
 CHEMBL1767144

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7875    0.3970    1.7133 C   0  0  0  0  0
    3.9877   -1.0373    1.5497 N   0  0  0  0  0
    4.2892   -1.6978    2.8232 C   0  0  0  0  0
    3.8288   -3.1217    2.5995 C   0  0  0  0  0
    2.5305   -2.9102    1.8489 C   0  0  0  0  0
    2.8160   -1.7143    0.9314 C   0  0  0  0  0
    3.1782   -2.1166   -0.5182 C   0  0  0  0  0
    2.0621   -2.7203   -1.2515 N   0  0  0  0  0
    1.9591   -4.1050   -1.3361 C   0  0  0  0  0
    2.7696   -4.8947   -0.8543 O   0  0  0  0  0
    0.7697   -4.6336   -2.0219 C   0  0  0  0  0
    0.5252   -6.0152   -2.0223 C   0  0  0  0  0
   -0.6189   -6.5221   -2.6332 C   0  0  0  0  0
   -1.5194   -5.6500   -3.2393 C   0  0  0  0  0
   -1.2751   -4.2726   -3.2380 C   0  0  0  0  0
   -0.1215   -3.7579   -2.6333 C   0  0  0  0  0
    0.2095   -2.3138   -2.5731 C   0  0  0  0  0
    1.2167   -1.8480   -1.8946 N   0  0  0  0  0
   -0.6360   -1.2994   -3.3347 C   0  0  0  0  0
   -0.1181   -1.0421   -4.7335 C   0  0  0  0  0
   -0.6029   -1.7626   -5.8343 C   0  0  0  0  0
   -0.1208   -1.5086   -7.1228 C   0  0  0  0  0
    0.8536   -0.5265   -7.3273 C   0  0  0  0  0
    1.3554    0.1854   -6.2328 C   0  0  0  0  0
    0.8755   -0.0746   -4.9435 C   0  0  0  0  0
    1.3745   -0.2062   -8.6773 C   0  0  0  0  0
    2.3108    0.5313   -8.9280 O   0  0  0  0  0
    0.6710   -0.7973   -9.6597 O   0  0  0  0  0
    3.6117    0.8733    0.7443 H   0  0  0  0  0
    4.6841    0.8598    2.1405 H   0  0  0  0  0
    2.9389    0.6238    2.3694 H   0  0  0  0  0
    3.7266   -1.2585    3.6568 H   0  0  0  0  0
    5.3570   -1.6487    3.0584 H   0  0  0  0  0
    4.5457   -3.6743    1.9786 H   0  0  0  0  0
    3.6849   -3.6702    3.5347 H   0  0  0  0  0
    2.1982   -3.8168    1.3438 H   0  0  0  0  0
    1.7472   -2.6346    2.5679 H   0  0  0  0  0
    1.9267   -1.0700    0.9139 H   0  0  0  0  0
    4.0269   -2.8111   -0.5178 H   0  0  0  0  0
    3.4957   -1.2298   -1.0819 H   0  0  0  0  0
    1.2232   -6.6956   -1.5366 H   0  0  0  0  0
   -0.8107   -7.5921   -2.6268 H   0  0  0  0  0
   -2.4183   -6.0432   -3.7100 H   0  0  0  0  0
   -2.0143   -3.6343   -3.7093 H   0  0  0  0  0
   -0.6276   -0.3563   -2.7720 H   0  0  0  0  0
   -1.6895   -1.5902   -3.3647 H   0  0  0  0  0
   -1.3672   -2.5250   -5.7102 H   0  0  0  0  0
   -0.5124   -2.0813   -7.9594 H   0  0  0  0  0
    2.1186    0.9479   -6.3769 H   0  0  0  0  0
    1.2804    0.4878   -4.1061 H   0  0  0  0  0
    1.0986   -0.4718  -10.4798 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  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
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 15 16  2  0  0  0
 15 44  1  0  0  0
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 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1767144

>  <PubChem CID>
52937634

>  <Formula>
C22H23N3O3

>  <Molecular Weight>
377.444000

>  <IUPAC Name>
4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCCC1CN2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
CN1CCC[C@@H]1CN2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H23N3O3/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(11-9-15)22(27)28/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,27,28)/t17-/m1/s1

>  <InChI Key>
AIQKTJZHRRQKTE-QGZVFWFLSA-N

