huC242-SPDB-DC4
                    3D
 Schrodinger Suite 2023-1.
 92 98  0  0  1  0            999 V2000
   16.1021   11.6038   -1.9814 Cl  0  0  0  0  0  0
   -2.8672    0.3275    2.9147 S   0  0  0  0  0  0
   11.4789    3.5711   -1.6701 P   0  0  0  0  0  0
   12.8876    4.1445   -2.2652 O   0  0  0  0  0  0
   11.6370   10.0690    0.8274 O   0  0  0  0  0  0
   11.4149    2.0776   -2.3030 O   0  0  0  0  0  0
   11.8188    3.2888   -0.1083 O   0  0  0  0  0  0
   10.2729    4.4028   -1.9328 O   0  0  0  0  0  0
   -0.5922    2.3654    0.6032 O   0  0  0  0  0  0
    8.0674    1.2637    1.7892 O   0  0  0  0  0  0
   13.0865    8.7130   -0.3146 N   0  0  0  0  0  0
   11.6064    6.8017    1.6129 N   0  0  0  0  0  0
    7.2691    3.3796    1.3869 N   0  0  0  0  0  0
    5.4933    0.2064    1.3153 N   0  0  0  0  0  0
    0.0480    0.1823    0.2909 N   0  0  0  0  0  0
   15.3256    9.1312   -1.0491 C   0  0  2  0  0  0
   14.8964    7.7054   -1.3016 C   0  0  0  0  0  0
   14.1555    9.7154   -0.2559 C   0  0  0  0  0  0
   13.5694    7.5286   -0.9178 C   0  0  0  0  0  0
   15.6178    6.6322   -1.8942 C   0  0  0  0  0  0
   15.6210    9.9233   -2.3412 C   0  0  0  0  0  0
   12.8853    6.3700   -1.2940 C   0  0  0  0  0  0
   14.9327    5.4126   -2.1942 C   0  0  0  0  0  0
   11.9700    8.9476    0.4370 C   0  0  0  0  0  0
   13.5448    5.3004   -1.9053 C   0  0  0  0  0  0
   16.9984    6.7389   -2.2114 C   0  0  0  0  0  0
   11.1549    7.8290    0.8156 C   0  0  0  0  0  0
   15.6599    4.3494   -2.7953 C   0  0  0  0  0  0
   17.6769    5.6749   -2.7971 C   0  0  0  0  0  0
   17.0131    4.4896   -3.0864 C   0  0  0  0  0  0
    9.8789    7.5088    0.3832 C   0  0  0  0  0  0
    9.5347    6.2367    0.9478 C   0  0  0  0  0  0
   10.6462    5.8202    1.7358 C   0  0  0  0  0  0
    8.4131    5.3981    0.8655 C   0  0  0  0  0  0
   10.6501    4.6165    2.4446 C   0  0  0  0  0  0
    8.4202    4.1733    1.5374 C   0  0  0  0  0  0
    9.5198    3.8080    2.3282 C   0  0  0  0  0  0
   -2.3076    0.7862    0.0937 C   0  0  0  0  0  0
    5.8136    1.5460    1.2675 C   0  0  0  0  0  0
    3.5824    1.2839    0.8362 C   0  0  0  0  0  0
   -0.8516    1.1890    0.3488 C   0  0  0  0  0  0
    4.1544    0.0007    1.0573 C   0  0  0  0  0  0
    7.1494    2.0381    1.5103 C   0  0  0  0  0  0
    1.4356    0.2081    0.5243 C   0  0  0  0  0  0
    4.6431    2.2373    0.9686 C   0  0  0  0  0  0
    2.2106    1.3787    0.5587 C   0  0  0  0  0  0
    3.3984   -1.1725    1.0000 C   0  0  0  0  0  0
    2.0377   -1.0354    0.7275 C   0  0  0  0  0  0
   -1.1927   -0.5536    3.6902 S   0  0  0  0  0  0
   -0.0009    0.7954    3.9130 C   0  0  0  0  0  0
    1.4139    0.3251    4.2814 C   0  0  0  0  0  0
    2.4202    1.4916    4.4024 C   0  0  0  0  0  0
    3.8792    1.0562    4.6109 C   0  0  0  0  0  0
    4.7787    2.0324    4.7507 N   0  0  0  0  0  0
    4.2051   -0.1295    4.6379 O   0  0  0  0  0  0
   -2.9228   -0.1538    1.1562 C   0  0  0  0  0  0
   10.6151    1.8718   -2.8239 H   0  0  0  0  0  0
   11.1386    3.5750    0.5318 H   0  0  0  0  0  0
   12.5278    6.8100    2.0261 H   0  0  0  0  0  0
    6.4449    3.8796    1.0875 H   0  0  0  0  0  0
    6.1872   -0.4980    1.5212 H   0  0  0  0  0  0
   -0.3281   -0.7405    0.1300 H   0  0  0  0  0  0
   16.2218    9.1302   -0.4266 H   0  0  0  0  0  0
   13.8194   10.6868   -0.6225 H   0  0  0  0  0  0
   14.4799    9.8175    0.7815 H   0  0  0  0  0  0
   14.7488    9.9576   -2.9955 H   0  0  0  0  0  0
   16.4335    9.4743   -2.9116 H   0  0  0  0  0  0
   11.8286    6.2797   -1.1145 H   0  0  0  0  0  0
   17.5333    7.6495   -1.9861 H   0  0  0  0  0  0
   15.1580    3.4220   -3.0312 H   0  0  0  0  0  0
   18.7277    5.7701   -3.0279 H   0  0  0  0  0  0
   17.5516    3.6715   -3.5420 H   0  0  0  0  0  0
    9.2790    8.1149   -0.2803 H   0  0  0  0  0  0
    7.5629    5.6912    0.2661 H   0  0  0  0  0  0
   11.4917    4.3116    3.0493 H   0  0  0  0  0  0
    9.5182    2.8822    2.8826 H   0  0  0  0  0  0
   -2.9158    1.6901    0.0293 H   0  0  0  0  0  0
   -2.3718    0.3217   -0.8913 H   0  0  0  0  0  0
    4.5607    3.3092    0.8647 H   0  0  0  0  0  0
    1.7828    2.3516    0.3803 H   0  0  0  0  0  0
    3.8375   -2.1450    1.1676 H   0  0  0  0  0  0
    1.4355   -1.9327    0.6929 H   0  0  0  0  0  0
    0.0346    1.3838    2.9997 H   0  0  0  0  0  0
   -0.3856    1.4589    4.6879 H   0  0  0  0  0  0
    1.3746   -0.2283    5.2210 H   0  0  0  0  0  0
    1.7517   -0.3815    3.5220 H   0  0  0  0  0  0
    2.3842    2.0962    3.4951 H   0  0  0  0  0  0
    2.1282    2.1408    5.2292 H   0  0  0  0  0  0
    4.4955    3.0005    4.7131 H   0  0  0  0  0  0
    5.7528    1.8044    4.8870 H   0  0  0  0  0  0
   -2.4675   -1.1415    1.0729 H   0  0  0  0  0  0
   -3.9740   -0.3046    0.9093 H   0  0  0  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
67

> <s_m_entry_name>
Structure48

> <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>
5

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.555416

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
huC242-SPDB-DC4-1

> <s_m_job_name>
ligprep_2

$$$$
