
 CHEMBL220515

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.2225   -0.5331   -1.7729 C   0  0  0  0  0
    2.5180   -0.6975   -0.2974 C   0  0  0  0  0
    2.7686   -1.9086    0.1101 N   0  0  0  0  0
    3.0500   -2.0144    1.4690 C   0  0  0  0  0
    3.0500   -0.9399    2.3048 C   0  0  0  0  0
    2.7623    0.3813    1.8739 C   0  0  0  0  0
    2.7317    1.3406    2.6383 O   0  0  0  0  0
    2.5128    0.4529    0.4987 N   0  0  0  0  0
    2.2159    1.7879   -0.0230 C   0  0  0  0  0
    0.7367    2.1799    0.1877 C   0  0  0  0  0
    0.3984    3.4838   -0.4104 N   0  0  0  0  0
    1.0553    4.6049    0.3036 C   0  0  0  0  0
    0.6912    5.9875   -0.2841 C   0  0  0  0  0
   -0.7785    6.1873   -0.2970 N   0  0  0  0  0
   -1.4716    5.0767   -0.9839 C   0  0  0  0  0
   -1.0694    3.7146   -0.3633 C   0  0  0  0  0
   -1.1288    7.5219   -0.6117 C   0  0  0  0  0
   -1.8100    7.9610   -1.7752 C   0  0  0  0  0
   -2.0542    9.3311   -1.9815 C   0  0  0  0  0
   -1.6263   10.2830   -1.0569 C   0  0  0  0  0
   -0.9805    9.8679    0.0971 C   0  0  0  0  0
   -0.7458    8.5127    0.3210 C   0  0  0  0  0
   -0.4690   11.0311    1.2574 Cl  0  0  0  0  0
   -2.2708    7.0258   -2.6687 O   0  0  0  0  0
   -2.2218    7.3913   -4.0430 C   0  0  0  0  0
    3.3647   -1.3862    3.5571 N   0  0  0  0  0
    3.5629   -2.7538    3.5268 C   0  0  0  0  0
    3.8975   -3.6413    4.5558 C   0  0  0  0  0
    4.0285   -4.9941    4.2250 C   0  0  0  0  0
    3.8343   -5.4404    2.9184 C   0  0  0  0  0
    3.5035   -4.5416    1.8983 C   0  0  0  0  0
    3.3645   -3.1752    2.2049 C   0  0  0  0  0
    1.2871    0.0107   -1.9228 H   0  0  0  0  0
    2.1285   -1.5127   -2.2519 H   0  0  0  0  0
    3.0456    0.0041   -2.2529 H   0  0  0  0  0
    2.4703    1.8480   -1.0852 H   0  0  0  0  0
    2.8739    2.4983    0.4898 H   0  0  0  0  0
    0.4841    2.1614    1.2554 H   0  0  0  0  0
    0.1204    1.4048   -0.2868 H   0  0  0  0  0
    2.1437    4.5091    0.2385 H   0  0  0  0  0
    0.7850    4.5852    1.3682 H   0  0  0  0  0
    1.2003    6.7427    0.3257 H   0  0  0  0  0
    1.0847    6.0683   -1.3062 H   0  0  0  0  0
   -2.5580    5.1890   -0.8878 H   0  0  0  0  0
   -1.1998    5.0450   -2.0458 H   0  0  0  0  0
   -1.4299    3.6685    0.6732 H   0  0  0  0  0
   -1.5799    2.9236   -0.9260 H   0  0  0  0  0
   -2.5966    9.6815   -2.8536 H   0  0  0  0  0
   -1.8171   11.3373   -1.2359 H   0  0  0  0  0
   -0.2654    8.2105    1.2490 H   0  0  0  0  0
   -2.3752    6.4816   -4.6320 H   0  0  0  0  0
   -1.2453    7.8064   -4.3140 H   0  0  0  0  0
   -3.0303    8.0834   -4.2963 H   0  0  0  0  0
    3.4390   -0.8005    4.3783 H   0  0  0  0  0
    4.0498   -3.3006    5.5747 H   0  0  0  0  0
    4.2859   -5.7106    5.0020 H   0  0  0  0  0
    3.9403   -6.4971    2.6861 H   0  0  0  0  0
    3.3525   -4.8882    0.8802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 50  1  0  0  0
 24 25  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220515

>  <PubChem CID>
16721110

>  <Formula>
C24H26ClN5O2

>  <Molecular Weight>
451.955000

>  <IUPAC Name>
3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C(=O)N1CCN3CCN(CC3)C4=C(C=CC(=C4)Cl)OC)NC5=CC=CC=C52

>  <Isomeric SMILES>
CC1=NC2=C(C(=O)N1CCN3CCN(CC3)C4=C(C=CC(=C4)Cl)OC)NC5=CC=CC=C52

>  <InChI Std. ID>
InChI=1S/C24H26ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,27H,9-14H2,1-2H3

>  <InChI Key>
AMDQVJAWEJXJFN-UHFFFAOYSA-N

