SGD-1882
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
143

>  <s_m_entry_name>  (1) 
SGD-1882.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
45257190

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1470

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
11

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/uAAAAAAAAAAAAAAAAAAAAQIAAAAwYMGABAgAAACBVAAAHgAQAAAADCzhmAYyxoNABACoAjV3VACCCAAkIgAIiAE+7MgNJjqE9ZuGOarn1hmK6ce63LPOKEABAgACQABQgAIEAASAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
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>  (1) 
OMRPLUKQNWNZAV-CONSDPRKSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
3.9

>  <PUBCHEM_EXACT_MASS>  (1) 
725.2849486

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C42H39N5O7

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
725.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
138

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
725.2849486

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
25

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
13  55  6
14  56  6
25  35  8
25  36  8
26  33  8
26  34  8
27  29  8
27  31  8
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46  48  8

>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_3

>  <s_m_Source_File>  (1) 
ligprep_3-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
0.999202477349042

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
116.302217

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
SGD-1882-1

>  <s_m_job_name>  (1) 
ligprep_3

>  <s_m_source_file>  (1) 
ligprep_3.maegz

>  <i_m_source_file_index>  (1) 
2

>  <i_f3d_flags>  (1) 
0

$$$$
