
 CHEMBL3758721

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.9391   -0.1268    1.3331 C   0  0  0  0  0
    3.9974    0.4035    0.0144 O   0  0  0  0  0
    2.8066    1.1208   -0.3653 C   0  0  0  0  0
    2.8914    1.3964   -1.8847 C   0  0  0  0  0
    1.7673    2.2017   -2.4067 N   0  0  0  0  0
    1.6741    3.4779   -1.6760 C   0  0  0  0  0
    1.4931    3.2526   -0.1766 C   0  0  0  0  0
    2.6489    2.4459    0.4173 C   0  0  0  0  0
    3.9018    3.2004    0.4208 N   0  0  0  0  0
    4.1423    4.3043    1.1985 C   0  0  0  0  0
    3.3020    4.7763    1.9577 O   0  0  0  0  0
    5.4861    4.9564    1.0571 C   0  0  0  0  0
    5.6348    6.2135    1.6638 C   0  0  0  0  0
    6.8299    6.9216    1.5410 C   0  0  0  0  0
    7.8900    6.4182    0.7707 C   0  0  0  0  0
    7.7653    5.1334    0.2286 C   0  0  0  0  0
    6.5783    4.3962    0.3648 C   0  0  0  0  0
    6.4296    3.1529   -0.1982 O   0  0  0  0  0
    7.5993    2.3383   -0.2423 C   0  0  0  0  0
    9.1379    7.0659    0.7083 N   0  0  0  0  0
    6.9567    8.4658    2.3094 Cl  0  0  0  0  0
    1.9477    2.4266   -3.8619 C   0  0  0  0  0
    0.7162    3.0399   -4.5458 C   0  0  0  0  0
    0.9225    3.2609   -5.9694 N   0  0  0  0  0
    0.5595    2.3964   -6.9676 C   0  0  0  0  0
    0.8393    3.0020   -8.1743 C   0  0  0  0  0
    1.3944    4.2722   -7.8914 C   0  0  0  0  0
    1.4375    4.4058   -6.5207 C   0  0  0  0  0
    4.8241   -0.7499    1.4881 H   0  0  0  0  0
    3.0488   -0.7493    1.4635 H   0  0  0  0  0
    3.9564    0.6727    2.0783 H   0  0  0  0  0
    1.9333    0.4796   -0.1838 H   0  0  0  0  0
    2.9140    0.4244   -2.3956 H   0  0  0  0  0
    3.8542    1.8736   -2.1172 H   0  0  0  0  0
    2.5599    4.1001   -1.8602 H   0  0  0  0  0
    0.8035    4.0470   -2.0170 H   0  0  0  0  0
    1.3914    4.2232    0.3210 H   0  0  0  0  0
    0.5515    2.7149   -0.0037 H   0  0  0  0  0
    2.4198    2.2332    1.4682 H   0  0  0  0  0
    4.6936    2.7850   -0.0649 H   0  0  0  0  0
    4.8110    6.6452    2.2296 H   0  0  0  0  0
    8.6082    4.7232   -0.3193 H   0  0  0  0  0
    8.1662    2.3876    0.6938 H   0  0  0  0  0
    7.2764    1.3021   -0.3831 H   0  0  0  0  0
    8.2249    2.6131   -1.0969 H   0  0  0  0  0
    9.6682    6.8780   -0.1367 H   0  0  0  0  0
    9.0692    8.0630    0.9095 H   0  0  0  0  0
    2.1455    1.4612   -4.3474 H   0  0  0  0  0
    2.8329    3.0507   -4.0463 H   0  0  0  0  0
    0.4549    4.0152   -4.1229 H   0  0  0  0  0
   -0.1561    2.3853   -4.4350 H   0  0  0  0  0
    0.1223    1.4321   -6.7463 H   0  0  0  0  0
    0.6547    2.5766   -9.1517 H   0  0  0  0  0
    1.7190    5.0140   -8.6093 H   0  0  0  0  0
    1.7791    5.2245   -5.9013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3758721

>  <PubChem CID>
68593774

>  <Formula>
C20H27ClN4O3

>  <Molecular Weight>
406.911000

>  <IUPAC Name>
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(2-pyrrol-1-ylethyl)piperidin-4-yl]benzamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCN3C=CC=C3

>  <Isomeric SMILES>
CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCN3C=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H27ClN4O3/c1-27-18-12-16(22)15(21)11-14(18)20(26)23-17-5-8-25(13-19(17)28-2)10-9-24-6-3-4-7-24/h3-4,6-7,11-12,17,19H,5,8-10,13,22H2,1-2H3,(H,23,26)/t17-,19+/m0/s1

>  <InChI Key>
BESRCGRINPRVRC-PKOBYXMFSA-N

