
 CHEMBL13675

 70 74  0  0  0  0  0  0  0  0999 V2000
    5.7615   -2.9763    1.1741 C   0  0  0  0  0
    4.3350   -2.7145    0.6838 C   0  0  0  0  0
    3.7511   -1.4947    1.4101 C   0  0  0  0  0
    4.3283   -2.4656   -0.8495 C   0  0  0  0  0
    3.9688   -1.4020   -1.3522 O   0  0  0  0  0
    4.7548   -3.5267   -1.6182 N   0  0  0  0  0
    4.7626   -3.4583   -3.0789 C   0  0  0  0  0
    5.8988   -2.5751   -3.6357 C   0  0  0  0  0
    7.2894   -2.9462   -3.2046 C   0  0  0  0  0
    7.9967   -2.3717   -2.1652 C   0  0  0  0  0
    9.2269   -2.9657   -2.0975 N   0  0  0  0  0
    9.3515   -3.9172   -3.0811 C   0  0  0  0  0
   10.4215   -4.7701   -3.3824 C   0  0  0  0  0
   10.2701   -5.6485   -4.4594 C   0  0  0  0  0
    9.1044   -5.6538   -5.2182 C   0  0  0  0  0
    8.0548   -4.7818   -4.9111 C   0  0  0  0  0
    8.1612   -3.9109   -3.8084 C   0  0  0  0  0
    4.7686   -4.8732   -3.7090 C   0  0  0  0  0
    5.0242   -5.8645   -3.0169 O   0  0  0  0  0
    4.5072   -4.9809   -5.0844 N   0  0  0  0  0
    4.6151   -6.3051   -5.6875 C   0  0  0  0  0
    4.9900   -6.2207   -7.1626 C   0  0  0  0  0
    4.0209   -5.3262   -7.9313 C   0  0  0  0  0
    3.9177   -3.9121   -7.3182 C   0  0  0  0  0
    3.6406   -4.0262   -5.7959 C   0  0  0  0  0
    2.8049   -3.1500   -8.0646 C   0  0  0  0  0
    2.7276   -1.6972   -7.6181 C   0  0  0  0  0
    4.0985   -1.0945   -7.5302 C   0  0  0  0  0
    4.2535    0.3009   -7.4807 C   0  0  0  0  0
    5.5256    0.8693   -7.4210 C   0  0  0  0  0
    6.6522    0.0504   -7.4122 C   0  0  0  0  0
    6.5059   -1.3364   -7.4547 C   0  0  0  0  0
    5.2340   -1.9091   -7.5021 C   0  0  0  0  0
    5.1983   -3.2770   -7.5318 O   0  0  0  0  0
    2.0537   -1.6192   -6.3646 O   0  0  0  0  0
    3.5039   -3.9046    0.9779 N   0  0  0  0  0
    6.1795   -3.8949    0.7471 H   0  0  0  0  0
    5.7974   -3.0728    2.2657 H   0  0  0  0  0
    6.4288   -2.1555    0.8878 H   0  0  0  0  0
    3.7235   -1.6442    2.4952 H   0  0  0  0  0
    2.7291   -1.2789    1.0752 H   0  0  0  0  0
    4.3510   -0.5977    1.2142 H   0  0  0  0  0
    4.8956   -4.4344   -1.1798 H   0  0  0  0  0
    3.8001   -3.0010   -3.3328 H   0  0  0  0  0
    5.7163   -1.5336   -3.3407 H   0  0  0  0  0
    5.8781   -2.5763   -4.7289 H   0  0  0  0  0
    7.7232   -1.5876   -1.4719 H   0  0  0  0  0
    9.9488   -2.7368   -1.4295 H   0  0  0  0  0
   11.3365   -4.7598   -2.8001 H   0  0  0  0  0
   11.0765   -6.3337   -4.7097 H   0  0  0  0  0
    9.0036   -6.3395   -6.0556 H   0  0  0  0  0
    7.1601   -4.7818   -5.5204 H   0  0  0  0  0
    3.6494   -6.8086   -5.5610 H   0  0  0  0  0
    5.3682   -6.9015   -5.1601 H   0  0  0  0  0
    4.9924   -7.2249   -7.6016 H   0  0  0  0  0
    6.0083   -5.8288   -7.2682 H   0  0  0  0  0
    4.3680   -5.2587   -8.9705 H   0  0  0  0  0
    3.0332   -5.8037   -7.9457 H   0  0  0  0  0
    3.7459   -3.0470   -5.3360 H   0  0  0  0  0
    2.6112   -4.3625   -5.6204 H   0  0  0  0  0
    1.8375   -3.6452   -7.9180 H   0  0  0  0  0
    3.0293   -3.1646   -9.1401 H   0  0  0  0  0
    2.1246   -1.1386   -8.3429 H   0  0  0  0  0
    3.3820    0.9526   -7.4986 H   0  0  0  0  0
    5.6393    1.9502   -7.3866 H   0  0  0  0  0
    7.6456    0.4896   -7.3700 H   0  0  0  0  0
    7.3874   -1.9729   -7.4391 H   0  0  0  0  0
    2.4610   -0.9031   -5.8446 H   0  0  0  0  0
    3.4428   -4.0286    1.9882 H   0  0  0  0  0
    2.5496   -3.7201    0.6639 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 34  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL13675

>  <PubChem CID>
44269035

>  <Formula>
C28H34N4O4

>  <Molecular Weight>
490.604000

>  <IUPAC Name>
2-amino-N-[(2R)-1-(4-hydroxyspiro[3,4-dihydrochromene-2,3'-piperidine]-1'-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)CC(C5=CC=CC=C5O4)O)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)CC(C5=CC=CC=C5O4)O)N

>  <InChI Std. ID>
InChI=1S/C28H34N4O4/c1-27(2,29)26(35)31-22(14-18-16-30-21-10-5-3-8-19(18)21)25(34)32-13-7-12-28(17-32)15-23(33)20-9-4-6-11-24(20)36-28/h3-6,8-11,16,22-23,30,33H,7,12-15,17,29H2,1-2H3,(H,31,35)/t22-,23?,28?/m1/s1

>  <InChI Key>
VUJQUKGTKIHKSW-ASNZNYLFSA-N

