SN38
                    3D
 Schrodinger Suite 2023-1.
 49 53  0  0  1  0            999 V2000
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   -2.0397   -3.8327    2.1948 O   0  0  0  0  0  0
   -0.5559   -0.0011   -2.4730 O   0  0  0  0  0  0
   -2.1266    1.8315   10.8663 O   0  0  0  0  0  0
   -1.6416   -1.9722    3.4527 N   0  0  0  0  0  0
   -1.0586    0.8866    5.5092 N   0  0  0  0  0  0
   -1.1729   -0.6837    3.5542 C   0  0  0  0  0  0
   -0.6077   -0.6627    1.2057 C   0  0  0  0  0  0
   -0.0168    0.0158   -0.0371 C   0  0  2  0  0  0
   -2.1543   -2.5170    4.7068 C   0  0  0  0  0  0
   -1.9472   -1.3601    5.6472 C   0  0  0  0  0  0
   -1.3730   -0.3081    4.9583 C   0  0  0  0  0  0
   -1.0566   -1.9470    1.1239 C   0  0  0  0  0  0
   -0.6625   -0.0034    2.5102 C   0  0  0  0  0  0
   -1.6209   -2.6756    2.2745 C   0  0  0  0  0  0
   -2.2369   -1.2128    7.0068 C   0  0  0  0  0  0
    1.5432   -0.0113    0.0116 C   0  0  0  0  0  0
   -0.9786   -2.6926   -0.2102 C   0  0  0  0  0  0
   -0.5168   -0.5749   -1.3842 C   0  0  0  0  0  0
   -1.9317    0.0416    7.6374 C   0  0  0  0  0  0
   -2.8785   -2.3466    7.8056 C   0  0  0  0  0  0
   -1.3341    1.0664    6.8310 C   0  0  0  0  0  0
    2.2128   -1.4009    0.0027 C   0  0  0  0  0  0
   -2.1880    0.3305    9.0084 C   0  0  0  0  0  0
   -4.3955   -2.1732    7.9727 C   0  0  0  0  0  0
   -1.0162    2.3185    7.4108 C   0  0  0  0  0  0
   -1.8663    1.5743    9.5465 C   0  0  0  0  0  0
   -1.2850    2.5584    8.7545 C   0  0  0  0  0  0
   -3.2056   -2.7927    4.6114 H   0  0  0  0  0  0
   -1.5915   -3.4023    5.0054 H   0  0  0  0  0  0
   -0.3023    1.0082    2.6296 H   0  0  0  0  0  0
    1.9503    0.5585   -0.8271 H   0  0  0  0  0  0
    1.8866    0.5180    0.9029 H   0  0  0  0  0  0
   -1.8160   -3.3847   -0.3073 H   0  0  0  0  0  0
   -0.0729   -3.2992   -0.2348 H   0  0  0  0  0  0
   -2.6901   -3.2950    7.3010 H   0  0  0  0  0  0
   -2.3916   -2.4444    8.7762 H   0  0  0  0  0  0
    3.2976   -1.3045    0.0521 H   0  0  0  0  0  0
    1.9023   -2.0025    0.8572 H   0  0  0  0  0  0
    1.9789   -1.9569   -0.9055 H   0  0  0  0  0  0
   -1.3054    1.4811   -0.0745 H   0  0  0  0  0  0
   -2.6410   -0.4154    9.6434 H   0  0  0  0  0  0
   -4.8205   -3.0037    8.5368 H   0  0  0  0  0  0
   -4.6401   -1.2542    8.5058 H   0  0  0  0  0  0
   -4.8975   -2.1405    7.0051 H   0  0  0  0  0  0
   -0.5659    3.0911    6.8036 H   0  0  0  0  0  0
   -1.0406    3.5204    9.1817 H   0  0  0  0  0  0
   -2.5324    1.0897   11.3206 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
46

> <s_m_entry_name>
SN38.1

> <PUBCHEM_COMPOUND_CID>
104842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-10,19-diethyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FJHBVJOVLFPMQE-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
392.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  17  8
14  16  8
17  21  8
10  2  5
21  23  8
21  25  8
23  27  8
25  28  8
27  29  8
28  29  8
6  16  8
6  8  8
7  13  8
7  23  8
8  15  8
9  14  8
9  15  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_10

> <s_m_Source_File>
ligprep_10-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_10.maegz

> <i_m_source_file_index>
10

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.929574

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
SN38-1

> <s_m_job_name>
ligprep_10

$$$$
