
 CHEMBL469396

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.1790    0.4706   -0.4744 C   0  0  0  0  0
    3.0848    1.9149    0.5533 S   0  0  0  0  0
    3.6413    3.0070   -0.2076 O   0  0  0  0  0
    1.7448    1.9789    1.0944 O   0  0  0  0  0
    4.0848    1.4942    1.8225 N   0  0  0  0  0
    5.4385    1.8194    2.0235 C   0  0  0  0  0
    6.1589    1.0586    2.6508 O   0  0  0  0  0
    5.8996    3.1554    1.5923 C   0  0  0  0  0
    7.0612    3.3325    0.8380 C   0  0  0  0  0
    7.4022    4.6116    0.3715 C   0  0  0  0  0
    6.5797    5.7256    0.6248 C   0  0  0  0  0
    5.4562    5.5320    1.4464 C   0  0  0  0  0
    5.1269    4.2696    1.9409 C   0  0  0  0  0
    6.8416    7.0482    0.0191 C   0  0  0  0  0
    6.6271    8.2363    0.7383 C   0  0  0  0  0
    6.7815    9.4898    0.1389 C   0  0  0  0  0
    7.1752    9.5926   -1.1976 C   0  0  0  0  0
    7.4116    8.4212   -1.9229 C   0  0  0  0  0
    7.2451    7.1684   -1.3217 C   0  0  0  0  0
    7.3144   10.9457   -1.8484 C   0  0  0  0  0
    6.0533   11.3521   -2.6247 C   0  0  0  0  0
    6.2346   12.6934   -3.1885 N   0  0  0  0  0
    5.0759   13.0975   -4.0033 C   0  0  0  0  0
    5.2255   14.5224   -4.5940 C   0  0  0  0  0
    6.3926   14.6431   -5.5578 C   0  0  0  0  0
    6.2793   14.2397   -6.8974 C   0  0  0  0  0
    7.3731   14.3269   -7.7603 C   0  0  0  0  0
    8.5957   14.8042   -7.2921 C   0  0  0  0  0
    8.7257   15.1989   -5.9625 C   0  0  0  0  0
    7.6305   15.1223   -5.1010 C   0  0  0  0  0
    4.0100   14.8919   -5.2542 O   0  0  0  0  0
    7.9618    2.3234    0.5998 O   0  0  0  0  0
    7.6146    1.3304   -0.2879 C   0  0  0  0  0
    8.1386    0.0644   -0.0099 C   0  0  0  0  0
    7.8915   -1.0053   -0.8709 C   0  0  0  0  0
    7.1317   -0.8061   -2.0213 C   0  0  0  0  0
    6.6209    0.4608   -2.3096 C   0  0  0  0  0
    6.8604    1.5322   -1.4434 C   0  0  0  0  0
    2.7545   -0.3797    0.0582 H   0  0  0  0  0
    4.2208    0.2895   -0.7350 H   0  0  0  0  0
    2.6037    0.6723   -1.3825 H   0  0  0  0  0
    3.8001    0.6391    2.2950 H   0  0  0  0  0
    8.3138    4.7265   -0.2119 H   0  0  0  0  0
    4.7868    6.3601    1.6730 H   0  0  0  0  0
    4.2358    4.1591    2.5550 H   0  0  0  0  0
    6.3227    8.2006    1.7823 H   0  0  0  0  0
    6.5838   10.3845    0.7252 H   0  0  0  0  0
    7.7132    8.4719   -2.9668 H   0  0  0  0  0
    7.4036    6.2802   -1.9301 H   0  0  0  0  0
    8.1848   10.9316   -2.5175 H   0  0  0  0  0
    7.5395   11.6964   -1.0791 H   0  0  0  0  0
    5.1858   11.3445   -1.9534 H   0  0  0  0  0
    5.8623   10.6263   -3.4250 H   0  0  0  0  0
    7.0638   12.6951   -3.7858 H   0  0  0  0  0
    4.1656   13.0746   -3.3906 H   0  0  0  0  0
    4.9186   12.3801   -4.8195 H   0  0  0  0  0
    5.3533   15.2411   -3.7750 H   0  0  0  0  0
    5.3350   13.8507   -7.2744 H   0  0  0  0  0
    7.2721   14.0168   -8.7973 H   0  0  0  0  0
    9.4487   14.8650   -7.9630 H   0  0  0  0  0
    9.6815   15.5627   -5.5941 H   0  0  0  0  0
    7.7515   15.4235   -4.0617 H   0  0  0  0  0
    4.2100   15.6940   -5.7677 H   0  0  0  0  0
    8.7375   -0.0880    0.8854 H   0  0  0  0  0
    8.3008   -1.9872   -0.6463 H   0  0  0  0  0
    6.9471   -1.6366   -2.6986 H   0  0  0  0  0
    6.0393    0.6154   -3.2150 H   0  0  0  0  0
    6.4664    2.5134   -1.6945 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469396

>  <PubChem CID>
42639810

>  <Formula>
C30H30N2O5S

>  <Molecular Weight>
530.639000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)OC4=CC=CC=C4

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H30N2O5S/c1-38(35,36)32-30(34)27-17-16-25(20-29(27)37-26-10-6-3-7-11-26)23-14-12-22(13-15-23)18-19-31-21-28(33)24-8-4-2-5-9-24/h2-17,20,28,31,33H,18-19,21H2,1H3,(H,32,34)/t28-/m0/s1

>  <InChI Key>
QCWRHMIHPOHWFI-NDEPHWFRSA-N

