
 AC1NT3IW

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.8561    5.7017   -6.1758 C   0  0  0  0  0
    1.8555    4.5621   -6.0909 C   0  0  0  0  0
    2.2834    4.4003   -4.7303 O   0  0  0  0  0
    3.3425    5.1703   -4.3506 C   0  0  0  0  0
    3.9909    5.8927   -5.0938 O   0  0  0  0  0
    3.5717    5.0260   -2.8581 C   0  0  0  0  0
    4.1804    6.3062   -2.2871 C   0  0  0  0  0
    4.3878    6.1864   -0.7840 C   0  0  0  0  0
    5.2344    4.9790   -0.3610 C   0  0  0  0  0
    4.6961    3.6925   -1.0320 C   0  0  0  0  0
    4.4597    3.8246   -2.5410 C   0  0  0  0  0
    6.7489    5.1295   -0.6215 C   0  0  0  0  0
    7.4055    6.3811   -0.1105 N   0  0  0  0  0
    7.1591    6.7378    1.3180 C   0  0  0  0  0
    7.1599    8.2219    1.6446 C   0  0  0  0  0
    6.0443    9.0288    1.3748 C   0  0  0  0  0
    6.0565   10.3936    1.6783 C   0  0  0  0  0
    7.1772   10.9842    2.2519 C   0  0  0  0  0
    8.2866   10.1972    2.5406 C   0  0  0  0  0
    8.2689    8.8291    2.2534 C   0  0  0  0  0
    4.5275   11.4469    1.3171 Br  0  0  0  0  0
    9.0488    6.5287   -0.6547 S   0  0  0  0  0
    9.1121    6.0741   -2.0260 O   0  0  0  0  0
    9.5655    7.8299   -0.2902 O   0  0  0  0  0
    9.9493    5.3251    0.3222 C   0  0  0  0  0
   10.5529    5.7297    1.5166 C   0  0  0  0  0
   11.2525    4.8086    2.2889 C   0  0  0  0  0
   11.4323    3.5020    1.8287 C   0  0  0  0  0
   10.8692    3.1069    0.6139 C   0  0  0  0  0
   10.1286    4.0191   -0.1471 C   0  0  0  0  0
   12.1531    2.5612    2.5186 O   0  0  0  0  0
   12.9538    3.1632    3.5455 C   0  0  0  0  0
   12.1399    4.1767    4.3326 C   0  0  0  0  0
   11.7413    5.2622    3.4869 O   0  0  0  0  0
    0.4784    5.8153   -7.1957 H   0  0  0  0  0
    1.3111    6.6472   -5.8631 H   0  0  0  0  0
    0.0103    5.5203   -5.5040 H   0  0  0  0  0
    2.7041    4.7217   -6.7659 H   0  0  0  0  0
    1.3749    3.6259   -6.3920 H   0  0  0  0  0
    2.5875    4.8879   -2.3885 H   0  0  0  0  0
    3.5193    7.1569   -2.4942 H   0  0  0  0  0
    5.1365    6.5322   -2.7754 H   0  0  0  0  0
    4.8294    7.1132   -0.4263 H   0  0  0  0  0
    3.4047    6.1067   -0.3006 H   0  0  0  0  0
    5.1005    4.8393    0.7186 H   0  0  0  0  0
    5.3738    2.8517   -0.8407 H   0  0  0  0  0
    3.7410    3.4303   -0.5581 H   0  0  0  0  0
    5.4182    3.9139   -3.0669 H   0  0  0  0  0
    3.9930    2.9053   -2.9156 H   0  0  0  0  0
    6.9026    5.0887   -1.7052 H   0  0  0  0  0
    7.2570    4.2638   -0.1821 H   0  0  0  0  0
    7.8606    6.2053    1.9676 H   0  0  0  0  0
    6.1810    6.3660    1.6370 H   0  0  0  0  0
    5.1502    8.6009    0.9379 H   0  0  0  0  0
    7.1970   12.0465    2.4764 H   0  0  0  0  0
    9.1735   10.6456    2.9813 H   0  0  0  0  0
    9.1523    8.2513    2.4982 H   0  0  0  0  0
   10.4876    6.7561    1.8557 H   0  0  0  0  0
   11.0245    2.0933    0.2522 H   0  0  0  0  0
    9.7160    3.7092   -1.1048 H   0  0  0  0  0
   13.3049    2.3643    4.2063 H   0  0  0  0  0
   13.8294    3.6306    3.0779 H   0  0  0  0  0
   12.7364    4.5946    5.1496 H   0  0  0  0  0
   11.2398    3.7216    4.7651 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  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 34  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
AC1NT3IW

>  <PubChem CID>
5323300

>  <Formula>
C25H30BrNO6S

>  <Molecular Weight>
552.480000

>  <IUPAC Name>
ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC(=CC=C2)Br)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC(=CC=C2)Br)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C25H30BrNO6S/c1-2-31-25(28)20-8-6-18(7-9-20)16-27(17-19-4-3-5-21(26)14-19)34(29,30)22-10-11-23-24(15-22)33-13-12-32-23/h3-5,10-11,14-15,18,20H,2,6-9,12-13,16-17H2,1H3

>  <InChI Key>
NPEHVZUAWFRIBL-UHFFFAOYSA-N

