
 UNII-10521U3EQA

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.9251    2.0424   -1.3659 C   0  0  0  0  0
    3.0777    1.1298   -0.9674 C   0  0  0  0  0
    3.9112    1.7209    0.1652 C   0  0  0  0  0
    4.4439    0.4901    0.8611 C   0  0  0  0  0
    3.2589   -0.4540    0.8026 C   0  0  0  0  0
    2.5690   -0.1699   -0.4681 N   0  0  0  0  0
    2.7693   -1.2328   -1.4706 C   0  0  0  0  0
    1.9631   -2.5061   -1.1576 C   0  0  0  0  0
    2.1679   -3.5923   -2.1911 C   0  0  0  0  0
    1.7388   -3.4128   -3.5110 C   0  0  0  0  0
    1.9010   -4.4292   -4.4575 C   0  0  0  0  0
    2.4830   -5.6578   -4.1105 C   0  0  0  0  0
    2.9172   -5.8278   -2.7875 C   0  0  0  0  0
    2.7646   -4.8088   -1.8396 C   0  0  0  0  0
    2.5865   -6.7442   -5.0972 C   0  0  0  0  0
    3.2382   -6.5499   -6.3279 C   0  0  0  0  0
    3.2834   -7.5662   -7.2888 C   0  0  0  0  0
    2.6804   -8.7960   -7.0179 C   0  0  0  0  0
    2.0309   -9.0158   -5.8031 C   0  0  0  0  0
    1.9927   -7.9950   -4.8490 C   0  0  0  0  0
    2.6628  -10.0627   -8.2655 S   0  0  0  0  0
    1.5379  -10.9338   -7.9773 O   0  0  0  0  0
    2.7771   -9.4002   -9.5513 O   0  0  0  0  0
    4.1627  -10.9712   -7.9534 C   0  0  0  0  0
    4.3281  -12.1076   -8.9575 C   0  0  0  0  0
    5.5627  -12.9485   -8.6680 C   0  0  0  0  0
    6.7121  -12.1061   -8.6878 O   0  0  0  0  0
    7.9105  -12.8494   -8.5040 C   0  0  0  0  0
    1.3387    1.6040   -2.1802 H   0  0  0  0  0
    2.3027    3.0122   -1.7074 H   0  0  0  0  0
    1.2471    2.2260   -0.5246 H   0  0  0  0  0
    3.7385    0.9881   -1.8334 H   0  0  0  0  0
    3.2949    2.3067    0.8578 H   0  0  0  0  0
    4.7170    2.3625   -0.2041 H   0  0  0  0  0
    5.2910    0.0735    0.3033 H   0  0  0  0  0
    4.7675    0.6962    1.8849 H   0  0  0  0  0
    3.5714   -1.4946    0.9339 H   0  0  0  0  0
    2.5651   -0.2211    1.6200 H   0  0  0  0  0
    3.8360   -1.4718   -1.5770 H   0  0  0  0  0
    2.4347   -0.8569   -2.4462 H   0  0  0  0  0
    0.8919   -2.2715   -1.1105 H   0  0  0  0  0
    2.2310   -2.8959   -0.1684 H   0  0  0  0  0
    1.2578   -2.4847   -3.8116 H   0  0  0  0  0
    1.5375   -4.2626   -5.4700 H   0  0  0  0  0
    3.3774   -6.7647   -2.4814 H   0  0  0  0  0
    3.1054   -4.9830   -0.8208 H   0  0  0  0  0
    3.7063   -5.5924   -6.5534 H   0  0  0  0  0
    3.7694   -7.3805   -8.2451 H   0  0  0  0  0
    1.5296   -9.9586   -5.5970 H   0  0  0  0  0
    1.4590   -8.1659   -3.9150 H   0  0  0  0  0
    4.1031  -11.3620   -6.9324 H   0  0  0  0  0
    4.9925  -10.2609   -8.0198 H   0  0  0  0  0
    4.4095  -11.6805   -9.9646 H   0  0  0  0  0
    3.4423  -12.7533   -8.9531 H   0  0  0  0  0
    5.6608  -13.7280   -9.4325 H   0  0  0  0  0
    5.4757  -13.4265   -7.6854 H   0  0  0  0  0
    8.7529  -12.1526   -8.5196 H   0  0  0  0  0
    8.0403  -13.5728   -9.3148 H   0  0  0  0  0
    7.8982  -13.3630   -7.5378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
UNII-10521U3EQA

>  <PubChem CID>
24900259

>  <Formula>
C23H31NO3S

>  <Molecular Weight>
401.565000

>  <IUPAC Name>
(2R)-1-[2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)CCCOC

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)CCCOC

>  <InChI Std. ID>
InChI=1S/C23H31NO3S/c1-19-5-3-15-24(19)16-14-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(25,26)18-4-17-27-2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1

>  <InChI Key>
ADRZQEOBUFIYAZ-LJQANCHMSA-N

