10030705
  -OEChem-08092309022D

 77 82  0     1  0  0  0  0  0999 V2000
   11.7642    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -5.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8607    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -5.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565    5.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -4.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2774    2.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -2.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    4.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3802   -3.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9822    5.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442    6.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7774    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6303    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5555    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2886    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5556    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0725    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867   -3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3159    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6288    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2561    4.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4499    5.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361    5.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -2.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -3.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174    6.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1189   -5.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3957    3.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0123   -5.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7487   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -1.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069   -0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938   -2.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -2.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    0.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4804   -1.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406   -2.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523    2.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0551   -6.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2630   -6.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
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  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
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 10 20  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  6  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
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 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 35 63  1  0  0  0  0
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 36 65  1  0  0  0  0
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 39 70  1  0  0  0  0
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 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10030705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
916

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAABAgAAACBQAAAHgAAAAAADCzhmAYyxoMABACoAjVzVACCCAAkIgAAiAE+7MgNJjqE9JuGOarmxhmK6ce6/BvOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[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-11-oxo-6<I>a</I>,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6<I>a</I>,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS)-3-[5-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS)-3-[5-[[(6aS)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H36N4O6/c1-38-26-14-22-24(32-18-20-8-6-10-34(20)30(22)36)16-28(26)40-12-4-3-5-13-41-29-17-25-23(15-27(29)39-2)31(37)35-11-7-9-21(35)19-33-25/h14-21H,3-13H2,1-2H3/t20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMRUKTNVBSHJFI-SFTDATJTSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
560.26348488

> <PUBCHEM_MOLECULAR_FORMULA>
C31H36N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
560.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCCCCOC4=C(C=C5C(=C4)N=CC6CCCN6C5=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.26348488

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  42  6
12  43  6
23  25  8
23  27  8
24  26  8
24  28  8
25  29  8
26  30  8
27  33  8
28  34  8
29  31  8
30  32  8
31  33  8
32  34  8

$$$$
