
 CHEMBL392077

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.9644   -1.9473    1.4623 C   0  0  0  0  0
    2.7467   -1.6015    0.5994 C   0  0  0  0  0
    2.3678   -0.1324    0.8277 C   0  0  0  0  0
    2.9899   -1.8593   -0.9196 C   0  0  0  0  0
    2.6062   -1.0844   -1.7959 O   0  0  0  0  0
    3.4825   -3.1119   -1.2246 N   0  0  0  0  0
    3.8178   -3.4873   -2.5938 C   0  0  0  0  0
    5.3142   -3.2666   -2.9020 C   0  0  0  0  0
    5.6038   -1.8674   -2.8840 O   0  0  0  0  0
    6.9401   -1.5854   -3.2905 C   0  0  0  0  0
    7.1865   -0.1083   -3.1289 C   0  0  0  0  0
    7.0355    0.4988   -1.8732 C   0  0  0  0  0
    7.2685    1.8650   -1.7111 C   0  0  0  0  0
    7.6565    2.6393   -2.8021 C   0  0  0  0  0
    7.8109    2.0484   -4.0551 C   0  0  0  0  0
    7.5786    0.6810   -4.2187 C   0  0  0  0  0
    3.4415   -4.9178   -2.7446 C   0  0  0  0  0
    4.2077   -5.9691   -2.5225 N   0  0  0  0  0
    3.4385   -7.0715   -2.7888 N   0  0  0  0  0
    2.2165   -6.7185   -3.1547 N   0  0  0  0  0
    2.2005   -5.3765   -3.1019 N   0  0  0  0  0
    0.9965   -4.6555   -3.4431 C   0  0  0  0  0
   -0.1479   -4.8883   -2.4493 C   0  0  0  0  0
   -1.4220   -4.1739   -2.8273 C   0  0  0  0  0
   -1.6591   -3.3286   -3.8971 C   0  0  0  0  0
   -3.0206   -2.9374   -3.8829 C   0  0  0  0  0
   -3.7849   -2.1140   -4.7336 C   0  0  0  0  0
   -5.1384   -1.9081   -4.4641 C   0  0  0  0  0
   -5.7278   -2.5015   -3.3556 C   0  0  0  0  0
   -4.9855   -3.3149   -2.4914 C   0  0  0  0  0
   -3.6229   -3.5373   -2.7718 C   0  0  0  0  0
   -2.6386   -4.3021   -2.1578 N   0  0  0  0  0
   -2.8247   -4.9805   -0.5822 S   0  0  0  0  0
   -4.2207   -5.3603   -0.4576 O   0  0  0  0  0
   -1.7779   -5.9759   -0.4432 O   0  0  0  0  0
   -2.4880   -3.6742    0.5698 C   0  0  0  0  0
    1.6004   -2.4472    1.0148 N   0  0  0  0  0
    4.2105   -3.0144    1.4342 H   0  0  0  0  0
    3.7907   -1.6898    2.5140 H   0  0  0  0  0
    4.8511   -1.4004    1.1236 H   0  0  0  0  0
    2.1250    0.0615    1.8789 H   0  0  0  0  0
    1.4996    0.1632    0.2269 H   0  0  0  0  0
    3.1956    0.5306    0.5485 H   0  0  0  0  0
    3.8609   -3.6911   -0.4861 H   0  0  0  0  0
    3.2465   -2.8600   -3.2856 H   0  0  0  0  0
    5.5515   -3.6693   -3.8949 H   0  0  0  0  0
    5.9457   -3.7700   -2.1595 H   0  0  0  0  0
    7.0703   -1.8902   -4.3354 H   0  0  0  0  0
    7.6540   -2.1413   -2.6714 H   0  0  0  0  0
    6.7200   -0.0952   -1.0185 H   0  0  0  0  0
    7.1400    2.3251   -0.7351 H   0  0  0  0  0
    7.8328    3.7042   -2.6774 H   0  0  0  0  0
    8.1077    2.6546   -4.9072 H   0  0  0  0  0
    7.6980    0.2398   -5.2054 H   0  0  0  0  0
    0.7136   -4.9828   -4.4511 H   0  0  0  0  0
    1.2329   -3.5892   -3.5032 H   0  0  0  0  0
    0.1721   -4.5605   -1.4528 H   0  0  0  0  0
   -0.3491   -5.9652   -2.4059 H   0  0  0  0  0
   -0.9354   -3.0176   -4.6407 H   0  0  0  0  0
   -3.3282   -1.6469   -5.6024 H   0  0  0  0  0
   -5.7321   -1.2860   -5.1285 H   0  0  0  0  0
   -6.7868   -2.3428   -3.1612 H   0  0  0  0  0
   -5.4902   -3.7785   -1.6482 H   0  0  0  0  0
   -1.4588   -3.3380    0.4257 H   0  0  0  0  0
   -2.6086   -4.0724    1.5789 H   0  0  0  0  0
   -3.1896   -2.8564    0.4024 H   0  0  0  0  0
    1.8025   -3.4213    0.7953 H   0  0  0  0  0
    0.7984   -2.1841    0.4414 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392077

>  <PubChem CID>
44434111

>  <Formula>
C25H31N7O4S

>  <Molecular Weight>
525.628000

>  <IUPAC Name>
2-amino-2-methyl-N-[(1S)-1-[1-[2-(1-methylsulfonylindol-2-yl)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]propanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN=NN2CCC3=CC4=CC=CC=C4N3S(=O)(=O)C)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=NN2CCC3=CC4=CC=CC=C4N3S(=O)(=O)C)N

>  <InChI Std. ID>
InChI=1S/C25H31N7O4S/c1-25(2,26)24(33)27-21(17-36-16-18-9-5-4-6-10-18)23-28-29-30-31(23)14-13-20-15-19-11-7-8-12-22(19)32(20)37(3,34)35/h4-12,15,21H,13-14,16-17,26H2,1-3H3,(H,27,33)/t21-/m1/s1

>  <InChI Key>
BYSGTBYTIYEXGG-OAQYLSRUSA-N

