
 CHEMBL1801737

 64 69  0  0  0  0  0  0  0  0999 V2000
    9.4695    5.1096    3.8878 C   0  0  0  0  0
    9.4186    6.0217    2.6698 C   0  0  0  0  0
    8.0814    5.9751    1.9570 C   0  0  0  0  0
    7.8536    5.0321    0.9145 C   0  0  0  0  0
    6.5926    5.0751    0.2963 C   0  0  0  0  0
    5.6637    5.9982    0.7414 C   0  0  0  0  0
    5.8259    6.9063    1.7138 N   0  0  0  0  0
    7.0374    6.8606    2.3172 C   0  0  0  0  0
    7.2026    7.8693    3.4227 C   0  0  0  0  0
    4.5453    5.7991   -0.0336 N   0  0  0  0  0
    4.8717    4.8338   -0.9722 C   0  0  0  0  0
    6.0825    4.3521   -0.7533 N   0  0  0  0  0
    4.0139    4.4212   -2.1238 C   0  0  0  0  0
    4.3064    5.2672   -3.3544 C   0  0  0  0  0
    3.3067    6.5602    0.0372 C   0  0  0  0  0
    3.4574    7.9847   -0.5416 C   0  0  0  0  0
    2.4834    8.8819    0.2263 C   0  0  0  0  0
    2.3750    8.1677    1.5350 C   0  0  0  0  0
    2.7892    6.8384    1.4277 C   0  0  0  0  0
    2.6561    5.9792    2.5075 C   0  0  0  0  0
    2.1529    6.4852    3.7160 C   0  0  0  0  0
    1.7980    7.8451    3.8645 C   0  0  0  0  0
    1.8977    8.6789    2.7329 C   0  0  0  0  0
    1.2991    8.3996    5.1485 C   0  0  0  0  0
    0.0946    9.1445    5.1205 C   0  0  0  0  0
   -0.4458    9.7337    6.2656 C   0  0  0  0  0
    0.1953    9.5825    7.4848 C   0  0  0  0  0
    1.3718    8.8390    7.5529 C   0  0  0  0  0
    1.9419    8.2470    6.4023 C   0  0  0  0  0
    3.1937    7.5202    6.5900 C   0  0  0  0  0
    3.4468    6.7415    7.6629 N   0  0  0  0  0
    4.6933    6.3442    7.3760 N   0  0  0  0  0
    5.2229    6.8319    6.2524 N   0  0  0  0  0
    4.2689    7.5975    5.7387 N   0  0  0  0  0
    8.9078    4.0716    0.4465 C   0  0  0  0  0
   10.4563    5.1685    4.3585 H   0  0  0  0  0
    9.2870    4.0651    3.6171 H   0  0  0  0  0
    8.7229    5.3937    4.6355 H   0  0  0  0  0
   10.2240    5.7515    1.9770 H   0  0  0  0  0
    9.6554    7.0483    2.9705 H   0  0  0  0  0
    7.9695    8.6033    3.1588 H   0  0  0  0  0
    7.4714    7.3778    4.3614 H   0  0  0  0  0
    6.2682    8.4154    3.5927 H   0  0  0  0  0
    2.9500    4.4676   -1.8772 H   0  0  0  0  0
    4.2272    3.3716   -2.3596 H   0  0  0  0  0
    4.0911    6.3251   -3.1737 H   0  0  0  0  0
    3.6947    4.9361   -4.1993 H   0  0  0  0  0
    5.3593    5.1880   -3.6477 H   0  0  0  0  0
    2.5214    6.0173   -0.4977 H   0  0  0  0  0
    4.4776    8.3647   -0.3984 H   0  0  0  0  0
    3.2662    8.0108   -1.6198 H   0  0  0  0  0
    2.8722    9.8978    0.3324 H   0  0  0  0  0
    1.5038    8.9088   -0.2641 H   0  0  0  0  0
    2.9601    4.9394    2.4391 H   0  0  0  0  0
    2.0595    5.8030    4.5588 H   0  0  0  0  0
    1.6188    9.7278    2.7908 H   0  0  0  0  0
   -0.4434    9.2693    4.1813 H   0  0  0  0  0
   -1.3663   10.3075    6.1990 H   0  0  0  0  0
   -0.2144   10.0386    8.3818 H   0  0  0  0  0
    1.8632    8.7300    8.5193 H   0  0  0  0  0
    5.2130    5.7146    7.9811 H   0  0  0  0  0
    9.3636    3.5426    1.2876 H   0  0  0  0  0
    9.6825    4.6081   -0.1097 H   0  0  0  0  0
    8.4835    3.3105   -0.2170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1801737

>  <PubChem CID>
53309273

>  <Formula>
C28H29N7

>  <Molecular Weight>
463.589000

>  <IUPAC Name>
2,6-diethyl-5,7-dimethyl-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C2=C(N=C1C)N(C(=N2)CC)C3CCC4=C3C=CC(=C4)C5=CC=CC=C5C6=NNN=N6)C

>  <Isomeric SMILES>
CCC1=C(C2=C(N=C1C)N(C(=N2)CC)[C@H]3CCC4=C3C=CC(=C4)C5=CC=CC=C5C6=NNN=N6)C

>  <InChI Std. ID>
InChI=1S/C28H29N7/c1-5-20-16(3)26-28(29-17(20)4)35(25(6-2)30-26)24-14-12-19-15-18(11-13-22(19)24)21-9-7-8-10-23(21)27-31-33-34-32-27/h7-11,13,15,24H,5-6,12,14H2,1-4H3,(H,31,32,33,34)/t24-/m0/s1

>  <InChI Key>
BOHFIMKUULPBBT-DEOSSOPVSA-N

