393111
  -OEChem-08092309012D

 73 78  0     1  0  0  0  0  0999 V2000
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    5.4786   -5.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3161   -3.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8603   -5.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5777   -4.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9786   -2.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
393111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAABAgAAACBQAAAHgAAAAAADCzhmAYyxoMABACoAjVzVACCCAAkIgAAiAE+7MgNJjqE9ZuGOarnxhmK6ce63BPOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>S</I>)-3-[3-[[(6<I>a</I><I>S</I>)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6<I>a</I><I>H</I>-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6<I>a</I><I>H</I>-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxidanylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS)-3-[3-[[(6aS)-11-keto-2-methoxy-8-methylene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWZVMMQNDHPRQD-SFTDATJTSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
556.23218475

> <PUBCHEM_MOLECULAR_FORMULA>
C31H32N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
556.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)CC3C=N2)OCCCOC4=C(C=C5C(=C4)N=CC6CC(=C)CN6C5=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.23218475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  42  6
12  43  6
23  25  8
23  29  8
24  26  8
24  30  8
25  31  8
26  32  8
29  35  8
30  36  8
31  33  8
32  34  8
33  35  8
34  36  8

$$$$
