   0  0  0  0  0
    6.4347    0.1898   -1.1452 C   0  0  0  0  0
    6.3977    1.4542   -0.4275 C   0  0  0  0  0
    5.9699    1.4555    0.8109 N   0  0  0  0  0
    6.8188    2.6627   -0.9946 N   0  0  0  0  0
    8.2384    2.7235   -1.4094 C   0  0  0  0  0
    8.5694    4.0352   -2.1449 C   0  0  0  0  0
    8.2211    5.2682   -1.4054 N   0  0  0  0  0
    6.7789    5.1817   -1.0726 C   0  0  0  0  0
    6.3552    3.9003   -0.3206 C   0  0  0  0  0
    9.0244    5.4566   -0.1822 C   0  0  0  0  0
   10.5144    5.5685   -0.4360 C   0  0  0  0  0
   11.0281    6.6111   -1.2236 C   0  0  0  0  0
   12.4005    6.7084   -1.4572 C   0  0  0  0  0
   13.2588    5.7657   -0.9040 C   0  0  0  0  0
   12.7724    4.7269   -0.1199 C   0  0  0  0  0
   11.4010    4.6282    0.1166 C   0  0  0  0  0
   14.5758    5.8584   -1.1307 F   0  0  0  0  0
    4.1498   -1.7313    5.3271 H   0  0  0  0  0
    3.5371   -0.1040    5.0003 H   0  0  0  0  0
    5.2247   -0.3390    5.5316 H   0  0  0  0  0
    5.1356    1.2835    3.2687 H   0  0  0  0  0
    5.4167   -3.1485    1.0418 H   0  0  0  0  0
    4.6881   -3.0058    3.3758 H   0  0  0  0  0
    6.0981   -3.0593   -1.0879 H   0  0  0  0  0
    6.8016   -2.0913   -3.5138 H   0  0  0  0  0
    6.9458    0.6010   -3.2440 H   0  0  0  0  0
    8.4828    1.8982   -2.0839 H   0  0  0  0  0
    8.8784    2.6077   -0.5267 H   0  0  0  0  0
    9.6267    4.0385   -2.4328 H   0  0  0  0  0
    8.0197    4.0492   -3.0963 H   0  0  0  0  0
    6.4762    6.0629   -0.4934 H   0  0  0  0  0
    6.2119    5.2396   -2.0114 H   0  0  0  0  0
    6.7399    3.9344    0.7059 H   0  0  0  0  0
    5.2598    3.8871   -0.2597 H   0  0  0  0  0
    8.8458    4.6626    0.5520 H   0  0  0  0  0
    8.7165    6.3899    0.3081 H   0  0  0  0  0
   10.3529    7.3420   -1.6642 H   0  0  0  0  0
   12.8030    7.5096   -2.0681 H   0  0  0  0  0
   13.4625    4.0030    0.3012 H   0  0  0  0  0
   11.0284    3.8123    0.7323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300692

>  <PubChem CID>
10571450

>  <Formula>
C23H23FN4

>  <Molecular Weight>
374.463000

>  <IUPAC Name>
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-methylpyrrolo[1,2-a]quinoxaline

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N3C=CC=C3C(=N2)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N3C=CC=C3C(=N2)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C23H23FN4/c1-17-4-9-21-20(15-17)25-23(22-3-2-10-28(21)22)27-13-11-26(12-14-27)16-18-5-7-19(24)8-6-18/h2-10,15H,11-14,16H2,1H3

>  <InChI Key>
JUSBDZIBILCYFG-UHFFFAOYSA-N

