
 CHEMBL311150

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.7954    0.3170    2.8473 C   0  0  0  0  0
    2.9845    0.1322    1.9406 C   0  0  0  0  0
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   -0.2988    5.8140   -1.6358 O   0  0  0  0  0
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    3.4319    6.6373    0.3962 C   0  0  0  0  0
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    5.3177    9.4020    3.7454 C   0  0  0  0  0
    5.6265    6.1149    1.2338 N   0  0  0  0  0
    6.2205    5.6071   -0.0144 C   0  0  0  0  0
    7.6705    6.1235   -0.1939 C   0  0  0  0  0
    8.5746    5.9344    0.9643 N   0  0  0  0  0
    7.9110    6.4777    2.1745 C   0  0  0  0  0
    6.4730    5.9660    2.4257 C   0  0  0  0  0
    8.9513    4.5342    1.1348 C   0  0  0  0  0
    2.0086    1.0718    3.6097 H   0  0  0  0  0
    1.5460   -0.6197    3.3589 H   0  0  0  0  0
    0.9034    0.6034    2.2810 H   0  0  0  0  0
    4.5154    1.1710   -0.9258 H   0  0  0  0  0
    5.9612   -0.7189   -0.4271 H   0  0  0  0  0
    3.7404   -1.4866    3.1682 H   0  0  0  0  0
    7.4520   -4.3316    1.9599 H   0  0  0  0  0
    8.5240   -3.2699    2.9048 H   0  0  0  0  0
    8.8500   -3.5672    1.1715 H   0  0  0  0  0
    7.4898   -0.1468    1.3579 H   0  0  0  0  0
    8.3365   -1.1770    0.1580 H   0  0  0  0  0
    8.9526   -1.0187    1.8222 H   0  0  0  0  0
    2.4278    3.0298    2.4046 H   0  0  0  0  0
    1.2622    5.0689    1.7350 H   0  0  0  0  0
    1.1216    3.6718   -2.3379 H   0  0  0  0  0
    2.1684    1.5578   -1.6491 H   0  0  0  0  0
    0.4531    7.7872   -0.5840 H   0  0  0  0  0
    3.4903    5.7043   -0.1540 H   0  0  0  0  0
    3.3045   10.0295    2.2063 H   0  0  0  0  0
    1.3824    9.2895    0.9248 H   0  0  0  0  0
    6.2418    9.4433    4.3300 H   0  0  0  0  0
    4.5546    8.9104    4.3589 H   0  0  0  0  0
    5.0312   10.4317    3.5120 H   0  0  0  0  0
    5.6461    5.8966   -0.9020 H   0  0  0  0  0
    6.2161    4.5111    0.0198 H   0  0  0  0  0
    8.1113    5.6649   -1.0878 H   0  0  0  0  0
    7.6275    7.2002   -0.4060 H   0  0  0  0  0
    8.5290    6.2752    3.0580 H   0  0  0  0  0
    7.8921    7.5695    2.0738 H   0  0  0  0  0
    6.5146    4.8968    2.6693 H   0  0  0  0  0
    6.0431    6.4356    3.3164 H   0  0  0  0  0
    9.6491    4.4281    1.9731 H   0  0  0  0  0
    9.4798    4.1727    0.2454 H   0  0  0  0  0
    8.1003    3.8701    1.3153 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL311150

>  <PubChem CID>
9891594

>  <Formula>
C29H34N4O3

>  <Molecular Weight>
486.616000

>  <IUPAC Name>
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-N,N,3-trimethylbenzamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(=O)N(C)C)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)OC)N4CCN(CC4)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(=O)N(C)C)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)OC)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C29H34N4O3/c1-20-18-23(29(35)31(2)3)10-12-25(20)21-6-8-22(9-7-21)28(34)30-24-11-13-27(36-5)26(19-24)33-16-14-32(4)15-17-33/h6-13,18-19H,14-17H2,1-5H3,(H,30,34)

>  <InChI Key>
DGLGRPPFBPHHJR-UHFFFAOYSA-N

