
 CHEMBL3669566

 60 65  0  0  0  0  0  0  0  0999 V2000
    2.7451   -0.7815    1.3992 C   0  0  0  0  0
    1.6657   -1.8574    1.4830 C   0  0  0  0  0
    0.2842   -1.3215    1.0400 C   0  0  0  0  0
   -0.7133   -2.4923    0.9872 C   0  0  0  0  0
   -2.1217   -2.0078    0.6665 C   0  0  0  0  0
   -2.5803   -0.9662    1.5785 N   0  0  0  0  0
   -1.7162    0.0608    1.9574 C   0  0  0  0  0
   -2.0778    1.1831    2.3178 O   0  0  0  0  0
   -0.2466   -0.3119    2.0763 C   0  0  0  0  0
   -3.9828   -0.6846    1.5283 C   0  0  0  0  0
   -4.5790   -0.8766    0.3224 N   0  0  0  0  0
   -5.8811   -0.5576    0.2094 C   0  0  0  0  0
   -6.6552   -0.1030    1.2582 C   0  0  0  0  0
   -6.0738    0.0120    2.5225 C   0  0  0  0  0
   -6.8546    0.4019    3.6248 C   0  0  0  0  0
   -6.3055    0.4713    4.9040 C   0  0  0  0  0
   -4.9684    0.1531    5.0975 C   0  0  0  0  0
   -4.1788   -0.2217    4.0085 C   0  0  0  0  0
   -4.7012   -0.2873    2.6900 C   0  0  0  0  0
    0.4449   -0.6729   -0.3617 C   0  0  0  0  0
    1.4625    0.3917   -0.3824 N   0  0  0  0  0
    2.7784   -0.1313    0.0174 C   0  0  0  0  0
    1.5828    1.0203   -1.7170 C   0  0  0  0  0
    0.2791    1.5903   -2.1906 C   0  0  0  0  0
   -0.4973    2.5387   -1.5489 C   0  0  0  0  0
   -1.6299    2.7430   -2.2875 N   0  0  0  0  0
   -1.6042    1.9697   -3.4248 C   0  0  0  0  0
   -2.5393    1.8573   -4.4616 C   0  0  0  0  0
   -2.2514    0.9698   -5.5026 C   0  0  0  0  0
   -1.0777    0.2217   -5.5024 C   0  0  0  0  0
   -0.1555    0.3443   -4.4570 C   0  0  0  0  0
   -0.4178    1.2358   -3.3948 C   0  0  0  0  0
    3.7223   -1.2285    1.6153 H   0  0  0  0  0
    2.5763   -0.0168    2.1666 H   0  0  0  0  0
    1.9575   -2.6972    0.8382 H   0  0  0  0  0
    1.6216   -2.2523    2.5053 H   0  0  0  0  0
   -0.4041   -3.2335    0.2401 H   0  0  0  0  0
   -0.7268   -3.0082    1.9569 H   0  0  0  0  0
   -2.1709   -1.6283   -0.3606 H   0  0  0  0  0
   -2.8048   -2.8638    0.7402 H   0  0  0  0  0
    0.3269    0.6217    2.0411 H   0  0  0  0  0
   -0.1238   -0.7178    3.0896 H   0  0  0  0  0
   -6.3019   -0.6788   -0.7849 H   0  0  0  0  0
   -7.7016    0.1309    1.0899 H   0  0  0  0  0
   -7.9082    0.6430    3.4972 H   0  0  0  0  0
   -6.9232    0.7664    5.7474 H   0  0  0  0  0
   -4.5333    0.1969    6.0923 H   0  0  0  0  0
   -3.1375   -0.4711    4.1967 H   0  0  0  0  0
   -0.5224   -0.2571   -0.6557 H   0  0  0  0  0
    0.6954   -1.4473   -1.1003 H   0  0  0  0  0
    3.1412   -0.8649   -0.7151 H   0  0  0  0  0
    3.5090    0.6865    0.0446 H   0  0  0  0  0
    1.9690    0.2985   -2.4471 H   0  0  0  0  0
    2.3060    1.8447   -1.6663 H   0  0  0  0  0
   -0.3507    3.0509   -0.6066 H   0  0  0  0  0
   -2.3866    3.3611   -2.0292 H   0  0  0  0  0
   -3.4577    2.4351   -4.4616 H   0  0  0  0  0
   -2.9580    0.8591   -6.3215 H   0  0  0  0  0
   -0.8735   -0.4650   -6.3198 H   0  0  0  0  0
    0.7538   -0.2479   -4.4691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3669566

>  <PubChem CID>
70905313

>  <Formula>
C27H28N4O

>  <Molecular Weight>
424.548000

>  <IUPAC Name>
2-(1H-indol-3-ylmethyl)-9-isoquinolin-1-yl-2,9-diazaspiro[5.5]undecan-10-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2(CCN(C(=O)C2)C3=NC=CC4=CC=CC=C43)CN(C1)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1CC2(CCN(C(=O)C2)C3=NC=CC4=CC=CC=C43)CN(C1)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C27H28N4O/c32-25-16-27(12-15-31(25)26-23-8-2-1-6-20(23)10-13-28-26)11-5-14-30(19-27)18-21-17-29-24-9-4-3-7-22(21)24/h1-4,6-10,13,17,29H,5,11-12,14-16,18-19H2

>  <InChI Key>
ACNWTJLIAHFHEQ-UHFFFAOYSA-N

