
 CHEMBL524153

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.9620    2.5706   -1.3015 C   0  0  0  0  0
   -0.0429    1.4250   -1.3809 C   0  0  0  0  0
    0.3185    0.1569   -0.7467 N   0  0  0  0  0
    1.4529   -0.4843   -1.4250 C   0  0  0  0  0
    2.8935    0.0063   -1.1297 C   0  0  0  0  0
    3.1627    1.4542   -1.0202 N   0  0  0  0  0
    2.3336    2.2757   -1.9095 C   0  0  0  0  0
    4.5958    1.7409   -1.2462 C   0  0  0  0  0
    5.6136    1.0466   -0.3158 C   0  0  0  0  0
    5.4365    1.4573    1.1448 C   0  0  0  0  0
    6.3932    0.7940    1.9838 O   0  0  0  0  0
    7.6513    0.8192    1.4447 C   0  0  0  0  0
    8.7063    0.4995    2.2975 C   0  0  0  0  0
   10.0190    0.5234    1.8217 C   0  0  0  0  0
   10.2744    0.8626    0.4920 C   0  0  0  0  0
    9.2165    1.1699   -0.3647 C   0  0  0  0  0
    7.9057    1.1352    0.1092 C   0  0  0  0  0
    6.9204    1.4350   -0.7917 O   0  0  0  0  0
    0.4742    0.2687    0.7119 C   0  0  0  0  0
    0.4976   -1.1012    1.4132 C   0  0  0  0  0
    0.5044   -0.9832    2.8605 N   0  0  0  0  0
    1.6827   -0.8920    3.5815 C   0  0  0  0  0
    2.7861   -0.8836    3.0538 O   0  0  0  0  0
    1.5185   -0.8287    5.0566 C   0  0  0  0  0
    2.3955   -0.1244    5.8774 C   0  0  0  0  0
    2.2051   -0.0040    7.2225 N   0  0  0  0  0
    1.1734   -0.6710    7.7766 C   0  0  0  0  0
    0.2937   -1.4515    7.0521 C   0  0  0  0  0
    0.4677   -1.5266    5.6734 C   0  0  0  0  0
    3.4683    0.5482    5.3115 O   0  0  0  0  0
    4.6085    0.7176    6.0687 C   0  0  0  0  0
    5.3240    1.8983    5.8592 C   0  0  0  0  0
    6.4966    2.1475    6.5769 C   0  0  0  0  0
    6.9641    1.2097    7.4981 C   0  0  0  0  0
    6.2734    0.0138    7.6844 C   0  0  0  0  0
    5.1076   -0.2401    6.9581 C   0  0  0  0  0
    0.5304    3.4232   -1.8425 H   0  0  0  0  0
    1.0741    2.9079   -0.2632 H   0  0  0  0  0
   -0.2772    1.2365   -2.4375 H   0  0  0  0  0
   -0.9926    1.7709   -0.9518 H   0  0  0  0  0
    1.4196   -1.5595   -1.2063 H   0  0  0  0  0
    1.2884   -0.4353   -2.5103 H   0  0  0  0  0
    3.2079   -0.4542   -0.1844 H   0  0  0  0  0
    3.5270   -0.4320   -1.9129 H   0  0  0  0  0
    2.8083    3.2567   -2.0457 H   0  0  0  0  0
    2.2502    1.8407   -2.9133 H   0  0  0  0  0
    4.7621    2.8229   -1.1447 H   0  0  0  0  0
    4.8604    1.5083   -2.2877 H   0  0  0  0  0
    5.5476   -0.0441   -0.4206 H   0  0  0  0  0
    4.4423    1.1853    1.5126 H   0  0  0  0  0
    5.5617    2.5394    1.2774 H   0  0  0  0  0
    8.5035    0.2427    3.3340 H   0  0  0  0  0
   10.8413    0.2808    2.4894 H   0  0  0  0  0
   11.2960    0.8839    0.1218 H   0  0  0  0  0
    9.4116    1.4261   -1.4020 H   0  0  0  0  0
   -0.3875    0.8184    1.1147 H   0  0  0  0  0
    1.3584    0.8493    0.9964 H   0  0  0  0  0
    1.3725   -1.6848    1.1089 H   0  0  0  0  0
   -0.3992   -1.6738    1.1521 H   0  0  0  0  0
   -0.3816   -0.8138    3.3168 H   0  0  0  0  0
    1.0795   -0.5658    8.8538 H   0  0  0  0  0
   -0.5064   -1.9899    7.5479 H   0  0  0  0  0
   -0.2034   -2.1548    5.0935 H   0  0  0  0  0
    4.9658    2.6277    5.1383 H   0  0  0  0  0
    7.0437    3.0721    6.4176 H   0  0  0  0  0
    7.8702    1.4075    8.0649 H   0  0  0  0  0
    6.6388   -0.7229    8.3943 H   0  0  0  0  0
    4.5905   -1.1833    7.1063 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL524153

>  <PubChem CID>
25110718

>  <Formula>
C28H32N4O4

>  <Molecular Weight>
488.588000

>  <IUPAC Name>
N-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-2-phenoxypyridine-3-carboxamide

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN(C1)CC2COC3=CC=CC=C3O2)CCNC(=O)C4=C(N=CC=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN(C1)C[C@H]2COC3=CC=CC=C3O2)CCNC(=O)C4=C(N=CC=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m0/s1

>  <InChI Key>
RNPCOHCWKNMBRI-QHCPKHFHSA-N

