
 CHEMBL475383

 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.2856    0.5418    2.2162 C   0  0  0  0  0
   -1.5425   -0.5570    1.2244 C   0  0  0  0  0
   -0.1569    0.0503    1.3378 C   0  0  0  0  0
    0.9894   -0.7657    1.9089 C   0  0  0  0  0
    1.6908   -0.2918    3.0349 C   0  0  0  0  0
    2.8097   -0.9580    3.5384 C   0  0  0  0  0
    3.2614   -2.1169    2.9193 C   0  0  0  0  0
    2.6007   -2.6041    1.7928 C   0  0  0  0  0
    1.4784   -1.9385    1.2825 C   0  0  0  0  0
    0.7966   -2.4292    0.1479 N   0  0  0  0  0
    1.3775   -3.0739   -0.9300 C   0  0  0  0  0
    2.5772   -3.2716   -1.0708 O   0  0  0  0  0
    0.3967   -3.4123   -1.8476 N   0  0  0  0  0
    0.5775   -3.7864   -3.1901 C   0  0  0  0  0
    1.7804   -3.6188   -3.8805 C   0  0  0  0  0
    1.8704   -3.9497   -5.2370 C   0  0  0  0  0
    0.7575   -4.4559   -5.9029 C   0  0  0  0  0
   -0.4455   -4.6321   -5.2251 C   0  0  0  0  0
   -0.5363   -4.2912   -3.8724 C   0  0  0  0  0
    0.8648   -4.8551   -7.5724 Cl  0  0  0  0  0
   -2.3652   -0.3202    0.0029 C   0  0  0  0  0
   -1.9367   -1.2829   -1.0137 N   0  0  0  0  0
   -1.6826    1.5305    2.0175 H   0  0  0  0  0
   -1.2895    0.2722    3.2668 H   0  0  0  0  0
   -1.7235   -1.5426    1.6435 H   0  0  0  0  0
    0.1439    0.7323    0.5434 H   0  0  0  0  0
    1.3700    0.6296    3.5164 H   0  0  0  0  0
    3.3335   -0.5640    4.4054 H   0  0  0  0  0
    4.1313   -2.6416    3.3054 H   0  0  0  0  0
    2.9652   -3.5174    1.3291 H   0  0  0  0  0
   -0.0983   -2.0021   -0.0611 H   0  0  0  0  0
   -0.5383   -3.4789   -1.4655 H   0  0  0  0  0
    2.6617   -3.2081   -3.3943 H   0  0  0  0  0
    2.8100   -3.8020   -5.7626 H   0  0  0  0  0
   -1.3154   -5.0295   -5.7409 H   0  0  0  0  0
   -1.4841   -4.4319   -3.3598 H   0  0  0  0  0
   -2.2529    0.6990   -0.3842 H   0  0  0  0  0
   -3.4230   -0.4733    0.2394 H   0  0  0  0  0
   -1.1639   -0.8634   -1.5379 H   0  0  0  0  0
   -2.6895   -1.3480   -1.7040 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475383

>  <PubChem CID>
44572314

>  <Formula>
C17H18ClN3O

>  <Molecular Weight>
315.801000

>  <IUPAC Name>
1-[2-[(1S,2S)-2-(aminomethyl)cyclopropyl]phenyl]-3-(4-chlorophenyl)urea

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C(C1C2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)Cl)CN

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)Cl)CN

>  <InChI Std. ID>
InChI=1S/C17H18ClN3O/c18-12-5-7-13(8-6-12)20-17(22)21-16-4-2-1-3-14(16)15-9-11(15)10-19/h1-8,11,15H,9-10,19H2,(H2,20,21,22)/t11-,15+/m1/s1

>  <InChI Key>
AMHSZSVGEOFFNO-ABAIWWIYSA-N

