B4-SPP-DC44
                    3D
 Schrodinger Suite 2023-1.
104110  0  0  1  0            999 V2000
   -7.8845   19.0157   -7.3315 Cl  0  0  0  0  0  0
    2.4103   -2.3703   -1.0463 S   0  0  0  0  0  0
   -2.4047   14.3631   -7.0879 P   0  0  0  0  0  0
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   -8.4200   15.2499   -3.9995 O   0  0  0  0  0  0
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   -2.3453   13.6938   -5.7601 O   0  0  0  0  0  0
   -0.0027    1.9474    0.7922 O   0  0  0  0  0  0
   -1.5280    9.6630   -0.8089 O   0  0  0  0  0  0
   -6.7807   16.6769   -4.6785 N   0  0  0  0  0  0
   -5.0088   14.6981   -3.3388 N   0  0  0  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
71

> <s_m_entry_name>
Structure59

> <PUBCHEM_COMPOUND_CID>
56949632

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_2

> <s_m_Source_File>
ligprep_2-out.maegz

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/B3kQyxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[[5-[(4-mercapto-4-methyl-1-oxopentyl)amino]-1H-indol-2-yl]-oxomethyl]amino]-1H-indol-2-yl]-oxomethyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1<I>H</I>-indole-2-carbonyl]amino]-1<I>H</I>-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indol-2-yl]carbonylamino]-1H-indol-2-yl]carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-mercapto-4-methyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZINJYGJHAXFIKG-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
759.1683343

> <PUBCHEM_MOLECULAR_FORMULA>
C37H35ClN5O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
760.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
759.1683343

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
12  27  8
12  33  8
14  43  8
14  46  8
16  21  5
17  19  8
17  20  8
19  22  8
20  23  8
20  26  8
22  25  8
23  25  8
23  28  8
26  29  8
27  31  8
28  30  8
29  30  8
31  32  8
32  33  8
32  34  8
33  35  8
34  36  8
35  39  8
36  39  8
43  49  8
44  46  8
44  49  8
44  50  8
46  51  8
48  50  8
48  52  8
51  52  8

> <s_m_source_file>
ligprep_2.maegz

> <i_m_source_file_index>
9

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
59.018038

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
B4-SPP-DC44-1

> <s_m_job_name>
ligprep_2

$$$$
