60838
  -OEChem-08092309012D

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    6.6205    7.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    6.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    6.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905    7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -5.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -3.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    2.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5406    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    5.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5293    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0045    5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6903    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
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 26  4  1  1  0  0  0
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 24 64  1  0  0  0  0
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 34 69  1  0  0  0  0
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 37 71  1  0  0  0  0
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 38 41  1  0  0  0  0
 39 72  1  0  0  0  0
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 43 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8WLECAAAAAFix8AAAHgAACAAADGzhngYyzvMIFgCoAyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-(1-piperidyl)piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-piperidinyl)-1-piperidinecarboxylic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-piperidinopiperidine-1-carboxylic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UWKQSNNFCGGAFS-XIFFEERXSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
586.27913494

> <PUBCHEM_MOLECULAR_FORMULA>
C33H38N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
586.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.27913494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  27  8
10  35  8
22  30  8
23  27  8
23  29  8
25  28  8
25  30  8
28  31  8
29  32  8
32  35  8
32  39  8
35  40  8
38  39  8
38  41  8
26  4  5
40  41  8
9  22  8
9  31  8

$$$$
