Mc-Gly-Gly-Phe-Gly
                    3D
 Schrodinger Suite 2023-1.
 69 70  0  0  1  0            999 V2000
   -2.5291   -0.2748    1.4922 O   0  0  0  0  0  0
   -7.7712    5.1047    4.9576 O   0  0  0  0  0  0
   -9.4797    1.0748    6.2806 O   0  0  0  0  0  0
    5.3343    1.9801   -1.9459 O   0  0  0  0  0  0
    0.7590    0.3303   -1.1367 O   0  0  0  0  0  0
    1.0692   -0.9748    2.2092 O   0  0  0  0  0  0
    6.6978    3.0288   -6.1007 O   0  0  0  0  0  0
    5.0867    1.5119   -5.5005 O   0  0  0  0  0  0
   -8.3072    2.9676    5.6575 N   0  0  0  0  0  0
    2.9897    0.7216   -1.1305 N   0  0  0  0  0  0
   -1.4935   -1.7440    2.8697 N   0  0  0  0  0  0
    4.1548    3.1941   -3.4707 N   0  0  0  0  0  0
    0.9969   -2.0517    0.2167 N   0  0  0  0  0  0
   -4.9381    1.2345    4.8429 C   0  0  0  0  0  0
   -6.3452    1.8042    4.5964 C   0  0  0  0  0  0
   -4.3271    0.5806    3.5905 C   0  0  0  0  0  0
   -6.9450    2.4545    5.8573 C   0  0  0  0  0  0
   -2.9307   -0.0240    3.8563 C   0  0  0  0  0  0
    2.9546    2.0877   -1.6503 C   0  0  1  0  0  0
    2.6243    3.0769   -0.5045 C   0  0  0  0  0  0
   -2.2993   -0.6957    2.6271 C   0  0  0  0  0  0
    2.6567    4.5531   -0.8675 C   0  0  0  0  0  0
   -8.5778    4.2184    5.2395 C   0  0  0  0  0  0
   -9.4165    2.2405    5.8890 C   0  0  0  0  0  0
    4.2662    2.4122   -2.3818 C   0  0  0  0  0  0
  -10.0047    4.2923    5.1912 C   0  0  0  0  0  0
  -10.5041    3.1145    5.5781 C   0  0  0  0  0  0
    1.9106   -0.0438   -0.9066 C   0  0  0  0  0  0
   -0.7733   -2.4908    1.8383 C   0  0  0  0  0  0
    2.1979   -1.4533   -0.3669 C   0  0  0  0  0  0
    3.8253    5.3178   -0.6601 C   0  0  0  0  0  0
    1.5752    5.1311   -1.5653 C   0  0  0  0  0  0
    0.5140   -1.7568    1.4349 C   0  0  0  0  0  0
    3.8767    6.6377   -1.0884 C   0  0  0  0  0  0
    1.6463    6.4529   -1.9850 C   0  0  0  0  0  0
    5.2768    3.6448   -4.3024 C   0  0  0  0  0  0
    2.7901    7.2037   -1.7433 C   0  0  0  0  0  0
    5.6472    2.5806   -5.3552 C   0  0  0  0  0  0
   -4.2799    2.0319    5.1919 H   0  0  0  0  0  0
   -4.9833    0.5002    5.6489 H   0  0  0  0  0  0
   -6.2991    2.5421    3.7936 H   0  0  0  0  0  0
   -7.0006    1.0020    4.2532 H   0  0  0  0  0  0
   -5.0006   -0.1999    3.2314 H   0  0  0  0  0  0
   -4.2653    1.3280    2.7971 H   0  0  0  0  0  0
   -6.2893    3.2573    6.1992 H   0  0  0  0  0  0
   -6.9398    1.7293    6.6729 H   0  0  0  0  0  0
   -2.2498    0.7624    4.1848 H   0  0  0  0  0  0
   -2.9985   -0.7472    4.6712 H   0  0  0  0  0  0
    2.1565    2.1503   -2.3934 H   0  0  0  0  0  0
    1.6244    2.8592   -0.1261 H   0  0  0  0  0  0
    3.3004    2.9100    0.3358 H   0  0  0  0  0  0
    3.9101    0.3543   -0.9354 H   0  0  0  0  0  0
   -1.3408   -2.0337    3.8246 H   0  0  0  0  0  0
  -10.5729    5.1608    4.8917 H   0  0  0  0  0  0
  -11.5503    2.8551    5.6489 H   0  0  0  0  0  0
   -0.5120   -3.4726    2.2336 H   0  0  0  0  0  0
   -1.4103   -2.6547    0.9671 H   0  0  0  0  0  0
    3.0036   -1.4204    0.3688 H   0  0  0  0  0  0
    2.5394   -2.0830   -1.1885 H   0  0  0  0  0  0
    4.6828    4.8784   -0.1717 H   0  0  0  0  0  0
    0.6906    4.5474   -1.7749 H   0  0  0  0  0  0
    3.2369    3.5170   -3.7412 H   0  0  0  0  0  0
    0.4923   -2.7051   -0.3642 H   0  0  0  0  0  0
    4.7683    7.2235   -0.9193 H   0  0  0  0  0  0
    0.8121    6.8963   -2.5084 H   0  0  0  0  0  0
    4.9735    4.5570   -4.8176 H   0  0  0  0  0  0
    6.1473    3.8874   -3.6891 H   0  0  0  0  0  0
    2.8387    8.2302   -2.0761 H   0  0  0  0  0  0
    6.9659    2.3953   -6.7701 H   0  0  0  0  0  0
  1 21  2  0  0  0
  2 23  2  0  0  0
  3 24  2  0  0  0
  4 25  2  0  0  0
  5 28  2  0  0  0
  6 33  2  0  0  0
  7 38  1  0  0  0
  7 69  1  0  0  0
  8 38  2  0  0  0
  9 17  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 19  1  0  0  0
 10 28  1  0  0  0
 10 52  1  0  0  0
 11 21  1  0  0  0
 11 29  1  0  0  0
 11 53  1  0  0  0
 12 25  1  0  0  0
 12 36  1  0  0  0
 12 62  1  0  0  0
 13 30  1  0  0  0
 13 33  1  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 22 31  2  0  0  0
 22 32  1  0  0  0
 23 26  1  0  0  0
 24 27  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 29 33  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 34  1  0  0  0
 31 60  1  0  0  0
 32 35  2  0  0  0
 32 61  1  0  0  0
 34 37  2  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 65  1  0  0  0
 36 38  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END
> <s_m_entry_id>
170

> <s_m_entry_name>
Mc-Gly-Gly-Phe-Gly.1

> <PUBCHEM_COMPOUND_CID>
153541851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIPAAgCIAiHSGACCAAAgAAAIiIGIAMgKYDKAkTGUIAAgliCYiYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2S)-2-[[2-[[2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>S</I>)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2S)-2-[2-[2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2S)-2-[[2-[[2-(6-maleimidohexanoylamino)acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5O8/c31-19(9-5-2-6-12-30-22(34)10-11-23(30)35)26-14-20(32)27-15-21(33)29-18(25(38)28-16-24(36)37)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,18H,2,5-6,9,12-16H2,(H,26,31)(H,27,32)(H,28,38)(H,29,33)(H,36,37)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWPLKZYCOGLRPC-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
529.21726296

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
529.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.21726296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  6
22  31  8
22  32  8
31  34  8
32  35  8
34  37  8
35  37  8

> <s_m_Source_Path>
D:\Project\ADC\linker

> <s_m_Source_File>
Mc-Gly-Gly-Phe-Gly.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
9.939309

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mc-Gly-Gly-Phe-Gly.sdf-1

> <s_m_job_name>
ligprep_10

$$$$
