
 CHEMBL2440451

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.0962   -1.8282   -0.6683 C   0  0  0  0  0
    5.4370   -0.7258   -1.6586 C   0  0  0  0  0
    4.9540    0.6387   -1.1625 C   0  0  0  0  0
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    4.8633    3.0927   -1.7548 N   0  0  0  0  0
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    7.2000    7.9924    0.4267 C   0  0  0  0  0
    6.5214    8.8299   -0.1618 O   0  0  0  0  0
    7.8328    8.2553    1.7178 C   0  0  0  0  0
    8.8245    7.5017    2.3330 C   0  0  0  0  0
    9.1088    8.0905    3.5421 N   0  0  0  0  0
   10.1047    7.5738    4.4637 C   0  0  0  0  0
   10.4942    6.1482    4.1067 C   0  0  0  0  0
   10.6488    6.0432    2.5976 C   0  0  0  0  0
    9.4267    6.3742    1.9266 O   0  0  0  0  0
    8.3467    9.2166    3.7353 C   0  0  0  0  0
    7.5455    9.3555    2.5985 C   0  0  0  0  0
    6.6528   10.4495    2.5359 C   0  0  0  0  0
    6.5800   11.3566    3.5986 C   0  0  0  0  0
    7.3881   11.1809    4.7132 C   0  0  0  0  0
    8.2882   10.1212    4.8072 C   0  0  0  0  0
    7.3275   12.0449    5.7697 O   0  0  0  0  0
    5.4529   -2.7946   -1.0382 H   0  0  0  0  0
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    5.5679   -1.6423    0.3025 H   0  0  0  0  0
    4.9794   -0.9551   -2.6276 H   0  0  0  0  0
    6.5228   -0.7039   -1.8083 H   0  0  0  0  0
    5.3862    0.8160   -0.1716 H   0  0  0  0  0
    3.8631    0.6248   -1.0479 H   0  0  0  0  0
    4.9529    1.4972   -3.1210 H   0  0  0  0  0
    6.4534    1.7708   -2.2359 H   0  0  0  0  0
    4.6397    3.7354   -3.7498 H   0  0  0  0  0
    6.2336    4.0458   -3.0704 H   0  0  0  0  0
    4.9952    6.1484   -3.3241 H   0  0  0  0  0
    3.6127    5.4962   -2.4556 H   0  0  0  0  0
    4.7798    6.9155   -0.9197 H   0  0  0  0  0
    5.3766    5.2369    0.8710 H   0  0  0  0  0
    3.8557    4.9341    0.0537 H   0  0  0  0  0
    6.5046    3.4928   -0.4657 H   0  0  0  0  0
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    7.3565    5.3673   -1.5949 H   0  0  0  0  0
    7.9635    6.0896    0.4859 H   0  0  0  0  0
   10.9699    8.2430    4.3954 H   0  0  0  0  0
    9.6979    7.6170    5.4788 H   0  0  0  0  0
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   11.4479    6.6983    2.2289 H   0  0  0  0  0
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    6.0176   10.5845    1.6636 H   0  0  0  0  0
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    8.9093   10.0070    5.6887 H   0  0  0  0  0
    6.6444   12.7090    5.5811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
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  5 10  1  0  0  0
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  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2440451

>  <PubChem CID>
73354085

>  <Formula>
C22H31N3O3

>  <Molecular Weight>
385.508000

>  <IUPAC Name>
N-[(1-butylpiperidin-4-yl)methyl]-7-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=C2C=CC(=C4)O

>  <Isomeric SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=C2C=CC(=C4)O

>  <InChI Std. ID>
InChI=1S/C22H31N3O3/c1-2-3-9-24-11-7-16(8-12-24)15-23-21(27)20-18-6-5-17(26)14-19(18)25-10-4-13-28-22(20)25/h5-6,14,16,26H,2-4,7-13,15H2,1H3,(H,23,27)

>  <InChI Key>
BBTVQUWEONDCQJ-UHFFFAOYSA-N

