45257190
  -OEChem-08092309022D

 93100  0     1  0  0  0  0  0999 V2000
   14.9125    2.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0090   -2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075   -0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068   -6.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7125    7.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6047    2.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -5.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4256    0.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251   -3.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -6.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5603    2.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7016   -4.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1304    2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5335    3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -6.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9256    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251   -3.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -6.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8282    4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7038    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261   -5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4368    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486   -4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7038    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -6.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1480    5.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8031    4.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2207   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7081   -5.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4642   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763   -6.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -6.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0979    5.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -6.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4177    6.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8358   -3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0545   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6874    7.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0128   -6.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9751   -1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4352   -2.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2620   -3.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -6.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2005    0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3536   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  2  0  0  0  0
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 51 82  1  0  0  0  0
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 52 86  1  0  0  0  0
 52 87  1  0  0  0  0
 53 88  1  0  0  0  0
 53 89  1  0  0  0  0
 53 90  1  0  0  0  0
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 54 92  1  0  0  0  0
 54 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAQIAAAAwYMGABAgAAACBVAAAHgAQAAAADCzhmAYyxoNABACoAjV3VACCCAAkIgAIiAE+7MgNJjqE9ZuGOarn1hmK6ce63LPOKEABAgACQABQgAIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[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-(4-methoxyphenyl)-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H39N5O7/c1-50-32-11-7-26(8-12-32)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-4-13-53-39-19-35-33(17-37(39)51-2)41(48)46-23-27(15-30(46)21-44-35)25-5-9-29(43)10-6-25/h5-12,17-24,30-31H,4,13-16,43H2,1-3H3/t30-,31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMRPLUKQNWNZAV-CONSDPRKSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
725.28494860

> <PUBCHEM_MOLECULAR_FORMULA>
C42H39N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
725.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
725.28494860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  55  6
14  56  6
25  35  8
25  36  8
26  33  8
26  34  8
27  29  8
27  31  8
28  30  8
28  32  8
29  37  8
30  38  8
31  41  8
32  42  8
33  43  8
34  44  8
35  45  8
36  46  8
37  39  8
38  40  8
39  41  8
40  42  8
43  47  8
44  47  8
45  48  8
46  48  8

$$$$
