
 CHEMBL341506

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9691   -0.1429    0.0184 C   0  0  0  0  0
    2.4147   -0.1447    0.0219 N   0  0  0  0  0
    3.1889    0.9829    0.0454 C   0  0  0  0  0
    4.5160    0.6148    0.0073 C   0  0  0  0  0
    5.6456    1.5965    0.0348 C   0  0  0  0  0
    5.1726    2.9678   -0.3050 N   0  0  0  0  0
    3.9311    3.3073    0.4406 C   0  0  0  0  0
    2.7316    2.3977    0.0699 C   0  0  0  0  0
    6.2136    3.9715   -0.0193 C   0  0  0  0  0
    7.4599    3.8242   -0.9035 C   0  0  0  0  0
    8.4986    4.9000   -0.5753 C   0  0  0  0  0
    9.7587    4.7289   -1.4265 C   0  0  0  0  0
   10.8315    5.7168   -1.0385 C   0  0  0  0  0
   11.7560    5.3979   -0.0316 C   0  0  0  0  0
   12.7389    6.3160    0.3394 C   0  0  0  0  0
   12.7945    7.5522   -0.2923 C   0  0  0  0  0
   11.8841    7.8895   -1.2865 C   0  0  0  0  0
   10.8998    6.9730   -1.6590 C   0  0  0  0  0
   13.7385    8.4333    0.0647 F   0  0  0  0  0
    4.5555   -0.8077   -0.0129 C   0  0  0  0  0
    5.6026   -1.7523   -0.0368 C   0  0  0  0  0
    5.3042   -3.1181   -0.0433 C   0  0  0  0  0
    3.9830   -3.5509   -0.0247 C   0  0  0  0  0
    2.9252   -2.6360   -0.0015 C   0  0  0  0  0
    3.2292   -1.2635    0.0034 C   0  0  0  0  0
    0.5837   -1.1552   -0.1087 H   0  0  0  0  0
    0.6263    0.4802   -0.8121 H   0  0  0  0  0
    0.6255    0.2661    0.9717 H   0  0  0  0  0
    6.1002    1.5767    1.0337 H   0  0  0  0  0
    6.3959    1.2747   -0.6956 H   0  0  0  0  0
    4.1176    3.2437    1.5216 H   0  0  0  0  0
    3.6352    4.3417    0.2263 H   0  0  0  0  0
    1.9250    2.5418    0.7967 H   0  0  0  0  0
    2.3524    2.6725   -0.9217 H   0  0  0  0  0
    6.5008    3.9365    1.0402 H   0  0  0  0  0
    5.8006    4.9723   -0.2021 H   0  0  0  0  0
    7.1743    3.8959   -1.9598 H   0  0  0  0  0
    7.9231    2.8428   -0.7555 H   0  0  0  0  0
    8.7577    4.8408    0.4897 H   0  0  0  0  0
    8.0683    5.8956   -0.7410 H   0  0  0  0  0
    9.5158    4.8483   -2.4900 H   0  0  0  0  0
   10.1538    3.7104   -1.3205 H   0  0  0  0  0
   11.7140    4.4323    0.4678 H   0  0  0  0  0
   13.4588    6.0757    1.1151 H   0  0  0  0  0
   11.9460    8.8618   -1.7638 H   0  0  0  0  0
   10.1871    7.2424   -2.4355 H   0  0  0  0  0
    6.6373   -1.4238   -0.0519 H   0  0  0  0  0
    6.1124   -3.8444   -0.0628 H   0  0  0  0  0
    3.7670   -4.6166   -0.0291 H   0  0  0  0  0
    1.9011   -2.9930    0.0133 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 25  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 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  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
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341506

>  <PubChem CID>
44351499

>  <Formula>
C22H25FN2

>  <Molecular Weight>
336.454000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCCC3=CC=C(C=C3)F)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCCC3=CC=C(C=C3)F)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H25FN2/c1-24-21-8-3-2-7-19(21)20-16-25(15-13-22(20)24)14-5-4-6-17-9-11-18(23)12-10-17/h2-3,7-12H,4-6,13-16H2,1H3

>  <InChI Key>
XAAOJZOWHOQYAJ-UHFFFAOYSA-N

