
 CHEMBL25098

 77 81  0  0  0  0  0  0  0  0999 V2000
    4.6298    1.1053   -7.9621 C   0  0  0  0  0
    5.6907    1.4367   -6.9552 C   0  0  0  0  0
    5.7883    0.9792   -5.6934 C   0  0  0  0  0
    6.7919    1.3057   -4.7966 O   0  0  0  0  0
    7.8287    2.1052   -5.2070 C   0  0  0  0  0
    7.8372    2.6719   -6.4840 C   0  0  0  0  0
    6.7419    2.3724   -7.4193 C   0  0  0  0  0
    6.7142    2.8719   -8.5387 O   0  0  0  0  0
    8.8814    3.5067   -6.8989 C   0  0  0  0  0
    9.9424    3.7642   -6.0398 C   0  0  0  0  0
    9.9580    3.1889   -4.7689 C   0  0  0  0  0
    8.8971    2.3692   -4.3283 C   0  0  0  0  0
    8.9682    1.7417   -2.9653 C   0  0  0  0  0
    8.3746    0.7025   -2.7094 O   0  0  0  0  0
    9.7622    2.3989   -2.0384 N   0  0  0  0  0
    9.9674    1.9123   -0.6836 C   0  0  0  0  0
   11.4538    1.8209   -0.3179 C   0  0  0  0  0
   12.1696    3.1776   -0.4163 C   0  0  0  0  0
   13.5594    3.1704    0.0671 N   0  0  0  0  0
   14.4486    2.2449   -0.6568 C   0  0  0  0  0
   14.6789    2.5846   -2.1427 C   0  0  0  0  0
   15.1175    3.9822   -2.3713 N   0  0  0  0  0
   14.4656    5.0007   -1.5155 C   0  0  0  0  0
   14.1694    4.5118   -0.0696 C   0  0  0  0  0
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   16.2537    3.5639   -5.9310 C   0  0  0  0  0
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   16.6248    5.8403   -5.3181 C   0  0  0  0  0
   16.0103    5.6344   -4.0638 C   0  0  0  0  0
   15.8602    6.6860   -3.1930 O   0  0  0  0  0
   15.7221    8.0202   -3.7034 C   0  0  0  0  0
   14.4573    8.1849   -4.5482 C   0  0  0  0  0
   15.6361    8.9417   -2.4869 C   0  0  0  0  0
    4.7909    0.0629   -5.1237 C   0  0  0  0  0
    4.9431   -1.3227   -5.2587 C   0  0  0  0  0
    3.9723   -2.1891   -4.7518 C   0  0  0  0  0
    2.8480   -1.6768   -4.1055 C   0  0  0  0  0
    2.6933   -0.2985   -3.9616 C   0  0  0  0  0
    3.6615    0.5702   -4.4687 C   0  0  0  0  0
    3.9111    0.3627   -7.6056 H   0  0  0  0  0
    5.0835    0.6993   -8.8731 H   0  0  0  0  0
    4.0658    2.0053   -8.2292 H   0  0  0  0  0
    8.8744    3.9409   -7.8973 H   0  0  0  0  0
   10.7673    4.3948   -6.3663 H   0  0  0  0  0
   10.8328    3.3663   -4.1482 H   0  0  0  0  0
   10.0274    3.3551   -2.2262 H   0  0  0  0  0
    9.5062    0.9261   -0.5651 H   0  0  0  0  0
    9.4499    2.6053   -0.0128 H   0  0  0  0  0
   11.9300    1.0920   -0.9830 H   0  0  0  0  0
   11.5391    1.4349    0.7055 H   0  0  0  0  0
   11.6052    3.8938    0.1942 H   0  0  0  0  0
   12.1187    3.5374   -1.4494 H   0  0  0  0  0
   15.4235    2.2438   -0.1488 H   0  0  0  0  0
   14.0923    1.2128   -0.5654 H   0  0  0  0  0
   15.4528    1.8851   -2.4806 H   0  0  0  0  0
   13.7606    2.3890   -2.7106 H   0  0  0  0  0
   15.1097    5.8665   -1.3620 H   0  0  0  0  0
   13.5357    5.3332   -1.9918 H   0  0  0  0  0
   15.1183    4.5016    0.4850 H   0  0  0  0  0
   13.5501    5.2579    0.4441 H   0  0  0  0  0
   15.3551    2.3186   -4.4972 H   0  0  0  0  0
   16.3223    2.7512   -6.6489 H   0  0  0  0  0
   17.2123    4.9967   -7.2102 H   0  0  0  0  0
   17.0362    6.8041   -5.5959 H   0  0  0  0  0
   16.6146    8.3173   -4.2642 H   0  0  0  0  0
   13.5719    7.8534   -3.9951 H   0  0  0  0  0
   14.4991    7.5844   -5.4616 H   0  0  0  0  0
   14.3170    9.2287   -4.8461 H   0  0  0  0  0
   14.7765    8.6834   -1.8587 H   0  0  0  0  0
   15.5473    9.9906   -2.7884 H   0  0  0  0  0
   16.5286    8.8338   -1.8611 H   0  0  0  0  0
    5.8171   -1.7334   -5.7585 H   0  0  0  0  0
    4.0952   -3.2639   -4.8589 H   0  0  0  0  0
    2.0945   -2.3525   -3.7090 H   0  0  0  0  0
    1.8194    0.1000   -3.4529 H   0  0  0  0  0
    3.5306    1.6431   -4.3511 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  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
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  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 31 32  1  0  0  0
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 37 38  2  0  0  0
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 40 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL25098

>  <PubChem CID>
19972363

>  <Formula>
C33H37N3O4

>  <Molecular Weight>
539.676000

>  <IUPAC Name>
3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC(C)C)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC(C)C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H37N3O4/c1-23(2)39-29-16-8-7-15-28(29)36-21-19-35(20-22-36)18-10-17-34-33(38)27-14-9-13-26-30(37)24(3)31(40-32(26)27)25-11-5-4-6-12-25/h4-9,11-16,23H,10,17-22H2,1-3H3,(H,34,38)

>  <InChI Key>
AJGRLCBBNXKRHK-UHFFFAOYSA-N

