B4-SMCC-DC4
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
72

>  <s_m_entry_name>  (1) 
Structure60

>  <PUBCHEM_COMPOUND_CID>  (1) 
56949756

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
49

>  <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) 
1300

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
9

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADceB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/F3kSwxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[(1S)-1-(chloromethyl)-3-[5-[[5-(3-sulfanylpropanoylamino)-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-[(3-mercapto-1-oxopropyl)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-(3-sulfanylpropanoylamino)-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-(3-sulfanylpropanoylamino)-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-(3-sulfanylpropanoylamino)-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-(3-mercaptopropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl] dihydrogen phosphate

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C34H29ClN5O7PS/c35-16-20-17-40(29-15-30(47-48(44,45)46)23-3-1-2-4-24(23)32(20)29)34(43)28-14-19-12-22(6-8-26(19)39-28)37-33(42)27-13-18-11-21(5-7-25(18)38-27)36-31(41)9-10-49/h1-8,11-15,20,38-39,49H,9-10,16-17H2,(H,36,41)(H,37,42)(H2,44,45,46)/t20-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
PWGCKOQNKYABMN-HXUWFJFHSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
4.1

>  <PUBCHEM_EXACT_MASS>  (1) 
717.1213841

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C34H29ClN5O7PS

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
718.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)OP(=O)(O)O)CCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)OP(=O)(O)O)CCl

>  <PUBCHEM_CACTVS_TPSA>  (1) 
178

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
717.1213841

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
12  27  8
12  33  8
14  38  8
14  41  8
16  21  5
17  19  8
17  20  8
19  22  8
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31  32  8
32  33  8
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36  37  8
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40  41  8
40  42  8
40  43  8
41  44  8
43  45  8
44  46  8
45  46  8

>  <s_m_source_file>  (1) 
ligprep_2.maegz

>  <i_m_source_file_index>  (1) 
10

>  <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) 
69.743108

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
B4-SMCC-DC4-1

>  <s_m_job_name>  (1) 
ligprep_2

$$$$
