
 CHEMBL160547

 70 75  0  0  0  0  0  0  0  0999 V2000
    4.9957   13.1187   -8.5438 C   0  0  0  0  0
    6.3397   13.0890   -9.2729 C   0  0  0  0  0
    6.9887   11.8002   -8.9079 N   0  0  0  0  0
    6.0525   11.1075   -8.3034 C   0  0  0  0  0
    4.8293   11.7267   -8.2033 N   0  0  0  0  0
    6.3375    9.7579   -7.7474 C   0  0  0  0  0
    5.5307    9.1919   -6.7556 C   0  0  0  0  0
    5.8680    7.9530   -6.1975 C   0  0  0  0  0
    7.0072    7.2605   -6.6313 C   0  0  0  0  0
    7.7948    7.8189   -7.6459 C   0  0  0  0  0
    7.4641    9.0604   -8.1967 C   0  0  0  0  0
    7.4296    5.9725   -5.9615 C   0  0  0  0  0
    8.3502    6.2563   -4.7699 C   0  0  0  0  0
    8.7388    5.0596   -4.0431 N   0  0  0  0  0
    9.7988    4.2814   -4.4591 C   0  0  0  0  0
   10.3589    4.4235   -5.5416 O   0  0  0  0  0
   10.1629    3.1743   -3.4948 C   0  0  0  0  0
   11.6694    2.9595   -3.4347 C   0  0  0  0  0
   12.0600    1.7130   -2.6333 C   0  0  0  0  0
   11.2586    0.8614   -2.2578 O   0  0  0  0  0
   13.4162    1.5532   -2.4195 N   0  0  0  0  0
   14.3581    2.5395   -2.7621 C   0  0  0  0  0
   13.9164    3.8267   -3.1285 C   0  0  0  0  0
   12.5054    4.1310   -2.9905 N   0  0  0  0  0
   12.1124    4.9867   -1.5541 S   0  0  0  0  0
   12.9723    6.1509   -1.4723 O   0  0  0  0  0
   10.6761    5.1618   -1.4896 O   0  0  0  0  0
   12.5706    3.9240   -0.1932 C   0  0  0  0  0
   11.6408    3.0224    0.3347 C   0  0  0  0  0
   11.9636    2.2499    1.4639 C   0  0  0  0  0
   11.0556    1.3222    1.9990 C   0  0  0  0  0
   11.3765    0.5833    3.1398 C   0  0  0  0  0
   12.6087    0.7617    3.7614 C   0  0  0  0  0
   13.5282    1.6706    3.2365 C   0  0  0  0  0
   13.2238    2.4182    2.0862 C   0  0  0  0  0
   14.1377    3.3397    1.5519 C   0  0  0  0  0
   13.8142    4.0945    0.4222 C   0  0  0  0  0
   14.8293    4.8085   -3.5013 C   0  0  0  0  0
   16.1866    4.4962   -3.5140 C   0  0  0  0  0
   16.6341    3.2296   -3.1234 C   0  0  0  0  0
   15.7184    2.2475   -2.7345 C   0  0  0  0  0
   17.3310    5.6831   -4.0062 Cl  0  0  0  0  0
    5.0559   13.7257   -7.6346 H   0  0  0  0  0
    4.1868   13.4927   -9.1771 H   0  0  0  0  0
    6.9697   13.9321   -8.9725 H   0  0  0  0  0
    6.2043   13.1255  -10.3589 H   0  0  0  0  0
    4.2129   11.4998   -7.4370 H   0  0  0  0  0
    4.6571    9.7100   -6.3765 H   0  0  0  0  0
    5.2462    7.5427   -5.4048 H   0  0  0  0  0
    8.6851    7.3025   -7.9996 H   0  0  0  0  0
    8.0977    9.4884   -8.9712 H   0  0  0  0  0
    7.9271    5.3207   -6.6905 H   0  0  0  0  0
    6.5399    5.4216   -5.6298 H   0  0  0  0  0
    7.8435    6.9074   -4.0481 H   0  0  0  0  0
    9.2586    6.7759   -5.0981 H   0  0  0  0  0
    8.5129    5.0349   -3.0545 H   0  0  0  0  0
    9.6828    2.2681   -3.8884 H   0  0  0  0  0
    9.7185    3.3193   -2.5082 H   0  0  0  0  0
   11.9835    2.7358   -4.4678 H   0  0  0  0  0
   13.7107    0.6796   -2.0006 H   0  0  0  0  0
   10.6583    2.9200   -0.1220 H   0  0  0  0  0
   10.0855    1.1673    1.5308 H   0  0  0  0  0
   10.6606   -0.1275    3.5450 H   0  0  0  0  0
   12.8540    0.1949    4.6560 H   0  0  0  0  0
   14.4845    1.7983    3.7404 H   0  0  0  0  0
   15.1062    3.4914    2.0266 H   0  0  0  0  0
   14.5288    4.8239    0.0460 H   0  0  0  0  0
   14.4852    5.8008   -3.7806 H   0  0  0  0  0
   17.6979    3.0021   -3.1274 H   0  0  0  0  0
   16.0786    1.2657   -2.4401 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 18 59  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 41  1  0  0  0
 22 23  2  0  0  0
 23 38  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 37  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 69  1  0  0  0
 41 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL160547

>  <PubChem CID>
11444808

>  <Formula>
C31H28ClN5O4S

>  <Molecular Weight>
602.106000

>  <IUPAC Name>
2-[(2R)-7-chloro-1-naphthalen-2-ylsulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN=C(N1)C2=CC=C(C=C2)CCNC(=O)CC3C(=O)NC4=C(N3S(=O)(=O)C5=CC6=CC=CC=C6C=C5)C=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN=C(N1)C2=CC=C(C=C2)CCNC(=O)C[C@@H]3C(=O)NC4=C(N3S(=O)(=O)C5=CC6=CC=CC=C6C=C5)C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C31H28ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,17-18,28H,13-16,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1

>  <InChI Key>
BVRFXIANOFPFCV-MUUNZHRXSA-N

