
 SMR000221562

 45 47  0  0  0  0  0  0  0  0999 V2000
   10.9636    0.2166    3.7678 C   0  0  0  0  0
   10.0283    0.6963    2.7456 N   0  0  0  0  0
   10.1570   -0.1209    1.5365 C   0  0  0  0  0
    8.6555    0.6897    3.2780 C   0  0  0  0  0
    7.6034    1.3311    2.3617 C   0  0  0  0  0
    7.9543    2.7707    1.9882 C   0  0  0  0  0
    6.5907    3.5005    1.0169 S   0  0  0  0  0
    7.2291    5.1435    0.7617 C   0  0  0  0  0
    8.5623    5.3213    0.8267 N   0  0  0  0  0
    9.0461    6.5723    0.6417 C   0  0  0  0  0
    8.2845    7.6608    0.4054 N   0  0  0  0  0
    6.9718    7.4240    0.3338 C   0  0  0  0  0
    6.3875    6.1870    0.4914 C   0  0  0  0  0
    4.9034    6.2701    0.3962 C   0  0  0  0  0
    4.7234    7.6411   -0.2748 C   0  0  0  0  0
    5.9330    8.4905    0.1350 C   0  0  0  0  0
   10.5117    6.7538    0.7129 C   0  0  0  0  0
   11.3784    5.6656    0.9382 C   0  0  0  0  0
   12.7656    5.8348    1.0058 C   0  0  0  0  0
   13.3215    7.0999    0.8490 C   0  0  0  0  0
   12.4924    8.1951    0.6245 C   0  0  0  0  0
   11.1056    8.0217    0.5571 C   0  0  0  0  0
   10.9236    0.8552    4.6571 H   0  0  0  0  0
   11.9942    0.2613    3.3988 H   0  0  0  0  0
   10.7493   -0.8142    4.0717 H   0  0  0  0  0
   11.1946   -0.1240    1.1845 H   0  0  0  0  0
    9.5632    0.2914    0.7152 H   0  0  0  0  0
    9.8485   -1.1587    1.7048 H   0  0  0  0  0
    8.6411    1.2460    4.2248 H   0  0  0  0  0
    8.3404   -0.3354    3.5141 H   0  0  0  0  0
    6.6438    1.3096    2.8940 H   0  0  0  0  0
    7.4706    0.7241    1.4583 H   0  0  0  0  0
    8.8736    2.7949    1.3936 H   0  0  0  0  0
    8.1051    3.3694    2.8938 H   0  0  0  0  0
    4.4683    5.4764   -0.2176 H   0  0  0  0  0
    4.4570    6.2599    1.3958 H   0  0  0  0  0
    4.7282    7.5109   -1.3660 H   0  0  0  0  0
    3.7716    8.1131   -0.0113 H   0  0  0  0  0
    6.2143    9.2059   -0.6416 H   0  0  0  0  0
    5.7511    9.0113    1.0801 H   0  0  0  0  0
   10.9721    4.6626    1.0643 H   0  0  0  0  0
   13.4063    4.9742    1.1809 H   0  0  0  0  0
   14.3986    7.2331    0.9014 H   0  0  0  0  0
   12.9200    9.1865    0.5009 H   0  0  0  0  0
   10.4804    8.8957    0.3798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  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 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
SMR000221562

>  <PubChem CID>
1998473

>  <Formula>
C18H23N3S

>  <Molecular Weight>
313.463000

>  <IUPAC Name>
N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]propan-1-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCSC1=NC(=NC2=C1CCC2)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCCSC1=NC(=NC2=C1CCC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H23N3S/c1-21(2)12-7-13-22-18-15-10-6-11-16(15)19-17(20-18)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3

>  <InChI Key>
AZYBPQSWPOOMFP-UHFFFAOYSA-N

