
 SCHEMBL3041361

 50 51  0  0  0  0  0  0  0  0999 V2000
    3.5325    9.4613    3.7675 C   0  0  0  0  0
    3.9278    8.0607    3.3259 C   0  0  0  0  0
    4.4285    8.0575    1.8833 C   0  0  0  0  0
    4.8386    6.6550    1.4263 C   0  0  0  0  0
    5.4072    6.7034    0.0068 C   0  0  0  0  0
    5.8163    5.3422   -0.5468 C   0  0  0  0  0
    6.8720    4.6217    0.2693 C   0  0  0  0  0
    6.5530    3.8236    1.1506 O   0  0  0  0  0
    8.3185    4.8439   -0.0226 C   0  0  0  0  0
    8.8030    6.0127   -0.6184 C   0  0  0  0  0
   10.1778    6.1828   -0.8210 C   0  0  0  0  0
   11.0834    5.1744   -0.4659 C   0  0  0  0  0
   10.5880    3.9946    0.1068 C   0  0  0  0  0
    9.2204    3.8372    0.3406 C   0  0  0  0  0
   12.5729    5.3672   -0.6649 C   0  0  0  0  0
   13.2280    6.0621    0.4496 N   0  0  0  0  0
   13.1463    5.3343    1.7224 C   0  0  0  0  0
   14.3918    5.7562    2.4757 C   0  0  0  0  0
   15.4310    5.7693    1.3713 C   0  0  0  0  0
   14.6562    6.3245    0.1791 C   0  0  0  0  0
   16.6540    6.5734    1.7059 C   0  0  0  0  0
   17.2091    7.3952    0.9970 O   0  0  0  0  0
   17.1929    6.2240    2.8915 O   0  0  0  0  0
    3.2025    9.4521    4.8108 H   0  0  0  0  0
    2.7122    9.8482    3.1543 H   0  0  0  0  0
    4.3777   10.1525    3.6846 H   0  0  0  0  0
    3.0648    7.3925    3.4245 H   0  0  0  0  0
    4.7115    7.6820    3.9922 H   0  0  0  0  0
    5.2869    8.7354    1.7964 H   0  0  0  0  0
    3.6454    8.4445    1.2198 H   0  0  0  0  0
    3.9723    5.9839    1.4598 H   0  0  0  0  0
    5.5898    6.2563    2.1175 H   0  0  0  0  0
    6.2583    7.3910   -0.0067 H   0  0  0  0  0
    4.6526    7.1301   -0.6660 H   0  0  0  0  0
    6.1695    5.4440   -1.5795 H   0  0  0  0  0
    4.9408    4.6825   -0.6016 H   0  0  0  0  0
    8.1428    6.8207   -0.9123 H   0  0  0  0  0
   10.5437    7.1140   -1.2502 H   0  0  0  0  0
   11.2675    3.1957    0.3946 H   0  0  0  0  0
    8.8615    2.9224    0.8088 H   0  0  0  0  0
   12.7111    5.9511   -1.5852 H   0  0  0  0  0
   13.0445    4.3936   -0.8553 H   0  0  0  0  0
   13.1792    4.2478    1.5729 H   0  0  0  0  0
   12.2381    5.5874    2.2781 H   0  0  0  0  0
   14.2674    6.7510    2.9220 H   0  0  0  0  0
   14.6441    5.0536    3.2761 H   0  0  0  0  0
   15.7522    4.7438    1.1462 H   0  0  0  0  0
   14.7881    7.4073    0.0693 H   0  0  0  0  0
   15.0140    5.8603   -0.7483 H   0  0  0  0  0
   18.0031    6.7721    2.9586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3041361

>  <PubChem CID>
59451808

>  <Formula>
C19H27NO3

>  <Molecular Weight>
317.429000

>  <IUPAC Name>
1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC(=O)C1=CC=C(C=C1)CN2CCC(C2)C(=O)O

>  <Isomeric SMILES>
CCCCCCC(=O)C1=CC=C(C=C1)CN2CCC(C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H27NO3/c1-2-3-4-5-6-18(21)16-9-7-15(8-10-16)13-20-12-11-17(14-20)19(22)23/h7-10,17H,2-6,11-14H2,1H3,(H,22,23)

>  <InChI Key>
DHXVCPITKDMKKQ-UHFFFAOYSA-N

