
 CHEMBL328377

 65 70  0  0  0  0  0  0  0  0999 V2000
    3.6533    1.8097    5.8338 C   0  0  0  0  0
    4.8508    1.5130    6.5426 O   0  0  0  0  0
    6.0270    1.5000    5.8405 C   0  0  0  0  0
    7.2059    1.1410    6.5281 C   0  0  0  0  0
    8.4245    1.0433    5.8367 C   0  0  0  0  0
    8.4938    1.3448    4.4825 C   0  0  0  0  0
    7.3289    1.7086    3.8106 C   0  0  0  0  0
    6.1040    1.7933    4.4735 C   0  0  0  0  0
    7.4273    1.9580    2.3766 C   0  0  0  0  0
    6.4934    2.4297    1.6194 N   0  0  0  0  0
    7.0406    2.5174    0.3158 O   0  0  0  0  0
    8.4794    2.3920    0.4188 C   0  0  0  0  0
    8.7014    1.6219    1.7052 C   0  0  0  0  0
    9.8208    1.9946    2.6529 C   0  0  0  0  0
    9.7204    1.2346    3.8751 O   0  0  0  0  0
    9.0995    3.7985    0.2940 C   0  0  0  0  0
   10.5698    3.8569    0.4102 N   0  0  0  0  0
   11.2732    3.0385   -0.5993 C   0  0  0  0  0
   11.2559    3.6347   -2.0221 C   0  0  0  0  0
   11.8305    4.9943   -2.1051 N   0  0  0  0  0
   11.1379    5.8486   -1.1119 C   0  0  0  0  0
   11.0515    5.2568    0.3227 C   0  0  0  0  0
   13.2856    5.0110   -1.8746 C   0  0  0  0  0
   14.0531    4.1612   -2.8351 C   0  0  0  0  0
   14.8030    3.0860   -2.5267 C   0  0  0  0  0
   15.3484    2.5561   -3.7629 C   0  0  0  0  0
   16.1601    1.4556   -3.9693 C   0  0  0  0  0
   16.5523    1.1632   -5.2785 C   0  0  0  0  0
   16.1305    1.9682   -6.3508 C   0  0  0  0  0
   15.3051    3.0743   -6.1327 C   0  0  0  0  0
   14.9213    3.3528   -4.8323 C   0  0  0  0  0
   14.0438    4.4562   -4.3205 C   0  0  0  0  0
    7.3201    0.8090    7.8551 O   0  0  0  0  0
    6.4150    1.4357    8.7554 C   0  0  0  0  0
    2.8244    1.7634    6.5461 H   0  0  0  0  0
    3.4625    1.0669    5.0523 H   0  0  0  0  0
    3.6803    2.8237    5.4218 H   0  0  0  0  0
    9.3235    0.7448    6.3703 H   0  0  0  0  0
    5.2286    2.0673    3.8938 H   0  0  0  0  0
    8.7858    1.7798   -0.4355 H   0  0  0  0  0
    8.6861    0.5407    1.5160 H   0  0  0  0  0
    9.8254    3.0582    2.9226 H   0  0  0  0  0
   10.7923    1.7511    2.2117 H   0  0  0  0  0
    8.6588    4.4278    1.0797 H   0  0  0  0  0
    8.7557    4.2438   -0.6484 H   0  0  0  0  0
   10.8839    2.0161   -0.6258 H   0  0  0  0  0
   12.3112    2.9156   -0.2659 H   0  0  0  0  0
   11.7565    2.9479   -2.7136 H   0  0  0  0  0
   10.2206    3.6779   -2.3855 H   0  0  0  0  0
   11.6117    6.8373   -1.0702 H   0  0  0  0  0
   10.1195    6.0309   -1.4787 H   0  0  0  0  0
   12.0492    5.2900    0.7779 H   0  0  0  0  0
   10.4327    5.9118    0.9489 H   0  0  0  0  0
   13.5393    4.7192   -0.8486 H   0  0  0  0  0
   13.6483    6.0406   -1.9912 H   0  0  0  0  0
   14.9750    2.6590   -1.5520 H   0  0  0  0  0
   16.4858    0.8338   -3.1426 H   0  0  0  0  0
   17.1916    0.3048   -5.4706 H   0  0  0  0  0
   16.4498    1.7251   -7.3615 H   0  0  0  0  0
   14.9765    3.6939   -6.9602 H   0  0  0  0  0
   14.4805    5.4367   -4.5309 H   0  0  0  0  0
   13.0364    4.3781   -4.7396 H   0  0  0  0  0
    6.8618    1.3945    9.7537 H   0  0  0  0  0
    5.4726    0.8822    8.8008 H   0  0  0  0  0
    6.2531    2.4918    8.5136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328377

>  <PubChem CID>
44324859

>  <Formula>
C27H31N3O4

>  <Molecular Weight>
461.562000

>  <IUPAC Name>
3-[[4-(1H-inden-2-ylmethyl)piperazin-1-yl]methyl]-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CC5=CC6=CC=CC=C6C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CC5=CC6=CC=CC=C6C5)OC

>  <InChI Std. ID>
InChI=1S/C27H31N3O4/c1-31-24-13-21-23(14-25(24)32-2)33-17-22-26(34-28-27(21)22)16-30-9-7-29(8-10-30)15-18-11-19-5-3-4-6-20(19)12-18/h3-6,11,13-14,22,26H,7-10,12,15-17H2,1-2H3

>  <InChI Key>
AQDOXXILINNVJB-UHFFFAOYSA-N

