huC242-SMCC-DC4
                    3D
 Schrodinger Suite 2023-1.
111119  0  0  1  0            999 V2000
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   -3.3859   -1.2663   -2.3267 S   0  0  0  0  0  0
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   13.4965   -3.1992    5.2713 O   0  0  0  0  0  0
   13.7433   -6.2388   -0.7126 O   0  0  0  0  0  0
   11.3487   -2.6849    6.5328 O   0  0  0  0  0  0
   11.3504   -2.6431    3.9907 O   0  0  0  0  0  0
   11.5279   -4.9580    5.2422 O   0  0  0  0  0  0
    6.2634   -3.5265    0.8453 O   0  0  0  0  0  0
   -1.0827    1.6594   -1.9644 O   0  0  0  0  0  0
   14.8889   -5.1607    0.9340 N   0  0  0  0  0  0
   12.6871   -3.1791    0.6479 N   0  0  0  0  0  0
    7.3919   -1.5890    0.3570 N   0  0  0  0  0  0
    4.9257   -0.3743   -0.2645 N   0  0  0  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
69

> <s_m_entry_name>
Structure55

> <PUBCHEM_COMPOUND_CID>
56949756

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <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>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/F3kSwxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(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>
[(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<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>
[(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>
[(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>
[(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>
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>
PWGCKOQNKYABMN-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
717.1213841

> <PUBCHEM_MOLECULAR_FORMULA>
C34H29ClN5O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
718.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
717.1213841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
12  27  8
12  33  8
14  38  8
14  41  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  37  8
36  37  8
38  42  8
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>
ligprep_2.maegz

> <i_m_source_file_index>
7

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
69.743108

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
huC242-SMCC-DC4-1

> <s_m_job_name>
ligprep_2

$$$$
