
 BDBM50227009

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.7261    0.9999   -0.0364 C   0  0  0  0  0
    3.4301    1.5695    0.4922 C   0  0  0  0  0
    3.5080    2.9199    1.1875 C   0  0  0  0  0
    2.9048    2.8286   -0.1816 C   0  0  0  0  0
    2.3978    0.5405    0.9970 C   0  0  0  0  0
    1.6811   -0.1646   -0.1270 C   0  0  0  0  0
    1.9483   -1.2860   -0.8889 C   0  0  0  0  0
    0.8634   -1.4285   -1.7882 C   0  0  0  0  0
    0.0065   -0.3869   -1.5247 C   0  0  0  0  0
    0.4902    0.3820   -0.5189 O   0  0  0  0  0
    3.0524   -0.3821    1.9334 N   0  0  0  0  0
    3.1393   -0.0660    3.2729 C   0  0  0  0  0
    2.7835    1.0420    3.8263 N   0  0  0  0  0
    3.0568    0.9464    5.4444 S   0  0  0  0  0
    1.6546    0.7748    5.9322 O   0  0  0  0  0
    3.5592   -0.6227    5.4968 N   0  0  0  0  0
    3.6568   -1.0755    4.2933 C   0  0  0  0  0
    4.1524   -2.2928    3.8660 N   0  0  0  0  0
    4.9395   -3.1644    4.6593 C   0  0  0  0  0
    4.7943   -3.2797    6.0430 C   0  0  0  0  0
    5.6872   -4.0452    6.7936 C   0  0  0  0  0
    6.7134   -4.7492    6.1628 C   0  0  0  0  0
    6.8070   -4.7700    4.7674 C   0  0  0  0  0
    5.9325   -3.9422    4.0301 C   0  0  0  0  0
    6.0242   -3.7986    2.6577 O   0  0  0  0  0
    7.8657   -5.5452    4.0504 C   0  0  0  0  0
    8.2087   -5.0883    2.9553 O   0  0  0  0  0
    8.4206   -6.7183    4.5635 N   0  0  0  0  0
    9.5453   -7.3073    3.8495 C   0  0  0  0  0
    7.8845   -7.5297    5.6469 C   0  0  0  0  0
    5.3498    1.7748   -0.4962 H   0  0  0  0  0
    4.5409    0.2362   -0.7972 H   0  0  0  0  0
    5.3100    0.5514    0.7733 H   0  0  0  0  0
    4.4758    3.3994    1.2873 H   0  0  0  0  0
    2.8403    3.1249    2.0176 H   0  0  0  0  0
    1.8315    2.9658   -0.2697 H   0  0  0  0  0
    3.4609    3.2490   -1.0121 H   0  0  0  0  0
    1.6114    1.0804    1.5439 H   0  0  0  0  0
    2.8206   -1.9193   -0.8090 H   0  0  0  0  0
    0.7231   -2.1932   -2.5396 H   0  0  0  0  0
   -0.9400   -0.0698   -1.9416 H   0  0  0  0  0
    2.7994   -1.3482    1.7610 H   0  0  0  0  0
    4.4567   -2.3371    2.8952 H   0  0  0  0  0
    4.0015   -2.7501    6.5680 H   0  0  0  0  0
    5.5911   -4.0703    7.8771 H   0  0  0  0  0
    7.4359   -5.2654    6.7864 H   0  0  0  0  0
    6.8696   -4.2259    2.3832 H   0  0  0  0  0
   10.0105   -6.6009    3.1574 H   0  0  0  0  0
    9.1829   -8.1708    3.2836 H   0  0  0  0  0
   10.2972   -7.6339    4.5743 H   0  0  0  0  0
    6.8387   -7.3041    5.8508 H   0  0  0  0  0
    8.4961   -7.3610    6.5382 H   0  0  0  0  0
    7.9483   -8.5890    5.3738 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  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
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 14 16  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
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 19 24  1  0  0  0
 19 20  2  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
BDBM50227009

>  <PubChem CID>
136104502

>  <Formula>
C20H23N5O4S

>  <Molecular Weight>
429.495000

>  <IUPAC Name>
3-[[4-[[(R)-furan-2-yl-(1-methylcyclopropyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(CC1)C(C2=CC=CO2)NC3=NS(=O)N=C3NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1(CC1)[C@H](C2=CC=CO2)NC3=NS(=O)N=C3NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H23N5O4S/c1-20(9-10-20)16(14-8-5-11-29-14)22-18-17(23-30(28)24-18)21-13-7-4-6-12(15(13)26)19(27)25(2)3/h4-8,11,16,26H,9-10H2,1-3H3,(H,21,23)(H,22,24)/t16-,30?/m0/s1

>  <InChI Key>
CMANXHXTSWTYRG-XSTXYMSBSA-N

