
 CHEMBL1688992

 71 72  0  0  0  0  0  0  0  0999 V2000
    4.7449    1.2770    2.9854 C   0  0  0  0  0
    4.4623    0.8405    1.6631 O   0  0  0  0  0
    4.4561    1.7573    0.6400 C   0  0  0  0  0
    4.5902    3.1373    0.9006 C   0  0  0  0  0
    4.5448    4.0775   -0.1233 C   0  0  0  0  0
    4.3251    3.6566   -1.4203 C   0  0  0  0  0
    4.1890    2.2923   -1.6924 C   0  0  0  0  0
    4.3006    1.2856   -0.6999 C   0  0  0  0  0
    4.2309   -0.0871   -1.1016 N   0  0  0  0  0
    4.5089   -1.1183   -0.0708 C   0  0  0  0  0
    4.6289   -2.5599   -0.6153 C   0  0  0  0  0
    5.5234   -2.7091   -1.7871 N   0  0  0  0  0
    4.9392   -1.8460   -2.8278 C   0  0  0  0  0
    4.7973   -0.3553   -2.4558 C   0  0  0  0  0
    6.9074   -2.3471   -1.4280 C   0  0  0  0  0
    7.9198   -2.5975   -2.5537 C   0  0  0  0  0
    9.3614   -2.2862   -2.1297 C   0  0  0  0  0
    9.8953   -3.2429   -1.0648 C   0  0  0  0  0
   11.2973   -2.9925   -0.7971 N   0  0  0  0  0
   11.7392   -2.4765    0.4040 C   0  0  0  0  0
   10.9883   -2.1610    1.3219 O   0  0  0  0  0
   13.2108   -2.2819    0.5486 C   0  0  0  0  0
   14.1466   -3.0017   -0.2036 C   0  0  0  0  0
   15.5145   -2.7692   -0.0256 C   0  0  0  0  0
   15.9632   -1.8451    0.9205 C   0  0  0  0  0
   15.0341   -1.1320    1.6773 C   0  0  0  0  0
   13.6647   -1.3534    1.4944 C   0  0  0  0  0
   17.3210   -1.7013    0.9942 O   0  0  0  0  0
   17.8315   -1.2495    2.2498 C   0  0  0  0  0
   19.3485   -1.2825    2.1986 C   0  0  0  0  0
   19.8463   -0.9072    3.4062 F   0  0  0  0  0
   -0.0185   -0.5927   -0.3017 C   0  0  0  0  0
   -0.1461   -1.0398   -1.4213 O   0  0  0  0  0
   -0.4206    0.8618    0.1050 C   0  0  0  0  0
   -0.9080    1.7145   -0.6049 O   0  0  0  0  0
   -0.2040    1.0573    1.4247 O   0  0  0  0  0
    0.4251   -1.2855    0.7691 O   0  0  0  0  0
    3.9206    1.8814    3.3757 H   0  0  0  0  0
    5.6977    1.8140    3.0416 H   0  0  0  0  0
    4.8337    0.3877    3.6168 H   0  0  0  0  0
    4.7340    3.5164    1.9071 H   0  0  0  0  0
    4.6635    5.1355    0.0968 H   0  0  0  0  0
    4.2575    4.3786   -2.2294 H   0  0  0  0  0
    3.9868    2.0369   -2.7283 H   0  0  0  0  0
    3.6894   -1.1304    0.6570 H   0  0  0  0  0
    5.4496   -0.8927    0.4454 H   0  0  0  0  0
    4.9664   -3.2240    0.1909 H   0  0  0  0  0
    3.6290   -2.9239   -0.8876 H   0  0  0  0  0
    5.5025   -1.9359   -3.7636 H   0  0  0  0  0
    3.9418   -2.2382   -3.0736 H   0  0  0  0  0
    5.7829    0.1195   -2.5456 H   0  0  0  0  0
    4.1390    0.0725   -3.2209 H   0  0  0  0  0
    7.1917   -2.9632   -0.5683 H   0  0  0  0  0
    6.9969   -1.3028   -1.1086 H   0  0  0  0  0
    7.6870   -1.9579   -3.4130 H   0  0  0  0  0
    7.8532   -3.6362   -2.8983 H   0  0  0  0  0
    9.4317   -1.2510   -1.7714 H   0  0  0  0  0
   10.0026   -2.3465   -3.0182 H   0  0  0  0  0
    9.8214   -4.2774   -1.4151 H   0  0  0  0  0
    9.3246   -3.1575   -0.1367 H   0  0  0  0  0
   11.9469   -3.1269   -1.5586 H   0  0  0  0  0
   13.8414   -3.7642   -0.9125 H   0  0  0  0  0
   16.2368   -3.3282   -0.6159 H   0  0  0  0  0
   15.3365   -0.3871    2.4056 H   0  0  0  0  0
   12.9483   -0.7915    2.0916 H   0  0  0  0  0
   17.4834   -1.8999    3.0616 H   0  0  0  0  0
   17.5164   -0.2212    2.4567 H   0  0  0  0  0
   19.7313   -0.5961    1.4370 H   0  0  0  0  0
   19.7198   -2.2847    1.9642 H   0  0  0  0  0
   -0.5009    1.9859    1.5572 H   0  0  0  0  0
    0.4394   -0.6834    1.5480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 32 37  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688992

>  <PubChem CID>
53325348

>  <Formula>
C26H34FN3O7

>  <Molecular Weight>
519.570000

>  <IUPAC Name>
4-(2-fluoroethoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)OCCF.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)OCCF.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H32FN3O3.C2H2O4/c1-30-23-7-3-2-6-22(23)28-17-15-27(16-18-28)14-5-4-13-26-24(29)20-8-10-21(11-9-20)31-19-12-25;3-1(4)2(5)6/h2-3,6-11H,4-5,12-19H2,1H3,(H,26,29);(H,3,4)(H,5,6)

>  <InChI Key>
AMTKMJBLJKYBIO-UHFFFAOYSA-N

