
 CHEMBL553105

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8090   -0.0600    4.9673 C   0  0  0  0  0
    4.8217    0.1051    3.4553 C   0  0  0  0  0
    5.3650    1.4733    3.0652 C   0  0  0  0  0
    5.4129    1.6913    1.5689 C   0  0  0  0  0
    4.7701    1.0297    0.7590 O   0  0  0  0  0
    6.2340    2.7389    1.2179 N   0  0  0  0  0
    6.3663    3.1548   -0.1529 C   0  0  0  0  0
    7.4146    4.2127   -0.2472 C   0  0  0  0  0
    7.2398    5.3518   -1.2100 C   0  0  0  0  0
    7.1562    5.6122    0.2802 C   0  0  0  0  0
    8.2534    6.3467    1.0171 C   0  0  0  0  0
    8.5024    6.1588    2.3752 C   0  0  0  0  0
    9.4689    6.8649    3.0774 C   0  0  0  0  0
   10.2740    7.7905    2.4490 C   0  0  0  0  0
   10.0663    8.0181    1.0912 C   0  0  0  0  0
    9.0655    7.3154    0.3943 C   0  0  0  0  0
    9.5371    6.4897    4.4308 N   0  0  0  0  0
    8.3709    5.5990    4.5185 C   0  0  0  0  0
    7.8297    5.2903    3.2017 O   0  0  0  0  0
    8.7622    4.3120    5.2745 C   0  0  0  0  0
    7.5164    3.5000    5.6277 C   0  0  0  0  0
    9.7421    3.4413    4.4808 C   0  0  0  0  0
    4.4840   -1.0688    5.2383 H   0  0  0  0  0
    4.1233    0.6560    5.4318 H   0  0  0  0  0
    5.8069    0.1008    5.3891 H   0  0  0  0  0
    3.8080   -0.0334    3.0624 H   0  0  0  0  0
    5.4462   -0.6784    3.0095 H   0  0  0  0  0
    6.3824    1.5742    3.4563 H   0  0  0  0  0
    4.7441    2.2665    3.4986 H   0  0  0  0  0
    6.6401    3.3247    1.9390 H   0  0  0  0  0
    5.3875    3.5094   -0.4954 H   0  0  0  0  0
    6.6399    2.2866   -0.7624 H   0  0  0  0  0
    8.4116    3.7988   -0.1357 H   0  0  0  0  0
    6.3185    5.4222   -1.7786 H   0  0  0  0  0
    8.1149    5.6551   -1.7720 H   0  0  0  0  0
    6.1542    5.8065    0.6615 H   0  0  0  0  0
   11.0497    8.3195    2.9910 H   0  0  0  0  0
   10.6807    8.7436    0.5637 H   0  0  0  0  0
    8.9245    7.5388   -0.6611 H   0  0  0  0  0
    9.4681    7.3061    5.0313 H   0  0  0  0  0
    7.5766    6.1183    5.0729 H   0  0  0  0  0
    9.2518    4.5934    6.2165 H   0  0  0  0  0
    6.9362    3.2619    4.7345 H   0  0  0  0  0
    6.8667    4.0628    6.3059 H   0  0  0  0  0
    7.7841    2.5613    6.1242 H   0  0  0  0  0
    9.3102    3.1052    3.5327 H   0  0  0  0  0
   10.0200    2.5516    5.0564 H   0  0  0  0  0
   10.6651    3.9879    4.2612 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
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  2 26  1  0  0  0
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  3  4  1  0  0  0
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  4  5  2  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 31  1  0  0  0
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  8 10  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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  9 35  1  0  0  0
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 11 12  2  0  0  0
 12 19  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553105

>  <PubChem CID>
44272443

>  <Formula>
C18H26N2O2

>  <Molecular Weight>
302.418000

>  <IUPAC Name>
N-[[(1R,2R)-2-(2-propan-2-yl-2,3-dihydro-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)NCC1CC1C2=C3C(=CC=C2)NC(O3)C(C)C

>  <Isomeric SMILES>
CCCC(=O)NC[C@@H]1C[C@H]1C2=C3C(=CC=C2)NC(O3)C(C)C

>  <InChI Std. ID>
InChI=1S/C18H26N2O2/c1-4-6-16(21)19-10-12-9-14(12)13-7-5-8-15-17(13)22-18(20-15)11(2)3/h5,7-8,11-12,14,18,20H,4,6,9-10H2,1-3H3,(H,19,21)/t12-,14+,18?/m0/s1

>  <InChI Key>
CBAKPQVJBXAZRP-CKZVMRIZSA-N

