90132565
  -OEChem-08092309032D

 79 84  0     1  0  0  0  0  0999 V2000
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    9.3161   -3.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392    4.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -6.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3342    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -5.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4314    4.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -4.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2523    2.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -2.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3870    4.2421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
90132565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAQIAAAAwYAAABAgAAACBQAAAHgAAAAAADCzhmAYyxoMABACoAjV3VACCCAAkIgAAiAE+7MgNJjqE9ZuGOarmxhmK6ce6/BvOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>S</I>)-3-[5-[[(6<I>a</I><I>S</I>)-2-methoxy-8-methyl-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS)-3-[5-[[(6aS)-11-keto-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H36N4O6/c1-20-10-22-16-34-26-14-30(28(40-3)12-24(26)32(38)36(22)18-20)42-8-6-5-7-9-43-31-15-27-25(13-29(31)41-4)33(39)37-19-21(2)11-23(37)17-35-27/h12-19,22-23H,5-11H2,1-4H3/t22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YMTZZJOPSATRTO-GOTSBHOMSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
584.26348488

> <PUBCHEM_MOLECULAR_FORMULA>
C33H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
584.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N=CC6CC(=CN6C5=O)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=CN6C5=O)C)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.26348488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  44  6
12  45  6
23  27  8
23  29  8
24  28  8
24  30  8
27  31  8
28  32  8
29  38  8
30  39  8
31  34  8
32  35  8
34  38  8
35  39  8

$$$$
