135397685
  -OEChem-08092309032D

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    7.1973   -1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    1.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   -3.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    5.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -6.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    5.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -3.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    6.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402   -5.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1790   -7.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0306    4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8704    8.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7524    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
135397685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8eMGCBAgAAACxVAAAHgAAAAAADCzhmAYyxoMABACoAjVzVACCCAAkIgAIiAE+7MgNJjqE9ZuGOarnxhmK6ce63JPOoEABAgASQABAgAIEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR)-3-[3-[[(6aR)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR)-3-[3-[[(6aR)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>)-3-[3-[[(6<I>a</I><I>R</I>)-2-methoxy-14-oxo-7,12-dihydro-6<I>a</I><I>H</I>-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6<I>a</I><I>H</I>-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_NAME>
(6aR)-3-[3-[[(6aR)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR)-3-[3-[[(6aR)-2-methoxy-14-oxidanylidene-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR)-3-[3-[[(6aR)-14-keto-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H36N4O6/c1-46-34-16-30-32(40-20-28-14-24-8-3-5-10-26(24)22-42(28)38(30)44)18-36(34)48-12-7-13-49-37-19-33-31(17-35(37)47-2)39(45)43-23-27-11-6-4-9-25(27)15-29(43)21-41-33/h3-6,8-11,16-21,28-29H,7,12-15,22-23H2,1-2H3/t28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULIORDBSGQEFLN-FQLXRVMXSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
656.26348488

> <PUBCHEM_MOLECULAR_FORMULA>
C39H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
656.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CC4=CC=CC=C4CC3C=N2)OCCCOC5=C(C=C6C(=C5)N=CC7CC8=CC=CC=C8CN7C6=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CC4=CC=CC=C4C[C@@H]3C=N2)OCCCOC5=C(C=C6C(=C5)N=C[C@H]7CC8=CC=CC=C8CN7C6=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
656.26348488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <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  50  5
12  51  5
17  19  8
17  25  8
18  20  8
18  26  8
19  29  8
20  30  8
25  33  8
26  34  8
27  31  8
27  37  8
28  32  8
28  38  8
29  35  8
30  36  8
31  39  8
32  40  8
33  35  8
34  36  8
37  43  8
38  44  8
39  41  8
40  42  8
41  43  8
42  44  8

$$$$
