
 SMR000005572

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.8086    6.9258    6.0283 C   0  0  0  0  0
    6.4880    6.6729    5.5636 O   0  0  0  0  0
    6.3839    6.3130    4.2482 C   0  0  0  0  0
    5.1876    6.6815    3.6294 C   0  0  0  0  0
    4.9624    6.3716    2.2888 C   0  0  0  0  0
    5.9289    5.6577    1.5732 C   0  0  0  0  0
    7.1048    5.2351    2.1970 C   0  0  0  0  0
    7.3385    5.5828    3.5340 C   0  0  0  0  0
    5.5793    5.2366   -0.1105 S   0  0  0  0  0
    5.1003    3.8690   -0.0588 O   0  0  0  0  0
    4.7718    6.2884   -0.6914 O   0  0  0  0  0
    7.0709    5.2140   -0.9990 N   0  0  0  0  0
    6.8036    4.4861   -2.3127 C   0  0  0  0  0
    7.9948    3.7136   -2.8251 C   0  0  0  0  0
    8.6966    4.1723   -3.8132 N   0  0  0  0  0
    9.7975    3.4231   -4.2478 C   0  0  0  0  0
   10.6183    3.9552   -5.2440 C   0  0  0  0  0
   11.7207    3.2372   -5.7138 C   0  0  0  0  0
   12.0062    1.9735   -5.1947 C   0  0  0  0  0
   11.1990    1.4326   -4.1933 C   0  0  0  0  0
   10.1074    2.1670   -3.7202 C   0  0  0  0  0
    9.2527    1.6637   -2.6292 C   0  0  0  0  0
    9.4190    0.5578   -2.1304 O   0  0  0  0  0
    8.2595    2.5160   -2.2128 N   0  0  0  0  0
    7.7115    6.5590   -1.2936 C   0  0  0  0  0
    7.7917    7.5562   -0.1425 C   0  0  0  0  0
    8.8643    8.5314   -0.6048 C   0  0  0  0  0
    9.9433    7.6094   -1.1413 C   0  0  0  0  0
    9.1917    6.4002   -1.6970 C   0  0  0  0  0
    7.7299    7.3627    7.0292 H   0  0  0  0  0
    8.3211    7.6511    5.3865 H   0  0  0  0  0
    8.3844    6.0003    6.1165 H   0  0  0  0  0
    4.4289    7.2162    4.1963 H   0  0  0  0  0
    4.0259    6.6661    1.8199 H   0  0  0  0  0
    7.8432    4.6526    1.6519 H   0  0  0  0  0
    8.2591    5.2497    4.0020 H   0  0  0  0  0
    6.4711    5.1950   -3.0788 H   0  0  0  0  0
    6.0028    3.7461   -2.2074 H   0  0  0  0  0
   10.3962    4.9382   -5.6513 H   0  0  0  0  0
   12.3549    3.6663   -6.4864 H   0  0  0  0  0
   12.8610    1.4143   -5.5675 H   0  0  0  0  0
   11.4219    0.4511   -3.7820 H   0  0  0  0  0
    7.6734    2.1838   -1.4574 H   0  0  0  0  0
    7.1700    7.0365   -2.1211 H   0  0  0  0  0
    8.1411    7.0891    0.7797 H   0  0  0  0  0
    6.8433    8.0644    0.0496 H   0  0  0  0  0
    8.4797    9.1741   -1.4050 H   0  0  0  0  0
    9.2302    9.1692    0.2045 H   0  0  0  0  0
   10.5628    8.0959   -1.9012 H   0  0  0  0  0
   10.6071    7.2883   -0.3294 H   0  0  0  0  0
    9.2886    6.3906   -2.7866 H   0  0  0  0  0
    9.6363    5.4772   -1.3075 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 38  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  2  0  0  0
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 25 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
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 27 47  1  0  0  0
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 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
SMR000005572

>  <PubChem CID>
135417679

>  <Formula>
C21H23N3O4S

>  <Molecular Weight>
413.492000

>  <IUPAC Name>
N-cyclopentyl-4-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=NC3=CC=CC=C3C(=O)N2)C4CCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=NC3=CC=CC=C3C(=O)N2)C4CCCC4

>  <InChI Std. ID>
InChI=1S/C21H23N3O4S/c1-28-16-10-12-17(13-11-16)29(26,27)24(15-6-2-3-7-15)14-20-22-19-9-5-4-8-18(19)21(25)23-20/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,22,23,25)

>  <InChI Key>
AANUXMLLBCNNNU-UHFFFAOYSA-N

