
 CHEMBL315814

 98103  0  0  0  0  0  0  0  0999 V2000
    0.6267   -0.7566  -12.9581 C   0  0  0  0  0
    1.2418    0.3081  -12.1681 N   0  0  0  0  0
    1.0942    0.0304  -10.7305 C   0  0  0  0  0
    1.7181    1.1318   -9.8555 C   0  0  0  0  0
    1.2804    2.4829  -10.1994 N   0  0  0  0  0
    1.2397    2.7537  -11.6461 C   0  0  0  0  0
    0.6126    1.6090  -12.4644 C   0  0  0  0  0
    1.2947    3.5905   -9.3509 C   0  0  0  0  0
    1.1623    4.7249   -9.8336 O   0  0  0  0  0
    1.3984    3.4237   -7.7860 C   0  0  0  0  0
    2.7529    2.8124   -7.3408 C   0  0  0  0  0
    3.9465    3.7008   -7.6813 C   0  0  0  0  0
    3.8462    4.9796   -6.9704 N   0  0  0  0  0
    2.6183    5.6817   -7.3749 C   0  0  0  0  0
    1.3591    4.8394   -7.1248 C   0  0  0  0  0
    5.0565    5.7859   -7.2229 C   0  0  0  0  0
    5.1418    7.0051   -6.2923 C   0  0  0  0  0
    6.4213    7.8598   -6.4729 C   0  0  0  0  0
    6.4221    9.0006   -5.4177 C   0  0  0  0  0
    7.8927    9.3739   -5.2901 C   0  0  0  0  0
    8.6201    8.1491   -5.6026 N   0  0  0  0  0
    7.6884    7.0995   -6.0080 C   0  0  0  0  0
    9.9688    7.8719   -5.4437 C   0  0  0  0  0
   10.4328    6.7524   -5.6567 O   0  0  0  0  0
   10.9000    8.9287   -4.9549 C   0  0  0  0  0
   10.8051   10.2595   -5.3640 C   0  0  0  0  0
   11.5955   11.2369   -4.7579 C   0  0  0  0  0
   12.5946   10.8654   -3.8482 C   0  0  0  0  0
   12.7885    9.5091   -3.5290 C   0  0  0  0  0
   11.9176    8.5527   -4.0671 C   0  0  0  0  0
   13.7846    9.1884   -2.6439 O   0  0  0  0  0
   14.3941    7.9146   -2.8516 C   0  0  0  0  0
   13.2682   11.8887   -3.2253 O   0  0  0  0  0
   14.6869   11.8251   -3.3453 C   0  0  0  0  0
   11.4735   12.5689   -5.0713 O   0  0  0  0  0
   10.1263   13.0225   -5.1870 C   0  0  0  0  0
    6.5068    8.4591   -7.8953 C   0  0  0  0  0
    5.4580    9.2618   -8.3884 C   0  0  0  0  0
    5.5022    9.8231   -9.6732 C   0  0  0  0  0
    6.6042    9.5910  -10.4965 C   0  0  0  0  0
    7.6522    8.8012  -10.0299 C   0  0  0  0  0
    7.6045    8.2424   -8.7468 C   0  0  0  0  0
    6.7373   10.2531  -12.0857 Cl  0  0  0  0  0
    4.1639   10.7977  -10.1696 Cl  0  0  0  0  0
    0.1461    2.6598   -7.2805 C   0  0  0  0  0
    0.2232    1.4905   -6.5060 C   0  0  0  0  0
   -0.9333    0.8307   -6.0753 C   0  0  0  0  0
   -2.1897    1.3355   -6.3967 C   0  0  0  0  0
   -2.2934    2.4951   -7.1533 C   0  0  0  0  0
   -1.1394    3.1475   -7.5954 C   0  0  0  0  0
    0.7489   -0.5611  -14.0288 H   0  0  0  0  0
   -0.4437   -0.8674  -12.7475 H   0  0  0  0  0
    1.1173   -1.7148  -12.7549 H   0  0  0  0  0
    1.5893   -0.9198  -10.4826 H   0  0  0  0  0
    0.0348   -0.0727  -10.4665 H   0  0  0  0  0
    1.4753    0.8995   -8.8223 H   0  0  0  0  0
    2.8116    1.1172   -9.9630 H   0  0  0  0  0
    0.6758    3.6728  -11.8476 H   0  0  0  0  0
    2.2749    2.9269  -11.9697 H   0  0  0  0  0
   -0.4644    1.5679  -12.2530 H   0  0  0  0  0
    0.7284    1.8442  -13.5294 H   0  0  0  0  0
    2.9415    1.8223   -7.7558 H   0  0  0  0  0
    2.7487    2.6691   -6.2506 H   0  0  0  0  0
    4.8527    3.1730   -7.3568 H   0  0  0  0  0
    4.0289    3.8441   -8.7667 H   0  0  0  0  0
    2.4940    6.5971   -6.7867 H   0  0  0  0  0
    2.6807    5.9925   -8.4238 H   0  0  0  0  0
    1.2295    4.7297   -6.0379 H   0  0  0  0  0
    0.4938    5.4200   -7.4705 H   0  0  0  0  0
    5.1015    6.0881   -8.2759 H   0  0  0  0  0
    5.9396    5.1638   -7.0300 H   0  0  0  0  0
    5.0850    6.6507   -5.2537 H   0  0  0  0  0
    4.2676    7.6502   -6.4303 H   0  0  0  0  0
    6.0682    8.6244   -4.4484 H   0  0  0  0  0
    5.8033    9.8657   -5.6751 H   0  0  0  0  0
    8.1318   10.1308   -6.0400 H   0  0  0  0  0
    8.1506    9.7414   -4.2933 H   0  0  0  0  0
    8.1289    6.4239   -6.7466 H   0  0  0  0  0
    7.4848    6.5041   -5.1083 H   0  0  0  0  0
   10.1301   10.5347   -6.1617 H   0  0  0  0  0
   11.9957    7.5051   -3.7853 H   0  0  0  0  0
   15.3539    7.9109   -2.3246 H   0  0  0  0  0
   14.5985    7.7265   -3.9129 H   0  0  0  0  0
   13.7762    7.1176   -2.4250 H   0  0  0  0  0
   15.1163   11.6913   -2.3496 H   0  0  0  0  0
   15.0290   12.7866   -3.7370 H   0  0  0  0  0
   15.0456   11.0397   -4.0180 H   0  0  0  0  0
    9.5013   12.6533   -4.3660 H   0  0  0  0  0
    9.7017   12.7369   -6.1542 H   0  0  0  0  0
   10.1336   14.1153   -5.1385 H   0  0  0  0  0
    4.5868    9.4623   -7.7677 H   0  0  0  0  0
    8.5193    8.6128  -10.6582 H   0  0  0  0  0
    8.4597    7.6449   -8.4410 H   0  0  0  0  0
    1.1791    1.0575   -6.2236 H   0  0  0  0  0
   -0.8497   -0.0774   -5.4834 H   0  0  0  0  0
   -3.0866    0.8252   -6.0536 H   0  0  0  0  0
   -3.2721    2.8988   -7.4028 H   0  0  0  0  0
   -1.2571    4.0505   -8.1926 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4  5  1  0  0  0
  4 56  1  0  0  0
  4 57  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 58  1  0  0  0
  6 59  1  0  0  0
  7 60  1  0  0  0
  7 61  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 14 67  1  0  0  0
 15 68  1  0  0  0
 15 69  1  0  0  0
 16 17  1  0  0  0
 16 70  1  0  0  0
 16 71  1  0  0  0
 17 18  1  0  0  0
 17 72  1  0  0  0
 17 73  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 74  1  0  0  0
 19 75  1  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 78  1  0  0  0
 22 79  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 80  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 81  1  0  0  0
 31 32  1  0  0  0
 32 82  1  0  0  0
 32 83  1  0  0  0
 32 84  1  0  0  0
 33 34  1  0  0  0
 34 85  1  0  0  0
 34 86  1  0  0  0
 34 87  1  0  0  0
 35 36  1  0  0  0
 36 88  1  0  0  0
 36 89  1  0  0  0
 36 90  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 91  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 92  1  0  0  0
 42 93  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 94  1  0  0  0
 47 48  2  0  0  0
 47 95  1  0  0  0
 48 49  1  0  0  0
 48 96  1  0  0  0
 49 50  2  0  0  0
 49 97  1  0  0  0
 50 98  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315814

>  <PubChem CID>
44319224

>  <Formula>
C39H48Cl2N4O5

>  <Molecular Weight>
723.736000

>  <IUPAC Name>
[3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)C2(CCN(CC2)CCC3(CCN(C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC(=C(C=C5)Cl)Cl)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)C2(CCN(CC2)CCC3(CCN(C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC(=C(C=C5)Cl)Cl)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C39H48Cl2N4O5/c1-42-20-22-44(23-21-42)37(47)39(29-8-6-5-7-9-29)14-17-43(18-15-39)16-12-38(30-10-11-31(40)32(41)26-30)13-19-45(27-38)36(46)28-24-33(48-2)35(50-4)34(25-28)49-3/h5-11,24-26H,12-23,27H2,1-4H3

>  <InChI Key>
RQCZULDYXOGDBE-UHFFFAOYSA-N

