SGD-1882
                    3D
 Schrodinger Suite 2023-1.
 93100  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
143

> <s_m_entry_name>
SGD-1882.1

> <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>
725.2849486

> <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>
725.2849486

> <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

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

> <s_m_Source_File>
ligprep_3-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.999202477349042

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
116.302217

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
SGD-1882-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
2

> <i_f3d_flags>
0

$$$$
