B4-SPP-DC44
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
71

>  <s_m_entry_name>  (1) 
Structure59

>  <PUBCHEM_COMPOUND_CID>  (1) 
56949632

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
52

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
1

>  <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) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

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

>  <s_m_Source_File>  (1) 
ligprep_2-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1390

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
10

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/B3kQyxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[(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>  (1) 
[(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) 
[(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>  (1) 
[(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>  (1) 
[(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>  (1) 
[(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>  (1) 
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>  (1) 
ZINJYGJHAXFIKG-JOCHJYFZSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
5.1

>  <PUBCHEM_EXACT_MASS>  (1) 
759.1683343

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C37H35ClN5O7PS

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
760.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
178

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
759.1683343

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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
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26  29  8
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31  32  8
32  33  8
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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>  (1) 
ligprep_2.maegz

>  <i_m_source_file_index>  (1) 
9

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
59.018038

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
B4-SPP-DC44-1

>  <s_m_job_name>  (1) 
ligprep_2

$$$$
