73453
  -OEChem-09202102392D

 80 86  0     1  0  0  0  0  0999 V2000
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    2.3641    3.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    2.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    4.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -0.8618    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8657   -5.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    3.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3590    3.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9386    3.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0030    4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5284    4.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0362    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    4.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2096   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616   -1.9033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
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 15  8  1  6  0  0  0
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  8 52  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 78  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 42  1  1  0  0  0
 13 18  1  0  0  0  0
 13 20  1  6  0  0  0
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 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
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 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
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 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
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 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 66  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 28 67  1  1  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 35  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 35 37  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 40  2  0  0  0  0
 38 76  1  0  0  0  0
 39 41  2  0  0  0  0
 39 77  1  0  0  0  0
 40 41  1  0  0  0  0
 40 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLFgAA8YIEAAAAAAFjB8AAAHgAQCAAADSzBngQ+yPPJlgCoAzV3VAKCgCAxAiAI2aH4ZJkaYPrA0bWfYAhklgDcyAeQkMIOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,7<I>S</I>)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-4-yl]-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_NAME>
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R)-7-methyl-N-[(1S,2S,4R,7S)-2-oxidanyl-5,8-bis(oxidanylidene)-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4,7-diisopropyl-5,8-diketo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJYGDMFEEDNVBF-OGGGUQDZSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
561.29511936

> <PUBCHEM_MOLECULAR_FORMULA>
C31H39N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
561.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.29511936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  37  8
10  38  8
11  42  5
13  20  6
12  2  6
26  27  5
28  67  5
33  35  8
33  39  8
34  35  8
34  38  8
35  37  8
37  40  8
39  41  8
40  41  8
15  8  6

$$$$
