
 CHEMBL585751

 78 80  0  0  0  0  0  0  0  0999 V2000
    1.0065    0.0657    0.0351 C   0  0  0  0  0
    2.4913    0.0946   -0.3731 C   0  0  0  0  0
    3.3269   -0.6988    0.6494 C   0  0  0  0  0
    2.6755   -0.5170   -1.8087 C   0  0  0  0  0
    2.2265   -1.9501   -2.0152 C   0  0  0  0  0
    0.9235   -2.2442   -2.4331 C   0  0  0  0  0
    0.5040   -3.5718   -2.5828 C   0  0  0  0  0
    1.3774   -4.6343   -2.3225 C   0  0  0  0  0
    2.6849   -4.3415   -1.9356 C   0  0  0  0  0
    3.1067   -3.0139   -1.7887 C   0  0  0  0  0
    0.8681   -5.9440   -2.4629 N   0  0  0  0  0
    1.5325   -7.1355   -2.2168 C   0  0  0  0  0
    2.6942   -7.2576   -1.8467 O   0  0  0  0  0
    0.6313   -8.3414   -2.4500 C   0  0  0  0  0
    1.3678   -9.6568   -2.1872 C   0  0  0  0  0
    0.4803  -10.8925   -2.3413 C   0  0  0  0  0
   -0.0159  -11.0214   -3.7123 N   0  0  0  0  0
   -0.8114  -12.2379   -3.8715 C   0  0  0  0  0
   -1.3228  -12.3293   -5.3074 C   0  0  0  0  0
   -2.1737  -13.5771   -5.5016 C   0  0  0  0  0
   -2.7769  -13.6857   -7.1793 S   0  0  0  0  0
   -3.7456  -12.6443   -7.4248 O   0  0  0  0  0
   -1.6783  -13.9605   -8.0769 O   0  0  0  0  0
   -3.5755  -15.0813   -7.0343 O   0  0  0  0  0
    2.9811    1.4985   -0.4681 N   0  0  0  0  0
    2.8989    2.3113    0.7599 C   0  0  0  0  0
    3.5327    3.7245    0.6188 C   0  0  0  0  0
    2.8500    4.5865   -0.4344 C   0  0  0  0  0
    1.6865    5.3383   -0.1910 C   0  0  0  0  0
    1.0967    6.0715   -1.2285 C   0  0  0  0  0
    1.6510    6.0566   -2.5099 C   0  0  0  0  0
    2.8054    5.3297   -2.7673 C   0  0  0  0  0
    3.4001    4.6031   -1.7332 C   0  0  0  0  0
    1.0348    6.7710   -3.5015 O   0  0  0  0  0
   -0.0677    6.8085   -1.0040 N   0  0  0  0  0
   -0.6010    6.9568    0.2422 C   0  0  0  0  0
   -1.6271    7.5995    0.4427 O   0  0  0  0  0
    0.2326    6.3403    1.3634 C   0  0  0  0  0
    1.1349    5.2789    1.0654 O   0  0  0  0  0
    3.5368    4.3666    1.8984 O   0  0  0  0  0
    0.3891    0.6302   -0.6729 H   0  0  0  0  0
    0.8470    0.4870    1.0331 H   0  0  0  0  0
    0.6209   -0.9580    0.0766 H   0  0  0  0  0
    3.2227   -0.3052    1.6654 H   0  0  0  0  0
    4.3915   -0.6847    0.3890 H   0  0  0  0  0
    3.0085   -1.7448    0.7032 H   0  0  0  0  0
    3.7343   -0.4492   -2.0995 H   0  0  0  0  0
    2.1434    0.1068   -2.5421 H   0  0  0  0  0
    0.2176   -1.4413   -2.6346 H   0  0  0  0  0
   -0.5201   -3.7577   -2.8961 H   0  0  0  0  0
    3.4096   -5.1236   -1.7332 H   0  0  0  0  0
    4.1331   -2.8235   -1.4806 H   0  0  0  0  0
   -0.0974   -6.0160   -2.7581 H   0  0  0  0  0
    0.2726   -8.3029   -3.4849 H   0  0  0  0  0
   -0.2327   -8.2591   -1.7799 H   0  0  0  0  0
    1.7703   -9.6493   -1.1660 H   0  0  0  0  0
    2.2338   -9.7363   -2.8571 H   0  0  0  0  0
   -0.3604  -10.8250   -1.6408 H   0  0  0  0  0
    1.0699  -11.7772   -2.0715 H   0  0  0  0  0
    0.7770  -11.0432   -4.3560 H   0  0  0  0  0
   -1.6638  -12.2211   -3.1822 H   0  0  0  0  0
   -0.2047  -13.1220   -3.6408 H   0  0  0  0  0
   -0.4777  -12.3469   -6.0073 H   0  0  0  0  0
   -1.9146  -11.4380   -5.5515 H   0  0  0  0  0
   -3.0479  -13.5617   -4.8430 H   0  0  0  0  0
   -1.5900  -14.4825   -5.3068 H   0  0  0  0  0
   -3.2759  -15.6755   -7.7561 H   0  0  0  0  0
    2.4541    1.9792   -1.1995 H   0  0  0  0  0
    3.4217    1.8156    1.5845 H   0  0  0  0  0
    1.8566    2.4301    1.0758 H   0  0  0  0  0
    4.5910    3.6082    0.3549 H   0  0  0  0  0
    3.2548    5.3091   -3.7555 H   0  0  0  0  0
    4.3010    4.0270   -1.9460 H   0  0  0  0  0
    1.5486    6.6747   -4.3214 H   0  0  0  0  0
   -0.5134    7.2696   -1.7893 H   0  0  0  0  0
   -0.4676    5.9572    2.1137 H   0  0  0  0  0
    0.8064    7.1506    1.8299 H   0  0  0  0  0
    2.6366    4.7158    2.0338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 27 40  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 39  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 34 74  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 40 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL585751

>  <PubChem CID>
45101522

>  <Formula>
C27H38N4O8S

>  <Molecular Weight>
578.681000

>  <IUPAC Name>
3-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]propane-1-sulfonic acid

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(CC1=CC=C(C=C1)NC(=O)CCCNCCCS(=O)(=O)O)NCC(C2=C3C(=C(C=C2)O)NC(=O)CO3)O

>  <Isomeric SMILES>
CC(C)(CC1=CC=C(C=C1)NC(=O)CCCNCCCS(=O)(=O)O)NCC(C2=C3C(=C(C=C2)O)NC(=O)CO3)O

>  <InChI Std. ID>
InChI=1S/C27H38N4O8S/c1-27(2,29-16-22(33)20-10-11-21(32)25-26(20)39-17-24(35)31-25)15-18-6-8-19(9-7-18)30-23(34)5-3-12-28-13-4-14-40(36,37)38/h6-11,22,28-29,32-33H,3-5,12-17H2,1-2H3,(H,30,34)(H,31,35)(H,36,37,38)

>  <InChI Key>
ALTXSPRIGGSYRV-UHFFFAOYSA-N

