Mal-PEG12-Val-Cit-PABC
                    3D
 Structure written by MMmdl.
153154  0  0  1  0            999 V2000
  -17.2219    3.5453   -8.9352 O   0  0  0  0  0  0
  -15.3166    6.7167  -11.3312 O   0  0  0  0  0  0
  -13.9530    1.9257   -7.0072 O   0  0  0  0  0  0
    0.2593  -15.0238    9.7642 O   0  0  0  0  0  0
    1.7311  -11.0870    8.0709 O   0  0  0  0  0  0
  -12.5436    7.3868   -4.5917 O   0  0  0  0  0  0
  -15.1222    4.2674   -9.2995 N   0  0  0  0  0  0
  -15.6599    1.1255   -8.2354 N   0  0  0  0  0  0
  -17.2873    6.2027  -10.3748 N   0  0  0  0  0  0
    0.9719  -13.1691    8.6330 N   0  0  0  0  0  0
  -11.5905    5.9778   -6.0664 N   0  0  0  0  0  0
  -11.1568    5.7514   -3.9057 N   0  0  0  0  0  0
  -20.6701    7.9833  -14.4939 O   0  0  0  0  0  0
  -19.8394    7.5461  -13.4824 C   0  0  0  0  0  0
  -20.3814    6.9929  -12.3284 C   0  0  0  0  0  0
  -18.4608    7.6589  -13.6177 C   0  0  0  0  0  0
  -15.4643    1.9474   -9.4260 C   0  0  1  0  0  0
  -16.1498    1.3049  -10.5953 C   0  0  0  0  0  0
  -15.3607    5.6978   -9.1305 C   0  0  1  0  0  0
  -19.5448    6.5525  -11.3096 C   0  0  0  0  0  0
  -17.6242    7.2185  -12.5990 C   0  0  0  0  0  0
  -18.1662    6.6653  -11.4450 C   0  0  0  0  0  0
  -14.0622    6.3903   -8.8399 C   0  0  0  0  0  0
  -16.0450    3.3108   -9.1934 C   0  0  0  0  0  0
  -15.9552    6.2577  -10.3887 C   0  0  0  0  0  0
  -13.4677    5.8304   -7.5817 C   0  0  0  0  0  0
  -15.5692   -0.0585  -10.8280 C   0  0  0  0  0  0
  -15.9489    2.1494  -11.8186 C   0  0  0  0  0  0
  -14.9105    1.1682   -7.1334 C   0  0  0  0  0  0
  -12.1692    6.5228   -7.2910 C   0  0  0  0  0  0
    0.6666  -13.8633    9.7266 C   0  0  0  0  0  0
    1.3883  -11.9328    8.8962 C   0  0  0  0  0  0
  -11.8120    6.4349   -4.8383 C   0  0  0  0  0  0
    0.9127  -12.9782   10.8182 C   0  0  0  0  0  0
    1.3479  -11.8141   10.3175 C   0  0  0  0  0  0
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  -13.7098    0.8993   -4.6054 O   0  0  0  0  0  0
  -13.2948    1.3866   -3.3828 C   0  0  0  0  0  0
  -11.8018    1.5311   -3.3828 C   0  0  0  0  0  0
  -11.3868    2.0183   -2.1602 O   0  0  0  0  0  0
  -10.0240    2.1959   -2.0353 C   0  0  0  0  0  0
   -0.7169   -4.6512   -2.4045 O   0  0  0  0  0  0
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    1.1966   -6.0089   -2.5768 C   0  0  0  0  0  0
    1.6116   -7.3191   -2.7018 O   0  0  0  0  0  0
    2.9792   -7.4950   -2.7564 C   0  0  0  0  0  0
    3.2904   -8.9561   -2.8914 C   0  0  0  0  0  0
   -9.7123    2.7264   -0.6673 C   0  0  0  0  0  0
   -8.3495    2.9040   -0.5423 O   0  0  0  0  0  0
   -7.9345    3.3912    0.6803 C   0  0  0  0  0  0
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   -3.8295   -1.0214   -0.6673 C   0  0  0  0  0  0
   -4.1784   -1.5281   -2.0353 C   0  0  0  0  0  0
   -3.7634   -2.8383   -2.1602 O   0  0  0  0  0  0
   -2.3958   -3.0142   -2.2149 C   0  0  0  0  0  0
   -2.0846   -4.4753   -2.3498 C   0  0  0  0  0  0
   -6.4414    3.5357    0.6803 C   0  0  0  0  0  0
   -5.8582    2.2850    0.6803 O   0  0  0  0  0  0
   -4.4782    2.2850    0.6803 C   0  0  0  0  0  0
   -3.9782    0.8708    0.6803 C   0  0  0  0  0  0
    2.9859   -9.6022   -1.7106 O   0  0  0  0  0  0
    3.2300  -10.9605   -1.7093 C   0  0  0  0  0  0
    2.8575  -11.5342   -0.3744 C   0  0  0  0  0  0
    3.1016  -12.8924   -0.3731 O   0  0  0  0  0  0
    2.7971  -13.5386    0.8077 C   0  0  0  0  0  0
    3.7767  -13.1308    1.8679 C   0  0  0  0  0  0
    3.4722  -13.7769    3.0486 O   0  0  0  0  0  0
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    3.8666  -14.2470    5.3197 C   0  0  0  0  0  0
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  -20.2014    8.3680  -15.2891 H   0  0  0  0  0  0
  -21.4547    6.9050  -12.2230 H   0  0  0  0  0  0
  -18.0388    8.0896  -14.5162 H   0  0  0  0  0  0
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  -17.2160    1.2150  -10.3870 H   0  0  0  0  0  0
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  -14.5031    0.0314  -11.0363 H   0  0  0  0  0  0
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    0.7639  -13.2332   11.8575 H   0  0  0  0  0  0
    1.6268  -10.9252   10.8648 H   0  0  0  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
71

> <s_m_entry_name>
Structure71

> <PUBCHEM_COMPOUND_CID>
46944733

> <PUBCHEM_HEAVY_ATOM_COUNT>
94

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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

> <chiral flag>
1

> <version>
0

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

> <s_m_Source_File>
vedotin_Mc-Val-Cit-MMAE.sdf

> <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>
72.033893

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mc-Val-Cit-PABC-MMAE-1

> <s_m_job_name>
ligprep_7

> <i_f3d_flags>
0

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
39

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYzyIPABgCIAiVSWACCAAAhAgAIiIGIbMiKdjbAsbmdcAhm9iPY+Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl N-[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamic acid [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(1<I>S</I>,2<I>R</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-N-methyl-carbamic acid [4-[[(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C68H105N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-34,40-45,49-51,56-61,84H,15,17,20-23,26-28,35-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLMBVBUNULOTNS-HOKPPMCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
1315.77916168

> <PUBCHEM_MOLECULAR_FORMULA>
C68H105N11O15

> <PUBCHEM_MOLECULAR_WEIGHT>
1316.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)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>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

> <PUBCHEM_CACTVS_TPSA>
347

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1315.77916168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
29  1  5
34  17  5
46  18  5
44  19  6
35  2  5
56  20  5
73  21  6
71  22  5
27  95  6
32  38  5
37  41  5
55  58  8
55  59  8
58  62  8
59  63  8
50  6  5
62  66  8
63  66  8
68  69  8
68  70  8
69  74  8
70  75  8
74  76  8
75  76  8

$$$$
