
 CHEMBL93198

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.9496    0.4344    4.4723 C   0  0  0  0  0
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    4.3853    7.1435    1.0182 O   0  0  0  0  0
    3.3953    7.0434    2.0387 C   0  0  0  0  0
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    7.1202    7.3539   -2.0750 O   0  0  0  0  0
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    6.2885    9.8402   -1.0001 C   0  0  0  0  0
    5.4563   10.4891   -2.0879 C   0  0  0  0  0
    5.8426   11.9508   -1.9304 C   0  0  0  0  0
    5.9089   12.1648   -0.4758 N   0  0  0  0  0
    6.2198   10.8624    0.1391 C   0  0  0  0  0
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    6.8162   13.6123    1.3378 C   0  0  0  0  0
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    5.7929   14.8828    3.1399 C   0  0  0  0  0
    5.8502   14.5213    1.7922 C   0  0  0  0  0
    6.8545    2.2502   -1.1916 Cl  0  0  0  0  0
    4.8112   -0.6208    4.7252 H   0  0  0  0  0
    4.2502    1.0239    5.0744 H   0  0  0  0  0
    5.9652    0.7268    4.7611 H   0  0  0  0  0
    3.7218    0.3293    2.7070 H   0  0  0  0  0
    5.4543    0.0635    2.4187 H   0  0  0  0  0
    5.5237    1.5154    0.7632 H   0  0  0  0  0
    7.0757    4.9590   -1.9274 H   0  0  0  0  0
    4.0487    4.6485    1.9831 H   0  0  0  0  0
    3.0160    8.0516    2.2314 H   0  0  0  0  0
    3.8272    6.6675    2.9714 H   0  0  0  0  0
    2.5510    6.4283    1.7100 H   0  0  0  0  0
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    6.8164   12.1195   -2.4085 H   0  0  0  0  0
    5.1085   12.6147   -2.3974 H   0  0  0  0  0
    7.1579   10.8312    0.7015 H   0  0  0  0  0
    5.4125   10.6195    0.8412 H   0  0  0  0  0
    6.6601   14.1165   -0.7157 H   0  0  0  0  0
    7.8953   12.9184   -0.3883 H   0  0  0  0  0
    8.4741   12.3560    1.9440 H   0  0  0  0  0
    8.3413   12.9731    4.3263 H   0  0  0  0  0
    6.6369   14.6005    5.1024 H   0  0  0  0  0
    5.0456   15.5944    3.4789 H   0  0  0  0  0
    5.1365   14.9506    1.0924 H   0  0  0  0  0
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  7 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL93198

>  <PubChem CID>
10716772

>  <Formula>
C22H26ClN3O3

>  <Molecular Weight>
415.918000

>  <IUPAC Name>
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(propanoylamino)benzamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC2CCN(C2)CC3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CCC(=O)NC1=C(C=C(C(=C1)OC)C(=O)N[C@H]2CCN(C2)CC3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O3/c1-3-21(27)25-19-12-20(29-2)17(11-18(19)23)22(28)24-16-9-10-26(14-16)13-15-7-5-4-6-8-15/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3,(H,24,28)(H,25,27)/t16-/m0/s1

>  <InChI Key>
APTCMKUWYITAOW-INIZCTEOSA-N

