
 RS-102221

 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1001    1.1422    0.9596 C   0  0  0  0  0
    4.1225    1.3162   -0.0147 O   0  0  0  0  0
    4.5178    2.5943   -0.3079 C   0  0  0  0  0
    3.7104    3.7186   -0.0639 C   0  0  0  0  0
    4.1036    4.9923   -0.4904 C   0  0  0  0  0
    5.3214    5.1376   -1.1687 C   0  0  0  0  0
    6.1502    4.0381   -1.3814 C   0  0  0  0  0
    5.7499    2.7595   -0.9653 C   0  0  0  0  0
    6.6670    1.6302   -1.3054 C   0  0  0  0  0
    7.3703    1.7288   -2.3108 O   0  0  0  0  0
    6.7265    0.4063   -0.4066 C   0  0  0  0  0
    8.1340   -0.1853   -0.3019 C   0  0  0  0  0
    9.1793    0.7648    0.2994 C   0  0  0  0  0
    8.8103    1.2668    1.7045 C   0  0  0  0  0
    9.8732    2.0697    2.3293 N   0  0  0  0  0
    9.5645    2.3153    3.7420 C   0  0  0  0  0
   10.7965    2.8541    4.4531 C   0  0  0  0  0
   11.5012    3.9946    3.7078 C   0  0  0  0  0
   11.3283    4.0429    2.1855 C   0  0  0  0  0
   10.0640    3.3659    1.6674 C   0  0  0  0  0
   13.0120    3.9082    4.0322 C   0  0  0  0  0
   13.7758    3.0077    3.7135 O   0  0  0  0  0
   13.3733    4.9948    4.7600 N   0  0  0  0  0
   12.3263    5.8294    4.9351 C   0  0  0  0  0
   12.3461    6.8921    5.5294 O   0  0  0  0  0
   11.2226    5.2831    4.3259 N   0  0  0  0  0
    5.7428    6.4138   -1.6761 N   0  0  0  0  0
    6.6881    7.3786   -0.6379 S   0  0  0  0  0
    7.3777    6.5338    0.3209 O   0  0  0  0  0
    7.4040    8.3275   -1.4638 O   0  0  0  0  0
    5.4647    8.3324    0.2387 C   0  0  0  0  0
    5.3370    8.2143    1.6232 C   0  0  0  0  0
    4.3517    8.9504    2.2869 C   0  0  0  0  0
    3.4911    9.8025    1.5732 C   0  0  0  0  0
    3.6547    9.9313    0.1835 C   0  0  0  0  0
    4.6465    9.2103   -0.4829 C   0  0  0  0  0
    2.3872   10.5633    2.2707 C   0  0  0  0  0
    2.4619   11.9061    2.0661 F   0  0  0  0  0
    1.1534   10.1840    1.8338 F   0  0  0  0  0
    2.3725   10.3861    3.6206 F   0  0  0  0  0
    3.3538    6.1323   -0.3551 O   0  0  0  0  0
    2.2073    6.0608    0.4865 C   0  0  0  0  0
    2.1296    1.4710    0.5759 H   0  0  0  0  0
    3.3534    1.6543    1.8939 H   0  0  0  0  0
    3.0246    0.0717    1.1736 H   0  0  0  0  0
    2.7467    3.5904    0.4123 H   0  0  0  0  0
    7.0941    4.1716   -1.9079 H   0  0  0  0  0
    6.0536   -0.3462   -0.8333 H   0  0  0  0  0
    6.3700    0.6447    0.5985 H   0  0  0  0  0
    8.4776   -0.4954   -1.2967 H   0  0  0  0  0
    8.0857   -1.0961    0.3076 H   0  0  0  0  0
    9.3216    1.6037   -0.3886 H   0  0  0  0  0
   10.1385    0.2328    0.3442 H   0  0  0  0  0
    8.6297    0.3767    2.3221 H   0  0  0  0  0
    7.8768    1.8401    1.6832 H   0  0  0  0  0
    9.2756    1.3826    4.2431 H   0  0  0  0  0
    8.7187    3.0068    3.8531 H   0  0  0  0  0
   10.5054    3.1723    5.4636 H   0  0  0  0  0
   11.4894    2.0146    4.5978 H   0  0  0  0  0
   11.3347    5.0821    1.8287 H   0  0  0  0  0
   12.1847    3.5601    1.6968 H   0  0  0  0  0
    9.1913    4.0166    1.8097 H   0  0  0  0  0
   10.1917    3.2492    0.5865 H   0  0  0  0  0
   14.3047    5.1697    5.0940 H   0  0  0  0  0
   10.3352    5.7701    4.3262 H   0  0  0  0  0
    4.9274    6.9486   -1.9812 H   0  0  0  0  0
    5.9945    7.5581    2.1896 H   0  0  0  0  0
    4.2554    8.8545    3.3681 H   0  0  0  0  0
    3.0048   10.5974   -0.3839 H   0  0  0  0  0
    4.7727    9.3347   -1.5564 H   0  0  0  0  0
    1.4314    5.4357    0.0334 H   0  0  0  0  0
    1.8021    7.0718    0.5890 H   0  0  0  0  0
    2.4690    5.7043    1.4887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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M  END

>  <Chemical Name>
RS-102221

>  <PubChem CID>
3693566

>  <Formula>
C27H31F3N4O7S

>  <Molecular Weight>
612.621000

>  <IUPAC Name>
N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)

>  <InChI Key>
HZZZZODVDSHQRG-UHFFFAOYSA-N

