
 CHEMBL2069502

 56 61  0  0  0  0  0  0  0  0999 V2000
    2.1690   -0.5361   -0.6443 C   0  0  0  0  0
    3.1072    0.6618   -0.7527 C   0  0  0  0  0
    2.4297    1.7946   -1.2941 O   0  0  0  0  0
    1.3049    2.1958   -0.5167 C   0  0  0  0  0
    0.2936    1.0626   -0.4082 C   0  0  0  0  0
    0.9219   -0.2080    0.2038 C   0  0  0  0  0
    1.2366   -0.0864    1.7358 C   0  0  0  0  0
    0.0202    0.2442    2.5445 C   0  0  0  0  0
   -0.7609   -0.6473    3.2503 C   0  0  0  0  0
   -0.3950   -2.0880    3.3542 C   0  0  0  0  0
    0.8288   -2.4228    2.4478 C   0  0  0  0  0
    1.8223   -1.3165    2.3213 N   0  0  0  0  0
    1.5223   -3.6578    2.9549 C   0  0  0  0  0
    1.5202   -4.8540    2.4051 N   0  0  0  0  0
    2.2757   -5.6388    3.2389 C   0  0  0  0  0
    2.7662   -4.9216    4.3153 C   0  0  0  0  0
    2.2829   -3.6521    4.0993 N   0  0  0  0  0
    3.5814   -5.3155    5.4623 C   0  0  0  0  0
    4.4070   -4.3944    6.1227 C   0  0  0  0  0
    5.1768   -4.7853    7.2230 C   0  0  0  0  0
    5.1314   -6.1015    7.6762 C   0  0  0  0  0
    4.3199   -7.0285    7.0288 C   0  0  0  0  0
    3.5513   -6.6380    5.9287 C   0  0  0  0  0
   -1.8403    0.0768    3.8232 C   0  0  0  0  0
   -2.9603   -0.2723    4.6020 C   0  0  0  0  0
   -3.8549    0.7270    5.0044 C   0  0  0  0  0
   -3.6391    2.0581    4.6532 C   0  0  0  0  0
   -2.5268    2.4321    3.8941 C   0  0  0  0  0
   -1.6467    1.4203    3.4926 C   0  0  0  0  0
   -0.4825    1.4990    2.7598 N   0  0  0  0  0
    1.8276   -0.7958   -1.6553 H   0  0  0  0  0
    2.7081   -1.4107   -0.2713 H   0  0  0  0  0
    3.9338    0.4215   -1.4294 H   0  0  0  0  0
    3.5466    0.9283    0.2147 H   0  0  0  0  0
    1.6436    2.5407    0.4664 H   0  0  0  0  0
    0.8447    3.0524   -1.0201 H   0  0  0  0  0
   -0.5967    1.3880    0.1355 H   0  0  0  0  0
   -0.0486    0.8116   -1.4213 H   0  0  0  0  0
    0.1925   -1.0150    0.0588 H   0  0  0  0  0
    1.9738    0.7087    1.8931 H   0  0  0  0  0
   -0.1708   -2.3014    4.4075 H   0  0  0  0  0
   -1.2466   -2.7178    3.0706 H   0  0  0  0  0
    0.4536   -2.6665    1.4456 H   0  0  0  0  0
    2.5799   -1.6526    1.7316 H   0  0  0  0  0
    2.4324   -6.6870    3.0182 H   0  0  0  0  0
    2.4333   -2.8387    4.6794 H   0  0  0  0  0
    4.4801   -3.3649    5.7832 H   0  0  0  0  0
    5.8156   -4.0615    7.7230 H   0  0  0  0  0
    5.7300   -6.4048    8.5315 H   0  0  0  0  0
    4.2807   -8.0566    7.3793 H   0  0  0  0  0
    2.9178   -7.3798    5.4476 H   0  0  0  0  0
   -3.1373   -1.3069    4.8796 H   0  0  0  0  0
   -4.7262    0.4590    5.5963 H   0  0  0  0  0
   -4.3460    2.8190    4.9759 H   0  0  0  0  0
   -2.3589    3.4703    3.6284 H   0  0  0  0  0
   -0.0898    2.3613    2.4101 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2069502

>  <PubChem CID>
57384077

>  <Formula>
C25H26N4O

>  <Molecular Weight>
398.510000

>  <IUPAC Name>
(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COCCC1C2C3=C(CC(N2)C4=NC=C(N4)C5=CC=CC=C5)C6=CC=CC=C6N3

>  <Isomeric SMILES>
C1COCCC1[C@@H]2C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=CC=C5)C6=CC=CC=C6N3

>  <InChI Std. ID>
InChI=1S/C25H26N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23-/m1/s1

>  <InChI Key>
WTEHMPUGVAOZBF-FYYLOGMGSA-N

