
 CHEMBL523715

 58 62  0  0  0  0  0  0  0  0999 V2000
    4.3236   -0.7340   -2.3684 C   0  0  0  0  0
    3.6432   -1.0047   -0.7414 S   0  0  0  0  0
    2.2318   -1.2908   -0.9077 O   0  0  0  0  0
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    2.7738    1.5564   -0.4168 C   0  0  0  0  0
    3.4699    2.9413   -0.2094 C   0  0  0  0  0
    2.8415    3.7247    0.9671 C   0  0  0  0  0
    1.4553    4.2688    0.6169 C   0  0  0  0  0
    1.4971    5.0410   -0.6240 N   0  0  0  0  0
    1.9947    4.2926   -1.7796 C   0  0  0  0  0
    3.4107    3.7860   -1.5014 C   0  0  0  0  0
    1.4545    6.4353   -0.5344 C   0  0  0  0  0
    1.4832    7.0216    0.5441 O   0  0  0  0  0
    1.3555    7.0700   -1.7497 N   0  0  0  0  0
    1.4274    8.4557   -1.9956 C   0  0  0  0  0
    1.2127    8.9231   -3.2783 C   0  0  0  0  0
    1.2856   10.2185   -3.6454 N   0  0  0  0  0
    1.5904   11.1020   -2.6741 C   0  0  0  0  0
    1.8146   10.7585   -1.3893 N   0  0  0  0  0
    1.7275    9.4408   -1.0786 C   0  0  0  0  0
    1.7112   12.5248   -3.0544 C   0  0  0  0  0
    2.0648   13.5139   -2.1169 C   0  0  0  0  0
    2.1961   14.8578   -2.4850 C   0  0  0  0  0
    1.9740   15.2457   -3.8031 C   0  0  0  0  0
    1.6179   14.2931   -4.7517 C   0  0  0  0  0
    1.4882   12.9511   -4.3797 C   0  0  0  0  0
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    5.9848    3.3576    0.3414 C   0  0  0  0  0
    7.2117    2.7765    0.6644 C   0  0  0  0  0
    7.3308    1.3853    0.7722 C   0  0  0  0  0
    6.2265    0.5591    0.5486 C   0  0  0  0  0
    5.0242    1.1429    0.1867 C   0  0  0  0  0
    5.3699   -0.4379   -2.2811 H   0  0  0  0  0
    3.7397    0.0281   -2.8860 H   0  0  0  0  0
    4.2580   -1.6779   -2.9152 H   0  0  0  0  0
    2.4721    1.4210   -1.4612 H   0  0  0  0  0
    1.8832    1.4403    0.2095 H   0  0  0  0  0
    2.7740    3.0940    1.8625 H   0  0  0  0  0
    3.4869    4.5724    1.2338 H   0  0  0  0  0
    0.7415    3.4510    0.4673 H   0  0  0  0  0
    1.0721    4.8744    1.4448 H   0  0  0  0  0
    2.0204    4.8953   -2.6891 H   0  0  0  0  0
    1.3033    3.4621   -1.9602 H   0  0  0  0  0
    3.7724    3.2084   -2.3616 H   0  0  0  0  0
    4.0773    4.6542   -1.4107 H   0  0  0  0  0
    1.0150    6.5052   -2.5111 H   0  0  0  0  0
    0.9771    8.2478   -4.0956 H   0  0  0  0  0
    1.9217    9.2251   -0.0331 H   0  0  0  0  0
    2.2466   13.2379   -1.0791 H   0  0  0  0  0
    2.4740   15.5979   -1.7391 H   0  0  0  0  0
    2.0785   16.2886   -4.0903 H   0  0  0  0  0
    1.4419   14.5881   -5.7829 H   0  0  0  0  0
    1.2102   12.2264   -5.1436 H   0  0  0  0  0
    5.8938    4.4389    0.2918 H   0  0  0  0  0
    8.0768    3.4079    0.8558 H   0  0  0  0  0
    8.2856    0.9448    1.0507 H   0  0  0  0  0
    6.3298   -0.5129    0.6772 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
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  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 13 14  2  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523715

>  <PubChem CID>
18004939

>  <Formula>
C24H25N5O3S

>  <Molecular Weight>
463.556000

>  <IUPAC Name>
1-methylsulfonyl-N-(2-phenylpyrimidin-5-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)NC3=CN=C(N=C3)C4=CC=CC=C4)C5=CC=CC=C51

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)NC3=CN=C(N=C3)C4=CC=CC=C4)C5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C24H25N5O3S/c1-33(31,32)29-17-24(20-9-5-6-10-21(20)29)11-13-28(14-12-24)23(30)27-19-15-25-22(26-16-19)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,27,30)

>  <InChI Key>
ALXNGTROPBEQEN-UHFFFAOYSA-N

