
 BW-245C

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.2473   -1.5363    6.2641 C   0  0  0  0  0
   -0.2761   -1.4804    6.2965 C   0  0  0  0  0
   -0.7771   -0.0436    6.1651 C   0  0  0  0  0
   -0.2535    0.6643    4.9008 C   0  0  0  0  0
    1.2881    0.5651    4.8624 C   0  0  0  0  0
    1.8043   -0.8664    5.0124 C   0  0  0  0  0
   -0.9018    0.1677    3.5804 C   0  0  0  0  0
   -2.4252    0.3517    3.5387 C   0  0  0  0  0
   -3.0313   -0.1448    2.2212 C   0  0  0  0  0
   -4.4826   -0.0392    2.2118 N   0  0  0  0  0
   -5.3805   -1.1473    2.5377 C   0  0  0  0  0
   -6.7234   -0.4605    2.2571 C   0  0  0  0  0
   -7.8304   -0.9767    2.3265 O   0  0  0  0  0
   -6.4983    0.8351    1.9175 N   0  0  0  0  0
   -5.1724    1.1062    1.8686 C   0  0  0  0  0
   -4.6885    2.1829    1.5625 O   0  0  0  0  0
   -5.2404   -1.6024    3.9882 C   0  0  0  0  0
   -6.1396   -2.7821    4.3538 C   0  0  0  0  0
   -5.8966   -3.2176    5.8018 C   0  0  0  0  0
   -6.8059   -4.3846    6.1795 C   0  0  0  0  0
   -6.6389   -4.7763    7.6502 C   0  0  0  0  0
   -7.5035   -5.9734    8.0321 C   0  0  0  0  0
   -8.9681   -5.6516    7.9335 C   0  0  0  0  0
   -9.6146   -4.9814    8.7214 O   0  0  0  0  0
   -9.5332   -6.1368    6.8120 O   0  0  0  0  0
   -0.3375    0.8892    2.4825 O   0  0  0  0  0
    1.6484   -1.0346    7.1540 H   0  0  0  0  0
    1.5834   -2.5786    6.3096 H   0  0  0  0  0
   -0.6356   -1.9089    7.2393 H   0  0  0  0  0
   -0.6877   -2.0994    5.4907 H   0  0  0  0  0
   -1.8701   -0.0282    6.2130 H   0  0  0  0  0
   -0.4378    0.5217    7.0436 H   0  0  0  0  0
   -0.4935    1.7327    4.9920 H   0  0  0  0  0
    1.6881    1.0024    3.9412 H   0  0  0  0  0
    1.6953    1.1683    5.6849 H   0  0  0  0  0
    1.5355   -1.4565    4.1291 H   0  0  0  0  0
    2.8993   -0.8556    5.0627 H   0  0  0  0  0
   -0.6639   -0.8886    3.4171 H   0  0  0  0  0
   -2.6760    1.4120    3.6649 H   0  0  0  0  0
   -2.8873   -0.1817    4.3705 H   0  0  0  0  0
   -2.7590   -1.1880    2.0236 H   0  0  0  0  0
   -2.6535    0.4637    1.3912 H   0  0  0  0  0
   -5.2185   -1.9528    1.8146 H   0  0  0  0  0
   -7.2161    1.4974    1.6765 H   0  0  0  0  0
   -5.4456   -0.7639    4.6666 H   0  0  0  0  0
   -4.2035   -1.9093    4.1671 H   0  0  0  0  0
   -5.9430   -3.6214    3.6762 H   0  0  0  0  0
   -7.1927   -2.5072    4.2373 H   0  0  0  0  0
   -6.0839   -2.3716    6.4744 H   0  0  0  0  0
   -4.8473   -3.5091    5.9326 H   0  0  0  0  0
   -6.5822   -5.2466    5.5394 H   0  0  0  0  0
   -7.8465   -4.0992    5.9876 H   0  0  0  0  0
   -6.8891   -3.9196    8.2874 H   0  0  0  0  0
   -5.5885   -5.0251    7.8436 H   0  0  0  0  0
   -7.3010   -6.2756    9.0654 H   0  0  0  0  0
   -7.2726   -6.8421    7.4045 H   0  0  0  0  0
  -10.4550   -5.8064    6.8439 H   0  0  0  0  0
   -0.5457    1.8333    2.6049 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 26  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
BW-245C

>  <PubChem CID>
119304

>  <Formula>
C19H32N2O5

>  <Molecular Weight>
368.474000

>  <IUPAC Name>
7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)

>  <InChI Key>
ZIDQIOZJEJFMOH-UHFFFAOYSA-N

