
 CHEMBL130585

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.0876   -0.8989   -0.7528 C   0  0  0  0  0
    1.3323   -0.8063   -0.4960 N   0  0  0  0  0
    1.9789    0.3117   -0.0487 C   0  0  0  0  0
    3.3240    0.0378    0.0670 C   0  0  0  0  0
    4.3279    1.0146    0.5949 C   0  0  0  0  0
    3.7593    2.3896    0.7580 N   0  0  0  0  0
    2.3611    2.3560    1.2630 C   0  0  0  0  0
    1.3848    1.6234    0.3085 C   0  0  0  0  0
    4.6449    3.1451    1.6668 C   0  0  0  0  0
    4.3216    4.6330    1.8248 C   0  0  0  0  0
    4.4674    5.4211    0.5283 C   0  0  0  0  0
    4.0959    6.7743    0.8106 O   0  0  0  0  0
    4.2050    7.6810   -0.2055 C   0  0  0  0  0
    4.7309    7.4301   -1.4743 C   0  0  0  0  0
    4.8066    8.4577   -2.4216 C   0  0  0  0  0
    4.3468    9.7396   -2.0947 C   0  0  0  0  0
    3.8103    9.9987   -0.8290 C   0  0  0  0  0
    3.7456    8.9652    0.1090 C   0  0  0  0  0
    4.4320   10.8189   -3.0863 N   0  0  0  0  0
    3.9844   11.9301   -2.7694 O   0  0  0  0  0
    4.9483   10.5553   -4.1820 O   0  0  0  0  0
    3.5010   -1.3308   -0.2876 C   0  0  0  0  0
    4.6174   -2.1918   -0.3254 C   0  0  0  0  0
    4.4449   -3.5354   -0.6728 C   0  0  0  0  0
    3.1816   -4.0286   -0.9816 C   0  0  0  0  0
    2.0590   -3.1953   -0.9610 C   0  0  0  0  0
    2.2382   -1.8455   -0.6131 C   0  0  0  0  0
   -0.2857   -1.7029   -1.4646 H   0  0  0  0  0
   -0.4353    0.0444   -1.1817 H   0  0  0  0  0
   -0.5916   -1.0965    0.1966 H   0  0  0  0  0
    4.6920    0.6293    1.5563 H   0  0  0  0  0
    5.1786    1.0691   -0.0949 H   0  0  0  0  0
    2.3336    1.8784    2.2522 H   0  0  0  0  0
    1.9710    3.3720    1.3811 H   0  0  0  0  0
    0.4151    1.5021    0.8027 H   0  0  0  0  0
    1.2344    2.2175   -0.6006 H   0  0  0  0  0
    5.6762    3.0723    1.2961 H   0  0  0  0  0
    4.6387    2.6850    2.6641 H   0  0  0  0  0
    5.0052    5.0617    2.5701 H   0  0  0  0  0
    3.3232    4.7868    2.2493 H   0  0  0  0  0
    3.8108    5.0133   -0.2484 H   0  0  0  0  0
    5.5131    5.3770    0.2019 H   0  0  0  0  0
    5.0954    6.4474   -1.7575 H   0  0  0  0  0
    5.2262    8.2411   -3.4021 H   0  0  0  0  0
    3.4453   10.9865   -0.5563 H   0  0  0  0  0
    3.3332    9.1601    1.0972 H   0  0  0  0  0
    5.6064   -1.8198   -0.0759 H   0  0  0  0  0
    5.3050   -4.1995   -0.6935 H   0  0  0  0  0
    3.0629   -5.0784   -1.2401 H   0  0  0  0  0
    1.0791   -3.5962   -1.1978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL130585

>  <PubChem CID>
10893866

>  <Formula>
C21H23N3O3

>  <Molecular Weight>
365.433000

>  <IUPAC Name>
5-methyl-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C21H23N3O3/c1-22-20-6-3-2-5-18(20)19-15-23(13-11-21(19)22)12-4-14-27-17-9-7-16(8-10-17)24(25)26/h2-3,5-10H,4,11-15H2,1H3

>  <InChI Key>
AGLZDATUFHWVOH-UHFFFAOYSA-N

