
 CHEMBL475642

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.8324    0.2722    0.0340 C   0  0  0  0  0
    2.3300    0.1290    0.0418 C   0  0  0  0  0
    3.1105    1.2885   -0.0466 C   0  0  0  0  0
    4.4973    1.2102   -0.0472 C   0  0  0  0  0
    5.1164   -0.0346    0.0207 C   0  0  0  0  0
    4.3782   -1.2316    0.0987 C   0  0  0  0  0
    2.9634   -1.1336    0.1620 C   0  0  0  0  0
    2.1304   -2.3861    0.3032 C   0  0  0  0  0
    5.1216   -2.5561    0.1313 C   0  0  0  0  0
    4.9088   -3.5822   -0.9618 C   0  0  0  0  0
    6.2039   -2.8241   -0.9041 C   0  0  0  0  0
    7.4736   -3.4922   -0.4957 C   0  0  0  0  0
    8.1983   -3.8492   -1.7042 N   0  0  0  0  0
    0.3765   -0.4507   -0.6496 H   0  0  0  0  0
    0.5276    1.2672   -0.3104 H   0  0  0  0  0
    0.4335    0.1259    1.0434 H   0  0  0  0  0
    2.6405    2.2670   -0.1172 H   0  0  0  0  0
    5.0978    2.1131   -0.1141 H   0  0  0  0  0
    6.2043   -0.0781    0.0016 H   0  0  0  0  0
    1.2157   -2.1959    0.8726 H   0  0  0  0  0
    2.6636   -3.1648    0.8577 H   0  0  0  0  0
    1.8612   -2.7702   -0.6852 H   0  0  0  0  0
    5.2967   -2.9528    1.1298 H   0  0  0  0  0
    4.2307   -3.3477   -1.7754 H   0  0  0  0  0
    4.8999   -4.6274   -0.6730 H   0  0  0  0  0
    6.3720   -2.0627   -1.6608 H   0  0  0  0  0
    7.2862   -4.3880    0.1043 H   0  0  0  0  0
    8.0767   -2.8032    0.1019 H   0  0  0  0  0
    7.6395   -4.5013   -2.2522 H   0  0  0  0  0
    9.0525   -4.3430   -1.4516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475642

>  <PubChem CID>
44572178

>  <Formula>
C12H17N

>  <Molecular Weight>
175.275000

>  <IUPAC Name>
[(1S,2S)-2-(2,3-dimethylphenyl)cyclopropyl]methanamine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC=CC(=C1C)C2CC2CN

>  <Isomeric SMILES>
CC1=CC=CC(=C1C)[C@H]2C[C@@H]2CN

>  <InChI Std. ID>
InChI=1S/C12H17N/c1-8-4-3-5-11(9(8)2)12-6-10(12)7-13/h3-5,10,12H,6-7,13H2,1-2H3/t10-,12+/m1/s1

>  <InChI Key>
AYMXOPKHKRKGEC-PWSUYJOCSA-N

