
 CHEMBL444431

 74 78  0  0  0  0  0  0  0  0999 V2000
    6.0529   10.6865   -7.0511 C   0  0  0  0  0
    7.3226   10.0902   -7.6617 C   0  0  0  0  0
    7.9194   11.0693   -8.6771 C   0  0  0  0  0
    8.3230    9.7294   -6.5458 C   0  0  0  0  0
    9.4814    9.0285   -7.0973 N   0  0  0  0  0
   10.5056    8.7397   -6.0938 C   0  0  0  0  0
   10.1164    7.7022   -5.0651 C   0  0  0  0  0
    9.7630    6.3974   -5.4429 C   0  0  0  0  0
    9.5020    5.4168   -4.4808 C   0  0  0  0  0
    9.5812    5.7228   -3.1206 C   0  0  0  0  0
    9.8990    7.0356   -2.7404 C   0  0  0  0  0
   10.1670    8.0128   -3.7008 C   0  0  0  0  0
    9.4124    4.6511   -2.0705 C   0  0  0  0  0
    8.6620    3.4616   -2.6618 C   0  0  0  0  0
    9.2539    3.1119   -4.0174 C   0  0  0  0  0
    9.1583    4.1826   -4.9611 O   0  0  0  0  0
   10.7305    4.2732   -1.5645 N   0  0  0  0  0
   10.9170    3.7058   -0.3246 C   0  0  0  0  0
   10.0021    3.3489    0.4089 O   0  0  0  0  0
   12.3743    3.5985    0.0925 C   0  0  0  0  0
   12.7009    4.6466    1.1512 C   0  0  0  0  0
   12.5473    6.0929    0.6444 C   0  0  0  0  0
   12.1167    6.3998   -0.4630 O   0  0  0  0  0
   12.9080    7.0749    1.5372 N   0  0  0  0  0
   13.6935    6.8073    2.6673 C   0  0  0  0  0
   13.9689    7.8308    3.5719 C   0  0  0  0  0
   14.7882    7.5720    4.6717 C   0  0  0  0  0
   15.3297    6.2987    4.8617 C   0  0  0  0  0
   15.0621    5.2763    3.9490 C   0  0  0  0  0
   14.2479    5.5273    2.8457 C   0  0  0  0  0
   14.0606    4.5189    1.8152 N   0  0  0  0  0
   15.4486    4.2077    0.8410 S   0  0  0  0  0
   16.6536    4.3508    1.6327 O   0  0  0  0  0
   15.2062    2.9803    0.1136 O   0  0  0  0  0
   15.4814    5.5219   -0.3658 C   0  0  0  0  0
   15.1078    5.2459   -1.6865 C   0  0  0  0  0
   15.0278    6.2822   -2.6182 C   0  0  0  0  0
   15.3639    7.5862   -2.2392 C   0  0  0  0  0
   15.8103    7.8408   -0.9359 C   0  0  0  0  0
   15.8856    6.8067    0.0011 C   0  0  0  0  0
   15.2479    8.9233   -3.3259 Cl  0  0  0  0  0
   14.4833    5.8859   -4.2085 Cl  0  0  0  0  0
    5.5901    9.9814   -6.3526 H   0  0  0  0  0
    5.3171   10.9143   -7.8297 H   0  0  0  0  0
    6.2693   11.6120   -6.5069 H   0  0  0  0  0
    7.0375    9.1740   -8.1957 H   0  0  0  0  0
    8.2596   11.9889   -8.1885 H   0  0  0  0  0
    7.1761   11.3450   -9.4330 H   0  0  0  0  0
    8.7724   10.6286   -9.2028 H   0  0  0  0  0
    7.8179    9.0979   -5.8054 H   0  0  0  0  0
    8.6448   10.6469   -6.0374 H   0  0  0  0  0
    9.1820    8.1618   -7.5389 H   0  0  0  0  0
   10.8142    9.6730   -5.6057 H   0  0  0  0  0
   11.4015    8.3736   -6.6104 H   0  0  0  0  0
    9.7192    6.1250   -6.4946 H   0  0  0  0  0
    9.9720    7.2953   -1.6862 H   0  0  0  0  0
   10.4409    9.0136   -3.3736 H   0  0  0  0  0
    8.8294    5.0480   -1.2297 H   0  0  0  0  0
    8.6945    2.5934   -1.9951 H   0  0  0  0  0
    7.6082    3.7382   -2.7982 H   0  0  0  0  0
    8.7034    2.2654   -4.4424 H   0  0  0  0  0
   10.3031    2.8033   -3.9377 H   0  0  0  0  0
   11.4998    4.8298   -1.9264 H   0  0  0  0  0
   12.9932    3.7009   -0.8003 H   0  0  0  0  0
   12.5346    2.5858    0.4800 H   0  0  0  0  0
   11.9550    4.5282    1.9528 H   0  0  0  0  0
   12.6837    8.0295    1.2862 H   0  0  0  0  0
   13.5566    8.8269    3.4375 H   0  0  0  0  0
   15.0110    8.3649    5.3829 H   0  0  0  0  0
   15.9762    6.1045    5.7152 H   0  0  0  0  0
   15.5106    4.2962    4.0938 H   0  0  0  0  0
   14.8606    4.2312   -1.9927 H   0  0  0  0  0
   16.0926    8.8500   -0.6435 H   0  0  0  0  0
   16.2355    7.0161    1.0101 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 57  1  0  0  0
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 13 17  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 21 66  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 28  2  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 30  2  0  0  0
 29 71  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL444431

>  <PubChem CID>
44587184

>  <Formula>
C30H32Cl2N4O5S

>  <Molecular Weight>
631.569000

>  <IUPAC Name>
2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(4R)-7-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CNCC1=CC2=C(C=C1)C(CCO2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(C)CNCC1=CC2=C(C=C1)[C@@H](CCO2)NC(=O)C[C@@H]3C(=O)NC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C30H32Cl2N4O5S/c1-18(2)16-33-17-19-7-9-21-24(11-12-41-28(21)13-19)34-29(37)15-27-30(38)35-25-5-3-4-6-26(25)36(27)42(39,40)20-8-10-22(31)23(32)14-20/h3-10,13-14,18,24,27,33H,11-12,15-17H2,1-2H3,(H,34,37)(H,35,38)/t24-,27-/m1/s1

>  <InChI Key>
AWFUWJTWCMQPFQ-SHQCIBLASA-N

