
 CHEMBL3883621

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.4395    1.2415   -0.7811 C   0  0  0  0  0
    2.2876    0.2040   -1.6958 C   0  0  0  0  0
    1.1045   -0.5374   -1.7193 C   0  0  0  0  0
    0.0592   -0.2533   -0.8246 C   0  0  0  0  0
   -1.1378   -0.9935   -0.8323 C   0  0  0  0  0
   -2.1843   -0.7288    0.0706 C   0  0  0  0  0
   -2.0013    0.3192    0.9861 C   0  0  0  0  0
   -0.8231    1.0736    1.0014 C   0  0  0  0  0
    0.2169    0.7969    0.1043 C   0  0  0  0  0
    1.4101    1.5371    0.1134 C   0  0  0  0  0
   -3.4253   -1.5319    0.0651 C   0  0  0  0  0
   -4.6899   -0.9207    0.1797 C   0  0  0  0  0
   -5.8888   -1.6789    0.1996 C   0  0  0  0  0
   -5.7927   -3.0651    0.0854 C   0  0  0  0  0
   -4.5480   -3.7049   -0.0407 C   0  0  0  0  0
   -3.3839   -2.9266   -0.0424 C   0  0  0  0  0
   -7.3429   -3.8096    0.1234 S   0  0  0  0  0
   -8.1499   -2.3144    0.3100 C   0  0  0  0  0
   -7.2566   -1.2628    0.3261 C   0  0  0  0  0
   -9.6448   -2.2677    0.4261 C   0  0  0  0  0
  -10.0436   -2.3925    1.8278 N   0  0  0  0  0
  -11.4962   -2.3496    1.9707 C   0  0  0  0  0
  -11.8727   -2.4882    3.4481 C   0  0  0  0  0
  -13.3906   -2.4893    3.6346 C   0  0  0  0  0
  -13.7705   -2.6241    5.1037 C   0  0  0  0  0
  -15.2637   -2.6268    5.2597 C   0  0  0  0  0
  -15.9793   -1.6453    5.3631 O   0  0  0  0  0
  -15.7895   -3.8655    5.2252 O   0  0  0  0  0
    3.3589    1.8198   -0.7619 H   0  0  0  0  0
    3.0891   -0.0305   -2.3920 H   0  0  0  0  0
    1.0056   -1.3454   -2.4419 H   0  0  0  0  0
   -1.2572   -1.7908   -1.5644 H   0  0  0  0  0
   -2.7737    0.5518    1.7164 H   0  0  0  0  0
   -0.7230    1.8757    1.7298 H   0  0  0  0  0
    1.5472    2.3510    0.8222 H   0  0  0  0  0
   -4.7637    0.1623    0.2510 H   0  0  0  0  0
   -4.4862   -4.7863   -0.1240 H   0  0  0  0  0
   -2.4267   -3.4414   -0.1145 H   0  0  0  0  0
   -7.5638   -0.2298    0.4324 H   0  0  0  0  0
  -10.0923   -3.0710   -0.1723 H   0  0  0  0  0
  -10.0042   -1.3168    0.0134 H   0  0  0  0  0
   -9.6145   -1.6418    2.3662 H   0  0  0  0  0
  -11.9524   -3.1695    1.4031 H   0  0  0  0  0
  -11.8909   -1.4042    1.5794 H   0  0  0  0  0
  -11.4339   -1.6625    4.0229 H   0  0  0  0  0
  -11.4558   -3.4201    3.8514 H   0  0  0  0  0
  -13.8331   -3.3138    3.0622 H   0  0  0  0  0
  -13.8153   -1.5633    3.2274 H   0  0  0  0  0
  -13.3702   -1.7924    5.6952 H   0  0  0  0  0
  -13.3617   -3.5431    5.5395 H   0  0  0  0  0
  -16.7545   -3.7186    5.3121 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3883621

>  <PubChem CID>
134131297

>  <Formula>
C24H23NO2S

>  <Molecular Weight>
389.513000

>  <IUPAC Name>
5-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)SC(=C4)CNCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)SC(=C4)CNCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23NO2S/c26-24(27)7-3-4-12-25-16-22-15-21-14-20(10-11-23(21)28-22)19-9-8-17-5-1-2-6-18(17)13-19/h1-2,5-6,8-11,13-15,25H,3-4,7,12,16H2,(H,26,27)

>  <InChI Key>
BAJHFEOPASJFRJ-UHFFFAOYSA-N

