
 RS-100235

 70 73  0  0  0  0  0  0  0  0999 V2000
   12.1018   11.5791    2.3462 C   0  0  0  0  0
   12.0225   10.1868    2.6379 O   0  0  0  0  0
   10.9741    9.5424    2.0301 C   0  0  0  0  0
   10.1273    8.7463    2.8175 C   0  0  0  0  0
    9.1090    8.0086    2.1996 C   0  0  0  0  0
    8.9556    8.0246    0.8044 C   0  0  0  0  0
    9.8223    8.8043    0.0313 C   0  0  0  0  0
   10.8322    9.5498    0.6398 C   0  0  0  0  0
    7.8460    7.2406    0.1475 C   0  0  0  0  0
    6.5664    8.0735    0.0547 C   0  0  0  0  0
    5.4502    7.3008   -0.6586 C   0  0  0  0  0
    4.1705    8.0281   -0.6521 N   0  0  0  0  0
    4.1750    9.2629   -1.4493 C   0  0  0  0  0
    4.1823    9.0256   -2.9632 C   0  0  0  0  0
    3.0234    8.1228   -3.4172 C   0  0  0  0  0
    3.0079    6.8519   -2.5506 C   0  0  0  0  0
    3.0491    7.1623   -1.0510 C   0  0  0  0  0
    1.6571    8.8420   -3.3796 C   0  0  0  0  0
    1.5089    9.8797   -4.4911 C   0  0  0  0  0
    0.1685   10.5797   -4.4130 C   0  0  0  0  0
   -0.7392   10.2615   -5.1880 O   0  0  0  0  0
   -0.1283   11.6106   -3.3696 C   0  0  0  0  0
   -1.4720   11.7029   -2.9682 C   0  0  0  0  0
   -1.8783   12.6621   -2.0392 C   0  0  0  0  0
   -0.9636   13.5819   -1.5101 C   0  0  0  0  0
    0.3907   13.4506   -1.8734 C   0  0  0  0  0
    0.8115   12.4955   -2.8225 C   0  0  0  0  0
    2.1163   12.4216   -3.2332 O   0  0  0  0  0
    2.8823   13.5782   -2.8822 C   0  0  0  0  0
    2.6235   13.9576   -1.4395 C   0  0  0  0  0
    1.2590   14.3469   -1.2800 O   0  0  0  0  0
   -1.3261   14.4719   -0.4739 N   0  0  0  0  0
   -3.5461   12.7105   -1.5837 Cl  0  0  0  0  0
   10.3282    8.7804    4.1748 O   0  0  0  0  0
    9.9136    7.6244    4.8935 C   0  0  0  0  0
   11.4008   12.1334    2.9779 H   0  0  0  0  0
   11.9262   11.8252    1.2949 H   0  0  0  0  0
   13.1163   11.9096    2.5909 H   0  0  0  0  0
    8.4131    7.4197    2.7892 H   0  0  0  0  0
    9.7225    8.8298   -1.0512 H   0  0  0  0  0
   11.5220   10.1064    0.0140 H   0  0  0  0  0
    7.6633    6.3179    0.7125 H   0  0  0  0  0
    8.1668    6.9242   -0.8532 H   0  0  0  0  0
    6.7919    9.0030   -0.4797 H   0  0  0  0  0
    6.2344    8.3558    1.0622 H   0  0  0  0  0
    5.3189    6.3516   -0.1225 H   0  0  0  0  0
    5.7689    7.0428   -1.6750 H   0  0  0  0  0
    5.0151    9.9098   -1.1783 H   0  0  0  0  0
    3.2884    9.8491   -1.1771 H   0  0  0  0  0
    4.1564    9.9902   -3.4798 H   0  0  0  0  0
    5.1315    8.5592   -3.2553 H   0  0  0  0  0
    3.2098    7.8152   -4.4547 H   0  0  0  0  0
    2.1199    6.2493   -2.7757 H   0  0  0  0  0
    3.8711    6.2288   -2.8174 H   0  0  0  0  0
    2.1117    7.6500   -0.7553 H   0  0  0  0  0
    3.0722    6.2239   -0.4828 H   0  0  0  0  0
    1.4852    9.3080   -2.4037 H   0  0  0  0  0
    0.8561    8.1005   -3.5006 H   0  0  0  0  0
    1.5490    9.3699   -5.4631 H   0  0  0  0  0
    2.3261   10.5974   -4.5256 H   0  0  0  0  0
   -2.2108   11.0195   -3.3854 H   0  0  0  0  0
    3.9388   13.3331   -3.0281 H   0  0  0  0  0
    2.6202   14.3920   -3.5694 H   0  0  0  0  0
    3.2487   14.8083   -1.1515 H   0  0  0  0  0
    2.8356   13.1270   -0.7555 H   0  0  0  0  0
   -0.6773   15.2531   -0.3999 H   0  0  0  0  0
   -2.3029   14.7523   -0.5118 H   0  0  0  0  0
   10.3167    7.6985    5.9082 H   0  0  0  0  0
   10.3109    6.7084    4.4423 H   0  0  0  0  0
    8.8229    7.5807    4.9760 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 34  1  0  0  0
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  5 39  1  0  0  0
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M  END

>  <Chemical Name>
RS-100235

>  <PubChem CID>
5311416

>  <Formula>
C27H35ClN2O5

>  <Molecular Weight>
503.036000

>  <IUPAC Name>
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-4-yl]propan-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCCN2CCC(CC2)CCC(=O)C3=CC(=C(C4=C3OCCO4)N)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCCN2CCC(CC2)CCC(=O)C3=CC(=C(C4=C3OCCO4)N)Cl)OC

>  <InChI Std. ID>
InChI=1S/C27H35ClN2O5/c1-32-23-8-6-19(16-24(23)33-2)4-3-11-30-12-9-18(10-13-30)5-7-22(31)20-17-21(28)25(29)27-26(20)34-14-15-35-27/h6,8,16-18H,3-5,7,9-15,29H2,1-2H3

>  <InChI Key>
UVOCSZKGWJOKNN-UHFFFAOYSA-N

