
 Bradyzide

 89 92  0  0  0  0  0  0  0  0999 V2000
    9.9462    8.2709    8.6661 C   0  0  0  0  0
    9.3073    8.4519    7.3578 N   0  0  0  0  0
    9.8217    9.6695    6.7290 C   0  0  0  0  0
    9.5271    7.2497    6.5214 C   0  0  0  0  0
    8.7604    7.2622    5.1697 C   0  0  0  0  0
    8.9317    6.0402    4.3384 N   0  0  0  0  0
    8.3271    4.8738    4.9915 C   0  0  0  0  0
    8.3368    6.2692    2.9992 C   0  0  0  0  0
    8.6354    5.1480    1.9779 C   0  0  0  0  0
    8.3044    5.5282    0.6110 N   0  0  0  0  0
    9.0907    5.6629   -0.4956 C   0  0  0  0  0
    8.5080    5.8275   -1.5735 O   0  0  0  0  0
   10.6210    5.6250   -0.4570 C   0  0  0  0  0
   11.2459    6.6612    0.4749 C   0  0  0  0  0
   12.5497    6.0183    0.8933 C   0  0  0  0  0
   12.1793    4.5544    1.0458 C   0  0  0  0  0
   11.1634    4.2877   -0.0312 N   0  0  0  0  0
   11.8283    3.3207   -1.2766 S   0  0  0  0  0
   12.8516    4.1203   -1.9229 O   0  0  0  0  0
   12.1516    2.0355   -0.6999 O   0  0  0  0  0
   10.5452    3.0333   -2.4625 C   0  0  0  0  0
   10.8078    3.2479   -3.8172 C   0  0  0  0  0
    9.8660    2.8367   -4.7790 C   0  0  0  0  0
    8.6356    2.2542   -4.4217 C   0  0  0  0  0
    8.4147    2.0575   -3.0390 C   0  0  0  0  0
    9.3493    2.4374   -2.0647 C   0  0  0  0  0
    7.6658    1.6865   -5.2919 N   0  0  0  0  0
    7.5848    2.2415   -6.5841 N   0  0  0  0  0
    6.3415    2.6796   -7.0601 C   0  0  0  0  0
    5.0233    2.9093   -6.0570 S   0  0  0  0  0
    6.4038    2.8743   -8.4233 N   0  0  0  0  0
    5.4165    3.3713   -9.3933 C   0  0  0  0  0
    4.1277    2.5594   -9.5122 C   0  0  0  0  0
    2.9260    2.8816   -8.8653 C   0  0  0  0  0
    1.7891    2.0744   -8.9932 C   0  0  0  0  0
    1.8221    0.9352   -9.7897 C   0  0  0  0  0
    2.9956    0.5962  -10.4523 C   0  0  0  0  0
    4.1360    1.3925  -10.3065 C   0  0  0  0  0
    5.3853    4.8956   -9.4829 C   0  0  0  0  0
    6.1021    5.5313  -10.5194 C   0  0  0  0  0
    6.1403    6.9236  -10.6348 C   0  0  0  0  0
    5.4586    7.7139   -9.7177 C   0  0  0  0  0
    4.7572    7.1115   -8.6782 C   0  0  0  0  0
    4.7352    5.7181   -8.5534 C   0  0  0  0  0
   10.2720    2.9908   -6.1643 N   0  0  0  0  0
   10.3374    1.9716   -6.8707 O   0  0  0  0  0
   10.5701    4.1329   -6.5396 O   0  0  0  0  0
    9.5352    7.3951    9.1813 H   0  0  0  0  0
    9.7486    9.1321    9.3148 H   0  0  0  0  0
   11.0319    8.1451    8.5822 H   0  0  0  0  0
    9.7014   10.5294    7.3988 H   0  0  0  0  0
    9.2563    9.9167    5.8255 H   0  0  0  0  0
   10.8829    9.5850    6.4691 H   0  0  0  0  0
    9.1827    6.3879    7.1034 H   0  0  0  0  0
   10.5989    7.1033    6.3319 H   0  0  0  0  0
    9.1398    8.1098    4.5873 H   0  0  0  0  0
    7.6942    7.4489    5.3549 H   0  0  0  0  0
    8.8248    4.6460    5.9389 H   0  0  0  0  0
    8.4494    3.9709    4.3853 H   0  0  0  0  0
    7.2583    5.0179    5.1846 H   0  0  0  0  0
    8.7435    7.2030    2.5907 H   0  0  0  0  0
    7.2510    6.4166    3.0745 H   0  0  0  0  0
    8.0263    4.2652    2.1995 H   0  0  0  0  0
    9.6763    4.8490    2.0421 H   0  0  0  0  0
    7.3186    5.5732    0.3792 H   0  0  0  0  0
   10.9650    5.8528   -1.4746 H   0  0  0  0  0
   10.6328    6.8745    1.3521 H   0  0  0  0  0
   11.4083    7.6164   -0.0358 H   0  0  0  0  0
   13.2991    6.1398    0.1025 H   0  0  0  0  0
   12.9550    6.4444    1.8151 H   0  0  0  0  0
   13.0643    3.9148    0.9755 H   0  0  0  0  0
   11.7239    4.3555    2.0205 H   0  0  0  0  0
   11.7597    3.6741   -4.1322 H   0  0  0  0  0
    7.4999    1.5680   -2.7041 H   0  0  0  0  0
    9.1543    2.2324   -1.0165 H   0  0  0  0  0
    6.7372    1.6582   -4.8526 H   0  0  0  0  0
    8.1883    1.7580   -7.2510 H   0  0  0  0  0
    7.3482    2.9530   -8.7720 H   0  0  0  0  0
    5.9223    3.1000  -10.3334 H   0  0  0  0  0
    2.8437    3.7521   -8.2257 H   0  0  0  0  0
    0.8796    2.3380   -8.4597 H   0  0  0  0  0
    0.9376    0.3128   -9.8879 H   0  0  0  0  0
    3.0286   -0.2917  -11.0786 H   0  0  0  0  0
    5.0424    1.0914  -10.8290 H   0  0  0  0  0
    6.6529    4.9440  -11.2524 H   0  0  0  0  0
    6.7065    7.3872  -11.4385 H   0  0  0  0  0
    5.4826    8.7965   -9.8049 H   0  0  0  0  0
    4.2314    7.7260   -7.9513 H   0  0  0  0  0
    4.2053    5.2992   -7.7056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  5 57  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
  9 64  1  0  0  0
 10 11  1  0  0  0
 10 65  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 14 15  1  0  0  0
 14 67  1  0  0  0
 14 68  1  0  0  0
 15 16  1  0  0  0
 15 69  1  0  0  0
 15 70  1  0  0  0
 16 17  1  0  0  0
 16 71  1  0  0  0
 16 72  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 73  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 74  1  0  0  0
 26 75  1  0  0  0
 27 28  1  0  0  0
 27 76  1  0  0  0
 28 29  1  0  0  0
 28 77  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 78  1  0  0  0
 32 39  1  0  0  0
 32 33  1  0  0  0
 32 79  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 80  1  0  0  0
 35 36  2  0  0  0
 35 81  1  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 37 38  2  0  0  0
 37 83  1  0  0  0
 38 84  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 41 42  2  0  0  0
 41 86  1  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
 43 88  1  0  0  0
 44 89  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
M  CHG  2  45   1  47  -1
M  END

>  <Chemical Name>
Bradyzide

>  <PubChem CID>
5312119

>  <Formula>
C32H42N8O5S2

>  <Molecular Weight>
682.859000

>  <IUPAC Name>
(2S)-1-[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]pyrrolidine-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)/t28-/m0/s1

>  <InChI Key>
ZIBIVIRBYMBEHZ-NDEPHWFRSA-N

