
 CHEMBL338095

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.0726   -0.3737   -1.0265 C   0  0  0  0  0
    1.3002   -0.5212   -0.5957 N   0  0  0  0  0
    2.1604    0.5132   -0.3529 C   0  0  0  0  0
    3.3746   -0.0002    0.0498 C   0  0  0  0  0
    4.5415    0.8527    0.4412 C   0  0  0  0  0
    4.3783    2.2394   -0.0741 N   0  0  0  0  0
    3.0166    2.7647    0.2112 C   0  0  0  0  0
    1.8978    1.9691   -0.5083 C   0  0  0  0  0
    5.3944    3.1445    0.4913 C   0  0  0  0  0
    6.8436    2.7623    0.1735 C   0  0  0  0  0
    7.1135    2.6426   -1.3231 C   0  0  0  0  0
    8.4697    2.2102   -1.4855 O   0  0  0  0  0
    8.7420    1.5701   -2.6639 C   0  0  0  0  0
    9.8004    0.6584   -2.6186 C   0  0  0  0  0
   10.1522   -0.0680   -3.7570 C   0  0  0  0  0
    9.4509    0.1354   -4.9393 C   0  0  0  0  0
    8.4140    1.0586   -5.0059 C   0  0  0  0  0
    8.0609    1.7848   -3.8665 C   0  0  0  0  0
    9.7823   -0.5642   -6.0318 F   0  0  0  0  0
    3.2508   -1.4183    0.0522 C   0  0  0  0  0
    1.9397   -1.7237   -0.3438 C   0  0  0  0  0
    1.4832   -3.0497   -0.4251 C   0  0  0  0  0
    2.3767   -4.0778   -0.1076 C   0  0  0  0  0
    3.6812   -3.7897    0.2796 C   0  0  0  0  0
    4.1336   -2.4722    0.3669 C   0  0  0  0  0
    4.7571   -5.0793    0.6637 Cl  0  0  0  0  0
   -0.4069   -1.2837   -1.5295 H   0  0  0  0  0
   -0.1400    0.4614   -1.7277 H   0  0  0  0  0
   -0.6841   -0.1808   -0.1420 H   0  0  0  0  0
    4.6267    0.8509    1.5349 H   0  0  0  0  0
    5.4495    0.4064    0.0218 H   0  0  0  0  0
    2.8339    2.7541    1.2948 H   0  0  0  0  0
    2.9403    3.8091   -0.1173 H   0  0  0  0  0
    0.9241    2.2444   -0.0895 H   0  0  0  0  0
    1.8956    2.2222   -1.5753 H   0  0  0  0  0
    5.2800    3.2132    1.5813 H   0  0  0  0  0
    5.2287    4.1547    0.0940 H   0  0  0  0  0
    7.1193    1.8272    0.6761 H   0  0  0  0  0
    7.5155    3.5191    0.5979 H   0  0  0  0  0
    6.9865    3.6174   -1.8079 H   0  0  0  0  0
    6.4211    1.9174   -1.7664 H   0  0  0  0  0
   10.3401    0.5024   -1.6879 H   0  0  0  0  0
   10.9614   -0.7901   -3.7263 H   0  0  0  0  0
    7.8865    1.2071   -5.9415 H   0  0  0  0  0
    7.2582    2.5116   -3.9400 H   0  0  0  0  0
    0.4670   -3.2855   -0.7246 H   0  0  0  0  0
    2.0413   -5.1101   -0.1667 H   0  0  0  0  0
    5.1532   -2.2580    0.6710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  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 12  1  0  0  0
 11 40  1  0  0  0
 11 41  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 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338095

>  <PubChem CID>
44351193

>  <Formula>
C21H22ClFN2O

>  <Molecular Weight>
372.868000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C=CC(=C4)Cl

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCOC3=CC=C(C=C3)F)C4=C1C=CC(=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClFN2O/c1-24-20-8-3-15(22)13-18(20)19-14-25(11-9-21(19)24)10-2-12-26-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3

>  <InChI Key>
BCQBDOPTUDKMGI-UHFFFAOYSA-N

