
 CHEMBL191391

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.0283    1.0887   -1.4420 C   0  0  0  0  0
    2.5485    1.0241   -1.4362 C   0  0  0  0  0
    3.0985    1.1227   -0.0135 C   0  0  0  0  0
    4.6111    1.0339    0.0290 C   0  0  0  0  0
    5.4017    2.2073   -0.0513 C   0  0  0  0  0
    6.7899    2.1345    0.0629 C   0  0  0  0  0
    7.4473    0.9080    0.1818 C   0  0  0  0  0
    6.6750   -0.2601    0.1942 C   0  0  0  0  0
    5.2792   -0.2172    0.1275 C   0  0  0  0  0
    4.8256   -1.5666    0.1685 C   0  0  0  0  0
    5.9269   -2.3866    0.2272 C   0  0  0  0  0
    7.0459   -1.5939    0.2576 N   0  0  0  0  0
    8.4278   -2.0789    0.2761 C   0  0  0  0  0
    8.6320   -3.3113    1.1613 C   0  0  0  0  0
    8.9261   -2.3358   -1.1461 C   0  0  0  0  0
    4.7068    3.3747   -0.2488 O   0  0  0  0  0
    5.4427    4.5645   -0.5306 C   0  0  0  0  0
    4.5296    5.4992   -1.3162 C   0  0  0  0  0
    5.1799    6.8652   -1.5467 C   0  0  0  0  0
    4.2980    7.7581   -2.4164 C   0  0  0  0  0
    4.2346    7.1882   -3.7253 O   0  0  0  0  0
    3.1343    7.4986   -4.4726 C   0  0  0  0  0
    2.2994    8.5943   -4.2626 C   0  0  0  0  0
    1.1737    8.7839   -5.0715 C   0  0  0  0  0
    0.8841    7.8954   -6.1164 C   0  0  0  0  0
    1.7519    6.8197   -6.3481 C   0  0  0  0  0
    2.8688    6.6258   -5.5292 C   0  0  0  0  0
   -0.2994    8.0955   -6.9385 C   0  0  0  0  0
   -0.5099    7.5244   -8.1383 N   0  0  0  0  0
   -1.7054    8.0493   -8.4423 N   0  0  0  0  0
   -2.2402    8.8670   -7.5305 N   0  0  0  0  0
   -1.3426    8.9111   -6.5572 N   0  0  0  0  0
    0.6484    1.0227   -2.4663 H   0  0  0  0  0
    0.6737    2.0290   -1.0078 H   0  0  0  0  0
    0.5987    0.2619   -0.8670 H   0  0  0  0  0
    2.9464    1.8376   -2.0544 H   0  0  0  0  0
    2.8684    0.0847   -1.9025 H   0  0  0  0  0
    2.6786    0.3154    0.5999 H   0  0  0  0  0
    2.7592    2.0496    0.4651 H   0  0  0  0  0
    7.4092    3.0252    0.0603 H   0  0  0  0  0
    8.5296    0.8795    0.2459 H   0  0  0  0  0
    3.7976   -1.9015    0.1315 H   0  0  0  0  0
    5.9911   -3.4660    0.2443 H   0  0  0  0  0
    9.0322   -1.2778    0.7169 H   0  0  0  0  0
    8.1298   -4.1952    0.7543 H   0  0  0  0  0
    8.2459   -3.1371    2.1714 H   0  0  0  0  0
    9.6980   -3.5490    1.2444 H   0  0  0  0  0
    8.3420   -3.1210   -1.6387 H   0  0  0  0  0
    9.9763   -2.6454   -1.1405 H   0  0  0  0  0
    8.8473   -1.4313   -1.7595 H   0  0  0  0  0
    6.3266    4.3719   -1.1480 H   0  0  0  0  0
    5.7424    5.0237    0.4177 H   0  0  0  0  0
    3.5731    5.6170   -0.7915 H   0  0  0  0  0
    4.2866    5.0212   -2.2742 H   0  0  0  0  0
    6.1528    6.7269   -2.0330 H   0  0  0  0  0
    5.3523    7.3553   -0.5818 H   0  0  0  0  0
    4.7413    8.7576   -2.4885 H   0  0  0  0  0
    3.3077    7.8305   -1.9499 H   0  0  0  0  0
    2.4971    9.3192   -3.4799 H   0  0  0  0  0
    0.5268    9.6380   -4.8796 H   0  0  0  0  0
    1.5580    6.1179   -7.1554 H   0  0  0  0  0
    3.5265    5.7783   -5.7075 H   0  0  0  0  0
   -2.1802    7.8442   -9.3166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL191391

>  <PubChem CID>
11951989

>  <Formula>
C25H31N5O2

>  <Molecular Weight>
433.556000

>  <IUPAC Name>
1-propan-2-yl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=C(C=CC2=C1C=CN2C(C)C)OCCCCOC3=CC=C(C=C3)C4=NNN=N4

>  <Isomeric SMILES>
CCCC1=C(C=CC2=C1C=CN2C(C)C)OCCCCOC3=CC=C(C=C3)C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C25H31N5O2/c1-4-7-22-21-14-15-30(18(2)3)23(21)12-13-24(22)32-17-6-5-16-31-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-15,18H,4-7,16-17H2,1-3H3,(H,26,27,28,29)

>  <InChI Key>
BEYOWLBQYUYGPR-UHFFFAOYSA-N

