
 BB-823

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.8766    1.3594   -0.9992 C   0  0  0  0  0
    5.3085    0.8659   -0.9583 C   0  0  0  0  0
    6.1597    1.9147   -1.4199 O   0  0  0  0  0
    7.5281    1.5036   -1.5675 C   0  0  0  0  0
    8.2367    1.3782   -0.1990 C   0  0  0  0  0
    9.7349    1.0757   -0.3500 C   0  0  0  0  0
   10.1003   -0.1719   -1.1795 C   0  0  0  0  0
   11.6239   -0.3326   -1.2209 C   0  0  0  0  0
    9.4635   -1.4451   -0.6199 C   0  0  0  0  0
    8.0226    2.6668    0.5178 N   0  0  0  0  0
    8.2539    2.7772    2.1786 S   0  0  0  0  0
    7.4407    3.8817    2.6377 O   0  0  0  0  0
    8.1369    1.4545    2.7497 O   0  0  0  0  0
    9.9456    3.2999    2.2701 C   0  0  0  0  0
   10.9309    2.4108    2.7001 C   0  0  0  0  0
   12.2740    2.7704    2.5878 C   0  0  0  0  0
   12.6383    4.0211    2.0652 C   0  0  0  0  0
   11.6261    4.9412    1.7460 C   0  0  0  0  0
   10.2821    4.5832    1.8412 C   0  0  0  0  0
   14.0883    4.3506    1.8006 C   0  0  0  0  0
   14.4747    4.0476    0.4253 N   0  0  0  0  0
   15.0481    2.8743   -0.0298 C   0  0  0  0  0
   15.3672    2.9691   -1.3046 N   0  0  0  0  0
   14.9825    4.2238   -1.7010 C   0  0  0  0  0
   14.4120    4.9240   -0.6407 C   0  0  0  0  0
   13.9367    6.2270   -0.7994 C   0  0  0  0  0
   14.0670    6.7502   -2.0803 C   0  0  0  0  0
   14.6238    6.1086   -3.1316 N   0  0  0  0  0
   15.0901    4.8451   -2.9489 C   0  0  0  0  0
   15.2811    1.6640    0.7978 C   0  0  0  0  0
    3.1907    0.5908   -0.6320 H   0  0  0  0  0
    3.5916    1.6282   -2.0215 H   0  0  0  0  0
    3.7611    2.2597   -0.3870 H   0  0  0  0  0
    5.4158   -0.0151   -1.6003 H   0  0  0  0  0
    5.5683    0.5966    0.0697 H   0  0  0  0  0
    8.0203    2.2799   -2.1652 H   0  0  0  0  0
    7.5678    0.5731   -2.1432 H   0  0  0  0  0
    7.7464    0.5858    0.3745 H   0  0  0  0  0
   10.1623    0.9353    0.6462 H   0  0  0  0  0
   10.2394    1.9512   -0.7804 H   0  0  0  0  0
    9.7595   -0.0362   -2.2122 H   0  0  0  0  0
   12.0369   -0.4808   -0.2170 H   0  0  0  0  0
   12.0975    0.5546   -1.6545 H   0  0  0  0  0
   11.9075   -1.1950   -1.8337 H   0  0  0  0  0
    9.7231   -1.5881    0.4347 H   0  0  0  0  0
    9.8043   -2.3267   -1.1735 H   0  0  0  0  0
    8.3727   -1.4135   -0.7003 H   0  0  0  0  0
    7.1826    3.1750    0.2218 H   0  0  0  0  0
   10.6660    1.4192    3.0606 H   0  0  0  0  0
   13.0314    2.0478    2.8826 H   0  0  0  0  0
   11.8708    5.9372    1.3875 H   0  0  0  0  0
    9.5080    5.2884    1.5452 H   0  0  0  0  0
   14.7487    3.7937    2.4742 H   0  0  0  0  0
   14.2854    5.4133    1.9829 H   0  0  0  0  0
   13.4911    6.8017   -0.0007 H   0  0  0  0  0
   13.7086    7.7528   -2.3020 H   0  0  0  0  0
   15.5390    4.3557   -3.8038 H   0  0  0  0  0
   15.9350    1.8846    1.6458 H   0  0  0  0  0
   15.7627    0.8842    0.1981 H   0  0  0  0  0
   14.3379    1.2526    1.1633 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
BB-823

>  <PubChem CID>
9954410

>  <Formula>
C22H30N4O3S

>  <Molecular Weight>
430.567000

>  <IUPAC Name>
N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCC(CC(C)C)NS(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C

>  <Isomeric SMILES>
CCOC[C@H](CC(C)C)NS(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C

>  <InChI Std. ID>
InChI=1S/C22H30N4O3S/c1-5-29-15-19(12-16(2)3)25-30(27,28)20-8-6-18(7-9-20)14-26-17(4)24-21-13-23-11-10-22(21)26/h6-11,13,16,19,25H,5,12,14-15H2,1-4H3/t19-/m0/s1

>  <InChI Key>
BCRDOIMCNBBVGM-IBGZPJMESA-N

