SN38
     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
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   -5.0201    2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5946    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
M  END
>  <s_m_entry_id>  (1) 
46

>  <s_m_entry_name>  (1) 
SN38.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
104842

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
820

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
2

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
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>  (1) 
FJHBVJOVLFPMQE-QFIPXVFZSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
1.4

>  <PUBCHEM_EXACT_MASS>  (1) 
392.13722174

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C22H20N2O5

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
392.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
100

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
392.13722174

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
29

>  <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) 
3

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_10

>  <s_m_Source_File>  (1) 
ligprep_10-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <s_m_source_file>  (1) 
ligprep_10.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) 
52.929574

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
SN38-1

>  <s_m_job_name>  (1) 
ligprep_10

$$$$
