71142594
  -OEChem-04252408362D

 68 73  0     1  0  0  0  0  0999 V2000
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    7.8242    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0152   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4690   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9777    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4237    1.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  1  0  0  0
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 19 23  1  0  0  0  0
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 21 47  1  0  0  0  0
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 24 48  1  0  0  0  0
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 36 38  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71142594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIECAAAAAFix9AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgZZvbC8Z+2cAhm5hHO+QewwPAOwEABAAACAACAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-10,19-diethyl-7-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-19-yl] p-tolylmethyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(19S)-10,19-diethyl-7-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-19-yl] (4-methylphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-10,19-diethyl-7-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-19-yl] (4-methylphenyl)methyl carbonate

> <PUBCHEM_IUPAC_NAME>
[(19S)-10,19-diethyl-7-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-19-yl] (4-methylphenyl)methyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-10,19-diethyl-7-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-19-yl] (4-methylphenyl)methyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(19S)-10,19-diethyl-7-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-19-yl] (4-methylbenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H28N2O7/c1-4-20-21-12-19(34)10-11-25(21)32-27-22(20)14-33-26(27)13-24-23(28(33)35)16-38-29(36)31(24,5-2)40-30(37)39-15-18-8-6-17(3)7-9-18/h6-13,34H,4-5,14-16H2,1-3H3/t31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGZMJSMRSFPASD-HKBQPEDESA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
540.18965124

> <PUBCHEM_MOLECULAR_FORMULA>
C31H28N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
540.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC5=CC=C(C=C5)C)C2=NC6=C1C=C(C=C6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)C)C2=NC6=C1C=C(C=C6)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.18965124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  15  8
11  17  8
12  17  8
14  16  8
14  19  8
15  18  8
19  23  8
10  2  5
23  25  8
23  27  8
25  29  8
27  30  8
29  32  8
30  32  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
8  12  8
8  18  8
9  16  8
9  25  8

$$$$