
 CHEMBL142383

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.5177   -0.1858    4.2974 C   0  0  0  0  0
    2.5223   -0.0054    3.1947 C   0  0  0  0  0
    3.0873    1.1541    2.8070 C   0  0  0  0  0
    3.9299    1.2039    1.5529 C   0  0  0  0  0
    4.5807   -0.0910    1.3235 N   0  0  0  0  0
    3.8711   -1.2519    1.5854 C   0  0  0  0  0
    4.1212   -2.3543    1.0968 O   0  0  0  0  0
    2.8329   -1.1383    2.4780 N   0  0  0  0  0
    5.8998   -0.0763    0.8592 C   0  0  0  0  0
    6.5167    0.9614    0.6240 O   0  0  0  0  0
    6.4932   -1.3092    0.7459 N   0  0  0  0  0
    7.8483   -1.4974    0.2539 C   0  0  0  0  0
    8.2114   -2.9794    0.2872 C   0  0  0  0  0
    9.6399   -3.2942   -0.1706 C   0  0  0  0  0
   10.0025   -2.8510   -1.5282 N   0  0  0  0  0
    9.1393   -3.4203   -2.5686 C   0  0  0  0  0
    9.5198   -2.8885   -3.9556 C   0  0  0  0  0
   10.9992   -3.1708   -4.3284 C   0  0  0  0  0
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   10.1882   -5.3549   -4.9703 O   0  0  0  0  0
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    3.1225    1.6304    0.3074 C   0  0  0  0  0
    1.7680    1.2762    0.1280 C   0  0  0  0  0
    1.0504    1.7018   -0.9910 C   0  0  0  0  0
    1.6957    2.4669   -1.9607 C   0  0  0  0  0
    3.0465    2.8037   -1.8350 C   0  0  0  0  0
    3.7520    2.3859   -0.7007 C   0  0  0  0  0
    0.9411    2.9228   -3.1201 N   0  0  0  0  0
    1.5313    2.9696   -4.2043 O   0  0  0  0  0
   -0.2448    3.2394   -2.9403 O   0  0  0  0  0
    2.9117    2.4022    3.5879 C   0  0  0  0  0
    2.6754    2.4304    4.7853 O   0  0  0  0  0
    3.0790    3.4839    2.7909 O   0  0  0  0  0
    2.9695    4.7557    3.4383 C   0  0  0  0  0
    0.8282   -1.0057    4.0638 H   0  0  0  0  0
    0.8926    0.7015    4.4331 H   0  0  0  0  0
    2.0200   -0.4224    5.2394 H   0  0  0  0  0
    4.7159    1.9529    1.7172 H   0  0  0  0  0
    2.3890   -2.0215    2.7092 H   0  0  0  0  0
    5.8474   -2.0896    0.6431 H   0  0  0  0  0
    8.5234   -0.9119    0.8888 H   0  0  0  0  0
    7.8976   -1.0882   -0.7603 H   0  0  0  0  0
    7.4887   -3.5520   -0.3066 H   0  0  0  0  0
    8.0972   -3.3481    1.3154 H   0  0  0  0  0
    9.7951   -4.3776   -0.0771 H   0  0  0  0  0
   10.3224   -2.8183    0.5460 H   0  0  0  0  0
    8.0969   -3.1315   -2.3980 H   0  0  0  0  0
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    8.8250   -3.3176   -4.6883 H   0  0  0  0  0
    9.3395   -1.8040   -3.9776 H   0  0  0  0  0
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   11.8019   -1.5492   -3.0969 H   0  0  0  0  0
   11.5749   -4.2708   -1.7327 H   0  0  0  0  0
   12.0479   -2.7292   -1.0227 H   0  0  0  0  0
    9.8217   -3.5570   -6.8111 H   0  0  0  0  0
   10.3014   -2.4608   -8.9444 H   0  0  0  0  0
   12.0707   -0.7302   -9.1029 H   0  0  0  0  0
   13.3813   -0.1251   -7.0882 H   0  0  0  0  0
   12.9547   -1.2058   -4.9539 H   0  0  0  0  0
   11.3429   -6.9957   -5.5896 H   0  0  0  0  0
    9.5937   -7.1112   -5.8427 H   0  0  0  0  0
   10.2377   -7.2727   -4.1955 H   0  0  0  0  0
    1.2402    0.6698    0.8601 H   0  0  0  0  0
    0.0018    1.4310   -1.0951 H   0  0  0  0  0
    3.5524    3.3907   -2.5981 H   0  0  0  0  0
    4.8046    2.6567   -0.6061 H   0  0  0  0  0
    3.9663    5.0889    3.7401 H   0  0  0  0  0
    2.2988    4.7373    4.3032 H   0  0  0  0  0
    2.5675    5.4680    2.7125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
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  4 47  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 48  1  0  0  0
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  9 10  2  0  0  0
 11 12  1  0  0  0
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 21 22  2  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
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 33 34  2  0  0  0
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 34 35  1  0  0  0
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 42 43  1  0  0  0
 43 76  1  0  0  0
 43 77  1  0  0  0
 43 78  1  0  0  0
M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL142383

>  <PubChem CID>
10393665

>  <Formula>
C30H35N5O8

>  <Molecular Weight>
593.637000

>  <IUPAC Name>
methyl 3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC

>  <Isomeric SMILES>
CC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC

>  <InChI Std. ID>
InChI=1S/C30H35N5O8/c1-20-24(26(36)42-2)25(21-10-12-23(13-11-21)35(40)41)34(29(39)32-20)28(38)31-16-7-17-33-18-14-30(15-19-33,27(37)43-3)22-8-5-4-6-9-22/h4-6,8-13,25H,7,14-19H2,1-3H3,(H,31,38)(H,32,39)

>  <InChI Key>
AXXIDQZJAQSNEN-UHFFFAOYSA-N

