
 SCHEMBL13207037

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8806   -1.4272   -3.2821 C   0  0  0  0  0
    1.9190   -1.4119   -2.2239 C   0  0  0  0  0
    1.7300   -1.4713   -0.8546 C   0  0  0  0  0
    2.9271   -1.4437   -0.2072 O   0  0  0  0  0
    3.8985   -1.3455   -1.1599 C   0  0  0  0  0
    3.3272   -1.3400   -2.4137 C   0  0  0  0  0
    5.3197   -1.3015   -0.6730 C   0  0  0  0  0
    5.5889   -0.0155    0.1581 C   0  0  0  0  0
    6.9913   -0.0012    0.7796 C   0  0  0  0  0
    5.4333    1.2446   -0.7101 C   0  0  0  0  0
    5.6206   -2.5044    0.0995 N   0  0  0  0  0
    6.6650   -3.3343   -0.2257 C   0  0  0  0  0
    7.7233   -2.9779   -0.8753 N   0  0  0  0  0
    8.7084   -4.2835   -1.0478 S   0  0  0  0  0
    9.7692   -3.9441   -0.0495 O   0  0  0  0  0
    7.8266   -5.3567   -0.1655 N   0  0  0  0  0
    6.7092   -4.8078    0.1766 C   0  0  0  0  0
    5.6301   -5.3866    0.8043 N   0  0  0  0  0
    5.4595   -6.7567    1.1074 C   0  0  0  0  0
    6.5182   -7.6444    1.3157 C   0  0  0  0  0
    6.2794   -8.9800    1.6535 C   0  0  0  0  0
    4.9726   -9.4561    1.7735 C   0  0  0  0  0
    3.8898   -8.6081    1.5220 C   0  0  0  0  0
    4.1475   -7.2522    1.2390 C   0  0  0  0  0
    3.1334   -6.3256    1.0852 O   0  0  0  0  0
    2.4802   -9.0629    1.6571 C   0  0  0  0  0
    1.6949   -8.2320    2.1258 O   0  0  0  0  0
    2.0591  -10.3315    1.2564 N   0  0  0  0  0
    0.7326  -10.7488    1.6843 C   0  0  0  0  0
    2.8457  -11.3206    0.5337 C   0  0  0  0  0
    0.5327   -1.5453    0.0091 C   0  0  0  0  0
    1.2487   -0.9528   -4.1976 H   0  0  0  0  0
   -0.0159   -0.8866   -2.9627 H   0  0  0  0  0
    0.5980   -2.4576   -3.5196 H   0  0  0  0  0
    3.8613   -1.2859   -3.3527 H   0  0  0  0  0
    5.9616   -1.2681   -1.5638 H   0  0  0  0  0
    4.8633    0.0499    0.9800 H   0  0  0  0  0
    7.7656   -0.1361    0.0171 H   0  0  0  0  0
    7.1022   -0.7911    1.5289 H   0  0  0  0  0
    7.1827    0.9517    1.2856 H   0  0  0  0  0
    6.1381    1.2341   -1.5492 H   0  0  0  0  0
    5.6252    2.1490   -0.1226 H   0  0  0  0  0
    4.4218    1.3338   -1.1179 H   0  0  0  0  0
    4.8377   -2.8488    0.6411 H   0  0  0  0  0
    4.7283   -4.9247    0.7267 H   0  0  0  0  0
    7.5503   -7.3061    1.2595 H   0  0  0  0  0
    7.1218   -9.6428    1.8407 H   0  0  0  0  0
    4.8214  -10.4834    2.0899 H   0  0  0  0  0
    2.3170   -6.7358    1.4562 H   0  0  0  0  0
    0.0193   -9.9264    1.5735 H   0  0  0  0  0
    0.7836  -11.0346    2.7393 H   0  0  0  0  0
    0.3818  -11.5983    1.0916 H   0  0  0  0  0
    3.6761  -10.8622   -0.0053 H   0  0  0  0  0
    2.2093  -11.8190   -0.2045 H   0  0  0  0  0
    3.2166  -12.0630    1.2462 H   0  0  0  0  0
    0.6915   -2.2472    0.8337 H   0  0  0  0  0
   -0.3426   -1.8805   -0.5553 H   0  0  0  0  0
    0.3112   -0.5606    0.4322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL13207037

>  <PubChem CID>
135457545

>  <Formula>
C21H27N5O4S

>  <Molecular Weight>
445.538000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(OC(=C1)C(C(C)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C)C

>  <Isomeric SMILES>
CC1=C(OC(=C1)[C@@H](C(C)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C)C

>  <InChI Std. ID>
InChI=1S/C21H27N5O4S/c1-11(2)17(16-10-12(3)13(4)30-16)23-20-19(24-31(29)25-20)22-15-9-7-8-14(18(15)27)21(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-,31?/m1/s1

>  <InChI Key>
GEWHNBHOBDABRZ-WYXXSATOSA-N

