
 CHEMBL3263664

 77 81  0  0  0  0  0  0  0  0999 V2000
    7.0785    0.9446   -0.2970 C   0  0  0  0  0
    5.6986    0.5804    0.1179 C   0  0  0  0  0
    4.5848    1.4088    0.1769 C   0  0  0  0  0
    3.5014    0.6975    0.6277 O   0  0  0  0  0
    3.9168   -0.5760    0.8418 C   0  0  0  0  0
    5.2527   -0.6999    0.5486 C   0  0  0  0  0
    4.4123    2.8100   -0.1552 C   0  0  0  0  0
    5.2425    3.4403   -0.8027 O   0  0  0  0  0
    3.2086    3.3308    0.2904 N   0  0  0  0  0
    2.7909    4.6645    0.1220 C   0  0  0  0  0
    1.4345    5.0158   -0.0882 C   0  0  0  0  0
    1.1710    6.4008   -0.2329 C   0  0  0  0  0
    2.1595    7.3899   -0.0940 C   0  0  0  0  0
    3.4658    7.0189    0.2014 C   0  0  0  0  0
    3.7725    5.6610    0.2711 C   0  0  0  0  0
    4.5782    7.9758    0.4562 C   0  0  0  0  0
    5.7436    7.5945    0.3909 O   0  0  0  0  0
    4.2444    9.2706    0.7983 N   0  0  0  0  0
    5.2745   10.2381    1.1287 C   0  0  0  0  0
    5.7428   11.0382   -0.0841 C   0  0  0  0  0
    6.4586   10.1799   -1.1273 C   0  0  0  0  0
    6.9339   10.9668   -2.2525 N   0  0  0  0  0
    6.0445   11.4943   -3.2532 C   0  0  0  0  0
    6.9929   11.9831   -4.3277 C   0  0  0  0  0
    8.2327   12.4128   -3.5509 C   0  0  0  0  0
    8.1938   11.5413   -2.3188 C   0  0  0  0  0
    9.0993   11.4253   -1.5102 O   0  0  0  0  0
    0.3539    4.1366   -0.2734 N   0  0  0  0  0
   -0.7921    4.3085    0.6657 C   0  0  0  0  0
   -2.0835    3.6028    0.1532 C   0  0  0  0  0
   -1.8109    2.1905   -0.2161 N   0  0  0  0  0
   -0.7286    2.1089   -1.2273 C   0  0  0  0  0
    0.5610    2.7245   -0.6598 C   0  0  0  0  0
   -2.9718    1.4477   -0.5182 C   0  0  0  0  0
   -3.3938    1.2364   -1.8449 C   0  0  0  0  0
   -4.4981    0.4380   -2.1501 C   0  0  0  0  0
   -5.2230   -0.1584   -1.1293 C   0  0  0  0  0
   -4.8460    0.0513    0.1947 C   0  0  0  0  0
   -3.7249    0.8427    0.5148 C   0  0  0  0  0
   -3.3505    0.9897    1.9659 C   0  0  0  0  0
    7.2999    0.5295   -1.2848 H   0  0  0  0  0
    7.8062    0.5470    0.4174 H   0  0  0  0  0
    7.2286    2.0268   -0.3410 H   0  0  0  0  0
    3.1626   -1.2626    1.1964 H   0  0  0  0  0
    5.8425   -1.6035    0.6361 H   0  0  0  0  0
    2.5538    2.6645    0.6660 H   0  0  0  0  0
    0.1684    6.7254   -0.5074 H   0  0  0  0  0
    1.8851    8.4283   -0.2465 H   0  0  0  0  0
    4.7998    5.3807    0.5024 H   0  0  0  0  0
    3.2814    9.5219    0.9670 H   0  0  0  0  0
    6.1207    9.7319    1.6072 H   0  0  0  0  0
    4.8374   10.9184    1.8677 H   0  0  0  0  0
    6.4219   11.8290    0.2585 H   0  0  0  0  0
    4.8827   11.5403   -0.5432 H   0  0  0  0  0
    5.7953    9.4141   -1.5401 H   0  0  0  0  0
    7.3191    9.6795   -0.6691 H   0  0  0  0  0
    5.4724   12.3193   -2.8160 H   0  0  0  0  0
    5.3646   10.7189   -3.6170 H   0  0  0  0  0
    7.2507   11.1548   -4.9995 H   0  0  0  0  0
    6.5689   12.7883   -4.9339 H   0  0  0  0  0
    9.1467   12.2387   -4.1236 H   0  0  0  0  0
    8.1689   13.4604   -3.2426 H   0  0  0  0  0
   -1.0359    5.3654    0.8215 H   0  0  0  0  0
   -0.5111    3.8899    1.6404 H   0  0  0  0  0
   -2.8414    3.6677    0.9413 H   0  0  0  0  0
   -2.4681    4.1443   -0.7208 H   0  0  0  0  0
   -0.5281    1.0610   -1.4821 H   0  0  0  0  0
   -1.0012    2.6512   -2.1409 H   0  0  0  0  0
    0.8287    2.1316    0.2209 H   0  0  0  0  0
    1.3411    2.6391   -1.4240 H   0  0  0  0  0
   -2.8646    1.6900   -2.6769 H   0  0  0  0  0
   -4.7817    0.2814   -3.1871 H   0  0  0  0  0
   -6.0767   -0.7886   -1.3620 H   0  0  0  0  0
   -5.4230   -0.4262    0.9837 H   0  0  0  0  0
   -2.2964    0.7416    2.1225 H   0  0  0  0  0
   -3.9370    0.3135    2.5986 H   0  0  0  0  0
   -3.5468    2.0080    2.3120 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
 38 39  2  0  0  0
 38 74  1  0  0  0
 39 40  1  0  0  0
 40 75  1  0  0  0
 40 76  1  0  0  0
 40 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3263664

>  <PubChem CID>
71233912

>  <Formula>
C31H37N5O4

>  <Molecular Weight>
543.668000

>  <IUPAC Name>
3-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)N4CCN(CC4)C5=CC=CC=C5C

>  <Isomeric SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NCCCN3CCCC3=O)N4CCN(CC4)C5=CC=CC=C5C

>  <InChI Std. ID>
InChI=1S/C31H37N5O4/c1-22-7-3-4-8-26(22)34-16-18-35(19-17-34)27-11-10-24(21-25(27)33-31(39)29-23(2)12-20-40-29)30(38)32-13-6-15-36-14-5-9-28(36)37/h3-4,7-8,10-12,20-21H,5-6,9,13-19H2,1-2H3,(H,32,38)(H,33,39)

>  <InChI Key>
CUNFSBHQGSXLTC-UHFFFAOYSA-N

