
 FIMASARTAN

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.7845    0.1026    4.6302 C   0  0  0  0  0
    3.5876    0.3221    3.1386 C   0  0  0  0  0
    4.2707    1.6058    2.6707 C   0  0  0  0  0
    4.0114    1.8723    1.1878 C   0  0  0  0  0
    4.5997    3.2175    0.7920 C   0  0  0  0  0
    3.8492    4.2444    1.0340 N   0  0  0  0  0
    4.2856    5.4925    0.6834 C   0  0  0  0  0
    5.4871    5.7265    0.1279 C   0  0  0  0  0
    6.4159    4.5650    0.0686 C   0  0  0  0  0
    7.6184    4.7583   -0.1110 O   0  0  0  0  0
    5.8678    3.3119    0.2788 N   0  0  0  0  0
    6.7535    2.1620    0.0632 C   0  0  0  0  0
    6.7044    1.6360   -1.3584 C   0  0  0  0  0
    7.2518    2.3824   -2.4100 C   0  0  0  0  0
    7.1957    1.9181   -3.7270 C   0  0  0  0  0
    6.6029    0.6855   -4.0344 C   0  0  0  0  0
    6.0863   -0.0770   -2.9756 C   0  0  0  0  0
    6.1312    0.3930   -1.6566 C   0  0  0  0  0
    6.5539    0.2055   -5.4292 C   0  0  0  0  0
    7.7812   -0.0521   -6.0810 C   0  0  0  0  0
    7.8313   -0.5231   -7.3937 C   0  0  0  0  0
    6.6529   -0.7559   -8.0883 C   0  0  0  0  0
    5.4272   -0.5117   -7.4687 C   0  0  0  0  0
    5.3559   -0.0240   -6.1460 C   0  0  0  0  0
    4.0295    0.2374   -5.5900 C   0  0  0  0  0
    2.9254   -0.4594   -5.9217 N   0  0  0  0  0
    2.0102    0.1736   -5.1748 N   0  0  0  0  0
    2.4562    1.1918   -4.4354 N   0  0  0  0  0
    3.7525    1.2521   -4.7011 N   0  0  0  0  0
    6.0144    7.0471   -0.3849 C   0  0  0  0  0
    5.6334    7.2310   -1.8724 C   0  0  0  0  0
    6.5960    6.4861   -3.0506 S   0  0  0  0  0
    4.4992    7.9892   -2.1832 N   0  0  0  0  0
    4.0635    9.1299   -1.3871 C   0  0  0  0  0
    3.8165    7.8657   -3.4728 C   0  0  0  0  0
    3.2720    6.5647    0.9829 C   0  0  0  0  0
    3.2911   -0.8222    4.9464 H   0  0  0  0  0
    3.3564    0.9286    5.2075 H   0  0  0  0  0
    4.8472    0.0244    4.8791 H   0  0  0  0  0
    2.5132    0.3713    2.9241 H   0  0  0  0  0
    3.9904   -0.5355    2.5886 H   0  0  0  0  0
    5.3492    1.5435    2.8590 H   0  0  0  0  0
    3.9024    2.4518    3.2653 H   0  0  0  0  0
    2.9301    1.9107    1.0035 H   0  0  0  0  0
    4.3966    1.0608    0.5698 H   0  0  0  0  0
    6.5121    1.3613    0.7681 H   0  0  0  0  0
    7.7913    2.4363    0.2910 H   0  0  0  0  0
    7.7289    3.3424   -2.2205 H   0  0  0  0  0
    7.6119    2.5397   -4.5175 H   0  0  0  0  0
    5.6325   -1.0459   -3.1742 H   0  0  0  0  0
    5.7116   -0.2293   -0.8706 H   0  0  0  0  0
    8.7193    0.1112   -5.5509 H   0  0  0  0  0
    8.7919   -0.7092   -7.8682 H   0  0  0  0  0
    6.6825   -1.1226   -9.1107 H   0  0  0  0  0
    4.5129   -0.6932   -8.0327 H   0  0  0  0  0
    1.0330   -0.0991   -5.1699 H   0  0  0  0  0
    7.1041    7.1128   -0.2800 H   0  0  0  0  0
    5.6421    7.8579    0.2396 H   0  0  0  0  0
    4.7917    9.4178   -0.6292 H   0  0  0  0  0
    3.1051    8.8874   -0.9220 H   0  0  0  0  0
    3.9279    9.9920   -2.0492 H   0  0  0  0  0
    3.9278    6.8635   -3.8944 H   0  0  0  0  0
    4.2299    8.6063   -4.1642 H   0  0  0  0  0
    2.7478    8.0542   -3.3309 H   0  0  0  0  0
    3.7057    7.5654    1.0417 H   0  0  0  0  0
    2.8096    6.3807    1.9594 H   0  0  0  0  0
    2.4815    6.5645    0.2267 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
FIMASARTAN

>  <PubChem CID>
9870652

>  <Formula>
C27H31N7OS

>  <Molecular Weight>
501.653000

>  <IUPAC Name>
2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)C)C

>  <Isomeric SMILES>
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)C)C

>  <InChI Std. ID>
InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

>  <InChI Key>
AMEROGPZOLAFBN-UHFFFAOYSA-N

