24816800
  -OEChem-05102404392D

 59 61  0     1  0  0  0  0  0999 V2000
   10.4840    2.7101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.8480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5704    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    4.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    2.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    3.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -4.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -5.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -4.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -3.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -3.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8262    1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    5.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9675    4.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24816800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAAABAAAAHgBEAAABrlzhmAYyCIMQBACoAyDyGAACAAAgAAQIiAE4ALgIILKAkRCMIAAkhgCIihf+2OKPAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-tert-butyl O4-methyl 4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]piperidine-1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-tert-butyl O4-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]piperidine-1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-25,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
TUPORYHUHGZTIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
480.12598

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29BrN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
481.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.12598

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  12  3
20  26  8
20  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$