
 CHEMBL2018512

 74 79  0  0  0  0  0  0  0  0999 V2000
    3.3147   -0.3400   -3.5828 C   0  0  0  0  0
    3.5915   -0.1065   -2.1278 C   0  0  0  0  0
    3.4010   -1.0830   -1.1364 C   0  0  0  0  0
    3.7203   -0.8876    0.2017 C   0  0  0  0  0
    4.2737    0.3371    0.6070 C   0  0  0  0  0
    4.4792    1.3489   -0.3454 C   0  0  0  0  0
    4.1427    1.1151   -1.6882 C   0  0  0  0  0
    5.0845    2.6689    0.0785 C   0  0  0  0  0
    4.0541    3.7669    0.4005 C   0  0  0  0  0
    3.2856    3.5017    1.7118 C   0  0  0  0  0
    2.0165    4.3398    1.7238 C   0  0  0  0  0
    2.1081    5.5639    1.8562 O   0  0  0  0  0
    0.7717    3.7269    1.5344 N   0  0  0  0  0
    0.6229    2.4035    0.9255 C   0  0  0  0  0
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    6.2829    7.8352   -1.5096 C   0  0  0  0  0
    5.5232    7.6817   -2.8199 C   0  0  0  0  0
    5.1878    6.2152   -3.0537 C   0  0  0  0  0
    4.4067    5.6247   -1.8828 C   0  0  0  0  0
    3.3727   -2.1007    0.8358 C   0  0  0  0  0
    2.8749   -3.0014   -0.0140 N   0  0  0  0  0
    2.9211   -2.3677   -1.1988 N   0  0  0  0  0
    3.0911    0.5993   -4.0989 H   0  0  0  0  0
    2.4521   -1.0014   -3.7142 H   0  0  0  0  0
    4.1867   -0.8025   -4.0566 H   0  0  0  0  0
    4.5462    0.4887    1.6480 H   0  0  0  0  0
    4.3331    1.8961   -2.4242 H   0  0  0  0  0
    5.7570    3.0038   -0.7236 H   0  0  0  0  0
    5.7437    2.5067    0.9424 H   0  0  0  0  0
    3.3178    3.8473   -0.4049 H   0  0  0  0  0
    3.8637    3.7777    2.6015 H   0  0  0  0  0
    3.0616    2.4483    1.8496 H   0  0  0  0  0
    1.3548    1.7118    1.3445 H   0  0  0  0  0
    0.8534    2.4993   -0.1405 H   0  0  0  0  0
   -0.8085    0.8187    0.6379 H   0  0  0  0  0
   -0.8591    1.5548    2.2208 H   0  0  0  0  0
   -1.9983    3.9162    2.4984 H   0  0  0  0  0
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   -0.2747    5.3961    2.2238 H   0  0  0  0  0
   -0.6105    4.3337   -1.2541 H   0  0  0  0  0
   -0.8582    4.1908   -3.6643 H   0  0  0  0  0
   -2.3825    2.5219   -4.6831 H   0  0  0  0  0
   -3.6969    1.0138   -3.2344 H   0  0  0  0  0
   -4.2882    0.3187   -1.0047 H   0  0  0  0  0
    6.1275    7.2818    0.5566 H   0  0  0  0  0
    4.6059    7.8282   -0.1442 H   0  0  0  0  0
    6.4812    8.8951   -1.3147 H   0  0  0  0  0
    7.2557    7.3352   -1.5944 H   0  0  0  0  0
    4.6013    8.2749   -2.7897 H   0  0  0  0  0
    6.1288    8.0640   -3.6491 H   0  0  0  0  0
    4.6113    6.1050   -3.9788 H   0  0  0  0  0
    6.1204    5.6515   -3.1867 H   0  0  0  0  0
    3.4030    6.0617   -1.8261 H   0  0  0  0  0
    4.2949    4.5532   -2.0633 H   0  0  0  0  0
    3.4648   -2.3603    1.8826 H   0  0  0  0  0
    2.6047   -2.8684   -2.0207 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  7  1  0  0  0
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  5  6  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2018512

>  <PubChem CID>
24756768

>  <Formula>
C30H35N5O4

>  <Molecular Weight>
529.641000

>  <IUPAC Name>
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC4(CC3)C5=CC=CC=C5NC(=O)O4)C(=O)N6CCCCC6)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC4(CC3)C5=CC=CC=C5NC(=O)O4)C(=O)N6CCCCC6)C=NN2

>  <InChI Std. ID>
InChI=1S/C30H35N5O4/c1-20-15-21(17-23-19-31-33-27(20)23)16-22(28(37)35-11-5-2-6-12-35)18-26(36)34-13-9-30(10-14-34)24-7-3-4-8-25(24)32-29(38)39-30/h3-4,7-8,15,17,19,22H,2,5-6,9-14,16,18H2,1H3,(H,31,33)(H,32,38)

>  <InChI Key>
AUTQAANXFXOHQX-UHFFFAOYSA-N

