
 CHEMBL2112223

 74 78  0  0  0  0  0  0  0  0999 V2000
    1.0514    1.8025   -3.3811 C   0  0  0  0  0
    2.2758    1.6889   -2.4920 C   0  0  0  0  0
    2.2190    2.5690   -1.3217 N   0  0  0  0  0
    0.8927    2.9939   -0.8722 C   0  0  0  0  0
   -0.1799    1.9380   -1.1326 C   0  0  0  0  0
   -0.2506    1.5177   -2.6148 C   0  0  0  0  0
   -0.6341    0.0381   -2.7157 C   0  0  0  0  0
   -1.7693   -0.1718   -3.3995 C   0  0  0  0  0
   -2.2674    1.1189   -3.8344 C   0  0  0  0  0
   -3.3743    1.4105   -4.6121 C   0  0  0  0  0
   -3.6273    2.7480   -4.9271 C   0  0  0  0  0
   -2.7832    3.7664   -4.4557 C   0  0  0  0  0
   -1.6714    3.4635   -3.6661 C   0  0  0  0  0
   -1.4180    2.1319   -3.3666 C   0  0  0  0  0
    3.3374    3.1038   -0.6904 C   0  0  0  0  0
    3.2756    3.8430    0.2898 O   0  0  0  0  0
    4.5265    2.7778   -1.2847 N   0  0  0  0  0
    5.8375    3.1897   -0.7619 C   0  0  0  0  0
    6.9743    2.6417   -1.6580 C   0  0  0  0  0
    7.0514    1.1423   -1.6973 C   0  0  0  0  0
    7.7780    0.3379   -0.8418 C   0  0  0  0  0
    7.5739   -0.9672   -1.2005 N   0  0  0  0  0
    6.7107   -1.0388   -2.2685 C   0  0  0  0  0
    6.1954   -2.1538   -2.9405 C   0  0  0  0  0
    5.3325   -1.9222   -4.0161 C   0  0  0  0  0
    5.0205   -0.6268   -4.4188 C   0  0  0  0  0
    5.5583    0.4754   -3.7452 C   0  0  0  0  0
    6.4003    0.2709   -2.6318 C   0  0  0  0  0
    6.0025    4.7292   -0.7310 C   0  0  0  0  0
    6.5020    5.3721   -1.6524 O   0  0  0  0  0
    5.5276    5.3192    0.4256 N   0  0  0  0  0
    5.5530    6.7577    0.5919 C   0  0  0  0  0
    5.6409    7.1318    2.0693 C   0  0  0  0  0
    5.8321    8.6325    2.3056 C   0  0  0  0  0
    4.6336    9.4726    1.8590 C   0  0  0  0  0
    4.8416   10.9505    2.1891 C   0  0  0  0  0
    3.6856   11.7296    1.7616 N   0  0  0  0  0
    1.0404    2.8189   -3.7971 H   0  0  0  0  0
    1.1619    1.1293   -4.2418 H   0  0  0  0  0
    3.1488    1.9341   -3.1006 H   0  0  0  0  0
    2.3984    0.6649   -2.1211 H   0  0  0  0  0
    0.6548    3.9226   -1.4035 H   0  0  0  0  0
    0.9215    3.2332    0.1964 H   0  0  0  0  0
   -1.1494    2.3099   -0.7773 H   0  0  0  0  0
    0.0624    1.0676   -0.5068 H   0  0  0  0  0
   -0.0433   -0.7541   -2.2746 H   0  0  0  0  0
   -2.2456   -1.1162   -3.6075 H   0  0  0  0  0
   -4.0232    0.6243   -4.9829 H   0  0  0  0  0
   -4.4816    3.0035   -5.5492 H   0  0  0  0  0
   -2.9915    4.8008   -4.7193 H   0  0  0  0  0
   -1.0133    4.2551   -3.3226 H   0  0  0  0  0
    4.5250    1.8209   -1.6003 H   0  0  0  0  0
    5.9307    2.7966    0.2583 H   0  0  0  0  0
    7.9388    3.0322   -1.3056 H   0  0  0  0  0
    6.8553    3.0129   -2.6853 H   0  0  0  0  0
    8.4278    0.5844   -0.0122 H   0  0  0  0  0
    7.9925   -1.7684   -0.7481 H   0  0  0  0  0
    6.4505   -3.1652   -2.6414 H   0  0  0  0  0
    4.9090   -2.7682   -4.5532 H   0  0  0  0  0
    4.3585   -0.4684   -5.2669 H   0  0  0  0  0
    5.3194    1.4822   -4.0776 H   0  0  0  0  0
    4.7296    4.8260    0.8345 H   0  0  0  0  0
    4.6384    7.1481    0.1345 H   0  0  0  0  0
    6.4079    7.1719    0.0462 H   0  0  0  0  0
    6.4913    6.6041    2.5208 H   0  0  0  0  0
    4.7466    6.7801    2.5981 H   0  0  0  0  0
    6.7373    8.9733    1.7880 H   0  0  0  0  0
    6.0035    8.7927    3.3774 H   0  0  0  0  0
    3.7262    9.1054    2.3546 H   0  0  0  0  0
    4.4822    9.3608    0.7790 H   0  0  0  0  0
    5.7395   11.3278    1.6874 H   0  0  0  0  0
    4.9813   11.0815    3.2674 H   0  0  0  0  0
    3.5552   11.6268    0.7558 H   0  0  0  0  0
    3.8652   12.7192    1.9260 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 29  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112223

>  <PubChem CID>
9827283

>  <Formula>
C30H37N5O2

>  <Molecular Weight>
499.659000

>  <IUPAC Name>
N-[(2R)-1-(5-aminopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC12C=CC3=CC=CC=C23)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NCCCCCN

>  <Isomeric SMILES>
C1CN(CCC12C=CC3=CC=CC=C23)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)NCCCCCN

>  <InChI Std. ID>
InChI=1S/C30H37N5O2/c31-16-6-1-7-17-32-28(36)27(20-23-21-33-26-11-5-3-9-24(23)26)34-29(37)35-18-14-30(15-19-35)13-12-22-8-2-4-10-25(22)30/h2-5,8-13,21,27,33H,1,6-7,14-20,31H2,(H,32,36)(H,34,37)/t27-/m1/s1

>  <InChI Key>
CIZDAUBRPMKZKS-HHHXNRCGSA-N

