
 913064-47-8

 65 70  0  0  0  0  0  0  0  0999 V2000
   -1.9388   -1.4774   -0.6006 C   0  0  0  0  0
   -3.0994   -0.5875   -1.0493 C   0  0  0  0  0
   -3.4733    0.4163   -0.0316 N   0  0  0  0  0
   -2.3557    1.1541    0.5942 C   0  0  0  0  0
   -1.2131    0.2282    1.0143 C   0  0  0  0  0
   -0.7124   -0.6627   -0.1407 C   0  0  0  0  0
   -0.1218    0.1576   -1.3124 C   0  0  0  0  0
    1.1484    0.9002   -0.9130 C   0  0  0  0  0
    2.1652   -0.0104   -0.3817 N   0  0  0  0  0
    1.7126   -0.9077    0.6798 C   0  0  0  0  0
    0.3999   -1.6221    0.3439 C   0  0  0  0  0
    3.5305    0.3235   -0.3687 C   0  0  0  0  0
    4.3134   -0.0909    0.4852 O   0  0  0  0  0
    4.0815    1.2114   -1.4262 C   0  0  0  0  0
    3.6960    1.0642   -2.7638 C   0  0  0  0  0
    4.1551    1.9409   -3.7525 C   0  0  0  0  0
    5.1193    2.8937   -3.3868 C   0  0  0  0  0
    5.5569    3.0069   -2.0615 C   0  0  0  0  0
    5.0304    2.1737   -1.0775 C   0  0  0  0  0
    3.6377    1.8892   -5.0762 N   0  0  0  0  0
    4.2038    2.6593   -6.1689 C   0  0  0  0  0
    3.3123    2.3328   -7.3187 C   0  0  0  0  0
    2.2881    1.4768   -6.9103 C   0  0  0  0  0
    2.4800    1.2047   -5.4770 C   0  0  0  0  0
    1.7080    0.5373   -4.8178 O   0  0  0  0  0
    1.3066    1.0492   -7.7877 C   0  0  0  0  0
    1.3725    1.4988   -9.1115 C   0  0  0  0  0
    2.4052    2.3572   -9.5275 C   0  0  0  0  0
    3.3863    2.7823   -8.6279 C   0  0  0  0  0
    0.0166    0.0097   -7.3341 Cl  0  0  0  0  0
   -4.5782    1.2490   -0.3571 C   0  0  0  0  0
   -5.0679    2.1904    0.5599 C   0  0  0  0  0
   -6.1288    3.0188    0.2127 C   0  0  0  0  0
   -6.7606    2.9755   -0.9740 N   0  0  0  0  0
   -6.3188    2.0436   -1.8381 C   0  0  0  0  0
   -5.2648    1.1749   -1.5769 C   0  0  0  0  0
   -1.6664   -2.1510   -1.4227 H   0  0  0  0  0
   -2.2825   -2.1184    0.2230 H   0  0  0  0  0
   -2.8309   -0.0981   -1.9931 H   0  0  0  0  0
   -3.9544   -1.2472   -1.2452 H   0  0  0  0  0
   -2.6775    1.6625    1.5088 H   0  0  0  0  0
   -1.9852    1.9275   -0.0899 H   0  0  0  0  0
   -0.4072    0.8367    1.4369 H   0  0  0  0  0
   -1.5654   -0.4113    1.8360 H   0  0  0  0  0
   -0.8383    0.8843   -1.7085 H   0  0  0  0  0
    0.1129   -0.5211   -2.1438 H   0  0  0  0  0
    1.5034    1.4676   -1.7721 H   0  0  0  0  0
    0.9459    1.6482   -0.1381 H   0  0  0  0  0
    2.4849   -1.6612    0.8748 H   0  0  0  0  0
    1.6101   -0.3134    1.5955 H   0  0  0  0  0
    0.6043   -2.3579   -0.4461 H   0  0  0  0  0
    0.0645   -2.1930    1.2187 H   0  0  0  0  0
    3.0186    0.2511   -3.0084 H   0  0  0  0  0
    5.5362    3.5884   -4.1096 H   0  0  0  0  0
    6.2977    3.7567   -1.7948 H   0  0  0  0  0
    5.3595    2.2689   -0.0454 H   0  0  0  0  0
    4.1507    3.7291   -5.9425 H   0  0  0  0  0
    5.2319    2.3335   -6.3565 H   0  0  0  0  0
    0.6182    1.1878   -9.8300 H   0  0  0  0  0
    2.4348    2.6959  -10.5614 H   0  0  0  0  0
    4.1776    3.4515   -8.9527 H   0  0  0  0  0
   -4.6560    2.2846    1.5567 H   0  0  0  0  0
   -6.5071    3.7585    0.9126 H   0  0  0  0  0
   -6.8454    2.0056   -2.7872 H   0  0  0  0  0
   -4.9975    0.4712   -2.3551 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 29  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 30  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 61  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
913064-47-8

>  <PubChem CID>
11848206

>  <Formula>
C29H29ClN4O2

>  <Molecular Weight>
501.027000

>  <IUPAC Name>
7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6

>  <Isomeric SMILES>
C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2

>  <InChI Key>
ARYQHSWJGHCGJS-UHFFFAOYSA-N

