
 CHEMBL481130

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.1008    0.0693    4.1570 C   0  0  0  0  0
    3.3722   -0.0203    3.4325 N   0  0  0  0  0
    3.2553   -1.0102    2.3587 C   0  0  0  0  0
    3.7527    1.3093    2.9243 C   0  0  0  0  0
    5.1501    1.3497    2.3010 C   0  0  0  0  0
    5.4854    2.7511    1.7945 C   0  0  0  0  0
    6.8010    2.7043    1.2414 O   0  0  0  0  0
    7.2878    3.8756    0.7329 C   0  0  0  0  0
    8.6770    3.9990    0.7574 C   0  0  0  0  0
    9.3005    5.1304    0.2266 C   0  0  0  0  0
    8.5440    6.1353   -0.3888 C   0  0  0  0  0
    7.1460    6.0115   -0.3933 C   0  0  0  0  0
    6.5212    4.8882    0.1606 C   0  0  0  0  0
    9.1885    7.3607   -1.0084 C   0  0  0  0  0
   10.4997    7.1373   -1.6635 N   0  0  0  0  0
   10.3739    6.2039   -2.7916 C   0  0  0  0  0
   11.0294    8.4423   -2.1167 C   0  0  0  0  0
   12.4332    8.3824   -2.7371 C   0  0  0  0  0
   12.9441    9.7677   -3.1409 C   0  0  0  0  0
   12.1099   10.4100   -4.1423 N   0  0  0  0  0
   12.1827   10.0698   -5.4785 C   0  0  0  0  0
   12.9678    9.2419   -5.9261 O   0  0  0  0  0
   11.2034   10.7337   -6.3874 C   0  0  0  0  0
   10.6355   11.9788   -6.0900 C   0  0  0  0  0
    9.7035   12.5528   -6.9631 C   0  0  0  0  0
    9.3466   11.8934   -8.1453 C   0  0  0  0  0
    9.9313   10.6630   -8.4555 C   0  0  0  0  0
   10.8578   10.0866   -7.5815 C   0  0  0  0  0
    8.1987   12.5443   -9.2591 Cl  0  0  0  0  0
    9.0294   14.0805   -6.5162 Cl  0  0  0  0  0
    2.1873    0.7578    5.0049 H   0  0  0  0  0
    1.8244   -0.9054    4.5750 H   0  0  0  0  0
    1.2827    0.4131    3.5134 H   0  0  0  0  0
    2.8904   -1.9667    2.7507 H   0  0  0  0  0
    4.2306   -1.2261    1.9118 H   0  0  0  0  0
    2.5715   -0.6823    1.5675 H   0  0  0  0  0
    3.7481    2.0191    3.7624 H   0  0  0  0  0
    3.0108    1.6696    2.1995 H   0  0  0  0  0
    5.2293    0.6586    1.4540 H   0  0  0  0  0
    5.9058    1.0281    3.0285 H   0  0  0  0  0
    5.4578    3.4719    2.6206 H   0  0  0  0  0
    4.7499    3.0295    1.0323 H   0  0  0  0  0
    9.2809    3.2078    1.1937 H   0  0  0  0  0
   10.3851    5.2072    0.2628 H   0  0  0  0  0
    6.5288    6.7843   -0.8468 H   0  0  0  0  0
    5.4410    4.8228    0.0985 H   0  0  0  0  0
    9.3101    8.0855   -0.1924 H   0  0  0  0  0
    8.4923    7.8049   -1.7334 H   0  0  0  0  0
    9.9128    5.2567   -2.4953 H   0  0  0  0  0
   11.3611    5.9254   -3.1739 H   0  0  0  0  0
    9.7834    6.6254   -3.6124 H   0  0  0  0  0
   11.0815    9.1176   -1.2522 H   0  0  0  0  0
   10.3300    8.8958   -2.8311 H   0  0  0  0  0
   12.4371    7.7399   -3.6234 H   0  0  0  0  0
   13.1323    7.9453   -2.0139 H   0  0  0  0  0
   13.9600    9.6793   -3.5416 H   0  0  0  0  0
   12.9794   10.4349   -2.2734 H   0  0  0  0  0
   11.3399   10.9714   -3.8081 H   0  0  0  0  0
   10.9250   12.5244   -5.1966 H   0  0  0  0  0
    9.6707   10.1450   -9.3760 H   0  0  0  0  0
   11.3086    9.1272   -7.8337 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481130

>  <PubChem CID>
44568195

>  <Formula>
C23H31Cl2N3O2

>  <Molecular Weight>
452.420000

>  <IUPAC Name>
3,4-dichloro-N-[3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]propyl]benzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN(C)CCCNC(=O)C2=CC(=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN(C)CCCNC(=O)C2=CC(=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H31Cl2N3O2/c1-27(2)13-5-15-30-20-9-6-18(7-10-20)17-28(3)14-4-12-26-23(29)19-8-11-21(24)22(25)16-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,29)

>  <InChI Key>
BVHMEFMIZAWJTC-UHFFFAOYSA-N

