
 CHEMBL3416041

 37 38  0  0  0  0  0  0  0  0999 V2000
    3.4525    2.2291    2.7217 C   0  0  0  0  0
    2.3680    1.6608    1.7963 C   0  0  0  0  0
    3.8344    1.5398    1.4270 C   0  0  0  0  0
    4.5451    0.2077    1.6835 C   0  0  0  0  0
    5.8521    0.4628    2.0460 O   0  0  0  0  0
    6.7826   -0.4730    2.3808 C   0  0  0  0  0
    8.1204   -0.0679    2.5682 C   0  0  0  0  0
    9.0897   -1.0164    2.9408 C   0  0  0  0  0
    8.7372   -2.3567    3.1123 C   0  0  0  0  0
    7.4172   -2.7635    2.9152 C   0  0  0  0  0
    6.4417   -1.8321    2.5515 C   0  0  0  0  0
    9.9554   -3.5312    3.5755 Cl  0  0  0  0  0
    8.5189    1.3778    2.3870 C   0  0  0  0  0
    9.6214    1.4802    1.3107 C   0  0  0  0  0
    8.2382    2.0306    1.0370 C   0  0  0  0  0
    7.9961    3.5370    1.1860 C   0  0  0  0  0
    8.0205    4.1707   -0.1267 N   0  0  0  0  0
    0.4472    3.9052   -2.6715 Cl  0  0  0  0  0
    3.2696    3.3239    2.7240 H   0  0  0  0  0
    3.3369    1.6498    3.6635 H   0  0  0  0  0
    1.9261    2.3100    1.0106 H   0  0  0  0  0
    1.9843    0.6304    1.9583 H   0  0  0  0  0
    4.2802    2.2844    0.7320 H   0  0  0  0  0
    4.5332   -0.3861    0.7437 H   0  0  0  0  0
    4.0298   -0.3688    2.4830 H   0  0  0  0  0
   10.1166   -0.7097    3.0951 H   0  0  0  0  0
    7.1430   -3.8022    3.0476 H   0  0  0  0  0
    5.4270   -2.1767    2.4122 H   0  0  0  0  0
    8.9400    1.9204    3.2609 H   0  0  0  0  0
    9.7559    0.6712    0.5597 H   0  0  0  0  0
   10.3219    2.3421    1.3279 H   0  0  0  0  0
    7.5372    1.4200    0.4282 H   0  0  0  0  0
    8.7658    4.0124    1.8344 H   0  0  0  0  0
    7.0011    3.6981    1.6570 H   0  0  0  0  0
    7.8526    5.1955   -0.0050 H   0  0  0  0  0
    7.2372    3.7869   -0.7050 H   0  0  0  0  0
   -0.7451    3.8040   -3.3504 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416041

>  <PubChem CID>
118733777

>  <Formula>
C14H19Cl2NO

>  <Molecular Weight>
288.212000

>  <IUPAC Name>
[(1S,2S)-2-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1COC2=C(C=C(C=C2)Cl)C3CC3CN.Cl

>  <Isomeric SMILES>
C1CC1COC2=C(C=C(C=C2)Cl)[C@H]3C[C@@H]3CN.Cl

>  <InChI Std. ID>
InChI=1S/C14H18ClNO.ClH/c15-11-3-4-14(17-8-9-1-2-9)13(6-11)12-5-10(12)7-16;/h3-4,6,9-10,12H,1-2,5,7-8,16H2;1H/t10-,12+;/m1./s1

>  <InChI Key>
ADBDSUXLKBQQCE-IYJPBCIQSA-N

