SG1-vcMMAF8
                    3D
 Schrodinger Suite 2023-1.
198201  0  0  1  0            999 V2000
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 74 78  1  0  0  0
 74 80  1  0  0  0
 74166  1  0  0  0
 75 77  2  0  0  0
 75167  1  0  0  0
 76 77  1  0  0  0
 76168  1  0  0  0
 78 81  1  0  0  0
 78169  1  0  0  0
 78170  1  0  0  0
 81 88  1  0  0  0
 81173  1  0  0  0
 81174  1  0  0  0
 82175  1  0  0  0
 82176  1  0  0  0
 82177  1  0  0  0
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 83179  1  0  0  0
 83180  1  0  0  0
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 84183  1  0  0  0
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 85184  1  0  0  0
 85185  1  0  0  0
 87 89  1  0  0  0
 87186  1  0  0  0
 87187  1  0  0  0
 88190  1  0  0  0
 88191  1  0  0  0
 89 90  1  0  0  0
 89188  1  0  0  0
 89189  1  0  0  0
 90192  1  0  0  0
 90193  1  0  0  0
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 92 95  1  0  0  0
 94 95  2  0  0  0
 94195  1  0  0  0
 95196  1  0  0  0
M  END
> <s_m_entry_id>
36

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

> <PUBCHEM_COMPOUND_CID>
76372040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
40

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYzyIPABgCIAiXSWACCAAAhAgAIiIGIbMiKZjbAsbmdcAhm9iPY6Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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>
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>
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>
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>
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>
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>
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>
BDITVJHHJUTHBB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
1329.75842624

> <PUBCHEM_MOLECULAR_FORMULA>
C68H103N11O16

> <PUBCHEM_MOLECULAR_WEIGHT>
1330.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
364

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1329.75842624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
95

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
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
57  60  8
59  65  8
60  66  8
65  67  8
66  67  8
69  70  8
69  71  8
70  75  8
71  76  8
72  73  3
74  78  3
75  77  8
76  77  8

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

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_1.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
80.36965

> <b_lp_Chiralities_Consistent>
1

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

> <s_m_job_name>
ligprep_1

> <PUBCHEM_XLOGP3_AA>
5.2

> <r_lp_tautomer_probability>
1

$$$$
