
 CHEMBL47120

 81 83  0  0  0  0  0  0  0  0999 V2000
    1.6321    1.8284   -3.9001 C   0  0  0  0  0
    2.8620    2.4972   -3.3089 C   0  0  0  0  0
    2.9610    2.2708   -1.7993 C   0  0  0  0  0
    4.1916    2.9772   -1.2283 C   0  0  0  0  0
    4.3975    2.7288    0.2011 N   0  0  0  0  0
    3.8165    3.6914    1.1481 C   0  0  0  0  0
    2.3491    3.4580    1.4580 C   0  0  0  0  0
    1.9847    2.2529    2.0923 C   0  0  0  0  0
    0.6621    1.9906    2.4434 C   0  0  0  0  0
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    2.3667    8.0156    0.5437 C   0  0  0  0  0
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    2.1568   13.5853    0.6349 C   0  0  0  0  0
    1.4648   14.7578    1.3280 C   0  0  0  0  0
    2.3419   15.9992    1.3479 C   0  0  0  0  0
    5.1331    1.6631    0.7044 C   0  0  0  0  0
    5.3181    1.4902    1.9113 O   0  0  0  0  0
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    2.8240    3.5717   -3.5236 H   0  0  0  0  0
    3.7569    2.1001   -3.8026 H   0  0  0  0  0
    3.0045    1.1963   -1.5905 H   0  0  0  0  0
    2.0531    2.6396   -1.3119 H   0  0  0  0  0
    4.1227    4.0590   -1.3893 H   0  0  0  0  0
    5.0833    2.6496   -1.7726 H   0  0  0  0  0
    4.0094    4.6936    0.7541 H   0  0  0  0  0
    4.3630    3.6536    2.0990 H   0  0  0  0  0
    2.7449    1.5094    2.3281 H   0  0  0  0  0
    0.4065    1.0539    2.9320 H   0  0  0  0  0
   -1.3544    2.7352    2.4549 H   0  0  0  0  0
   -0.7690    4.8631    1.3544 H   0  0  0  0  0
    2.0438    6.8159    2.3051 H   0  0  0  0  0
    2.6835    8.8789    1.1267 H   0  0  0  0  0
    1.9895    6.9065   -2.6452 H   0  0  0  0  0
    1.2679    4.9026   -1.4714 H   0  0  0  0  0
    3.6044    8.9076   -2.3941 H   0  0  0  0  0
    3.6148    9.8100   -0.9102 H   0  0  0  0  0
    2.6233    9.9653   -4.1210 H   0  0  0  0  0
    1.2897   11.0764   -3.9629 H   0  0  0  0  0
   -1.1672    8.3455   -4.0742 H   0  0  0  0  0
   -0.7603   11.0489   -2.9072 H   0  0  0  0  0
   -2.2225   10.0711   -2.8368 H   0  0  0  0  0
   -1.0589   10.9084   -5.5307 H   0  0  0  0  0
   -3.9908   10.5059   -4.4838 H   0  0  0  0  0
   -3.4969   10.8194   -6.2058 H   0  0  0  0  0
   -2.4209   12.9849   -5.4930 H   0  0  0  0  0
   -2.9019   12.6631   -3.7695 H   0  0  0  0  0
    1.1969   11.9603    1.6861 H   0  0  0  0  0
    0.2585   12.5476    0.3228 H   0  0  0  0  0
    2.4039   13.8574   -0.3980 H   0  0  0  0  0
    3.1138   13.3621    1.1221 H   0  0  0  0  0
    1.2036   14.4842    2.3566 H   0  0  0  0  0
    0.5283   14.9924    0.8078 H   0  0  0  0  0
    3.2679   15.8158    1.9019 H   0  0  0  0  0
    1.8145   16.8270    1.8328 H   0  0  0  0  0
    2.6037   16.3129    0.3323 H   0  0  0  0  0
    5.0009    0.3316   -0.9915 H   0  0  0  0  0
    6.1407   -0.1646    0.2568 H   0  0  0  0  0
    6.5710    1.1842   -0.8114 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL47120

>  <PubChem CID>
10165009

>  <Formula>
C31H43N3O4

>  <Molecular Weight>
521.702000

>  <IUPAC Name>
butyl N-[[4-[2-[[acetyl(butyl)amino]methyl]phenyl]phenyl]methyl]-N-[2-(cyclopropylmethylamino)-2-oxoethyl]carbamate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC1=CC=CC=C1C2=CC=C(C=C2)CN(CC(=O)NCC3CC3)C(=O)OCCCC)C(=O)C

>  <Isomeric SMILES>
CCCCN(CC1=CC=CC=C1C2=CC=C(C=C2)CN(CC(=O)NCC3CC3)C(=O)OCCCC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C31H43N3O4/c1-4-6-18-33(24(3)35)22-28-10-8-9-11-29(28)27-16-14-26(15-17-27)21-34(31(37)38-19-7-5-2)23-30(36)32-20-25-12-13-25/h8-11,14-17,25H,4-7,12-13,18-23H2,1-3H3,(H,32,36)

>  <InChI Key>
PGUFJOVRZAXXKM-UHFFFAOYSA-N

