SG1-vcMMAF8
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
36

>  <s_m_entry_name>  (1) 
Maleimidocaproyl-valine-citrulline-p-aminobenzoyl-monomethyl auristatin F.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
76372040

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2590

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
40

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//gAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYzyIPABgCIAiXSWACCAAAhAgAIiIGIbMiKZjbAsbmdcAhm9iPY6Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methoxycarbonyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
2-[[3-[1-[4-[[2-[[2-[[[4-[[5-(carbamoylamino)-2-[[2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methoxy-oxomethyl]-methylamino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>  (1) 
2-[[3-[1-[4-[[2-[[2-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
2-[[3-[1-[4-[[2-[[2-[[4-[[5-(aminocarbonylamino)-2-[[2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
2-[[3-[1-[4-[[2-[[2-[[4-[[2-[[2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl]oxycarbonyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C68H103N11O16/c1-14-43(8)59(51(93-12)38-55(83)78-36-22-26-50(78)60(94-13)44(9)61(84)73-49(66(89)90)37-45-23-17-15-18-24-45)76(10)65(88)57(41(4)5)75-64(87)58(42(6)7)77(11)68(92)95-39-46-28-30-47(31-29-46)71-62(85)48(25-21-34-70-67(69)91)72-63(86)56(40(2)3)74-52(80)27-19-16-20-35-79-53(81)32-33-54(79)82/h15,17-18,23-24,28-33,40-44,48-51,56-60H,14,16,19-22,25-27,34-39H2,1-13H3,(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,75,87)(H,89,90)(H3,69,70,91)

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
BDITVJHHJUTHBB-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
1329.75842624

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C68H103N11O16

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1330.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
364

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1329.75842624

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
95

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
11

>  <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) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
30  1  3
35  18  3
28  29  3
33  39  3
36  37  3
38  42  3
45  49  3
48  51  3
56  58  3
57  59  8
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70  75  8
71  76  8
72  73  3
74  78  3
75  77  8
76  77  8

>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_1

>  <s_m_Source_File>  (1) 
ligprep_1-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <s_m_source_file>  (1) 
ligprep_1.maegz

>  <i_m_source_file_index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
80.36965

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Mc-Val-Cit-PAB-MMAF-1

>  <s_m_job_name>  (1) 
ligprep_1

>  <PUBCHEM_XLOGP3_AA>  (1) 
5.2

>  <r_lp_tautomer_probability>  (1) 
1

$$$$
