Alpha-amanitin
                    3D
 Schrodinger Suite 2023-1.
118122  0  0  1  0            999 V2000
   -3.5577    0.5156    6.0765 S   0  0  1  0  0  0
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   -8.6870   -0.2579    5.7421 N   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
205

> <s_m_entry_name>
alpha-amanitin.1

> <PUBCHEM_COMPOUND_CID>
2100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3gayx/PJkgqoAyVyVEDK0iBhKjAImbG+bJgLdvri0bOUcAhm1hn52Ae/3fOOoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[13-(2,3-dihydroxy-1-methyl-propyl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27&lambda;<SUP>4</SUP>-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0<SUP>6,10</SUP>.0<SUP>18,26</SUP>.0<SUP>19,24</SUP>]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[13-[3,4-bis(oxidanyl)butan-2-yl]-34-butan-2-yl-8,22-bis(oxidanyl)-2,5,11,14,27,30,33,36,39-nonakis(oxidanylidene)-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[13-(2,3-dihydroxy-1-methyl-propyl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaketo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)

> <PUBCHEM_IUPAC_INCHIKEY>
CIORWBWIBBPXCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
918.35416761

> <PUBCHEM_MOLECULAR_FORMULA>
C39H54N10O14S

> <PUBCHEM_MOLECULAR_WEIGHT>
919

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
400

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
918.35416761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
1000

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  46  3
28  2  3
20  45  8
20  50  8
26  27  3
32  36  3
33  38  3
34  37  3
39  40  3
42  46  3
43  45  8
43  48  8
48  50  8
48  53  8
35  5  3
50  54  8
51  63  3
52  61  3
53  58  8
54  60  8
58  60  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_26

> <s_m_Source_File>
ligprep_26-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.254877

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
alpha-amanitin-1

> <s_m_job_name>
ligprep_26

> <s_m_source_file>
ligprep_26.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
