Mal-PEG12-Val-Cit-PABC
     RDKit          2D

 73 74  0  0  1  0  0  0  0  0999 V2000
   21.4973    1.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9575   -3.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2575    3.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -33.2774   -3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -36.0571    1.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6448    3.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   -0.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6252    1.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3606   -3.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3117   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0480    3.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2771    5.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5454   -9.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4992   -7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1777   -7.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7745   -7.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9005    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8543    3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5897   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1315   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7283   -5.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4068   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8651   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6359   -2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8189    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5328    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1296    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3037    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0942    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.4225   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7002    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3233    4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.8794   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.6690   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0283    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7068    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    0.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9401    0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2616    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5369    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8585    0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1338    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4553    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    1.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6648    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7306   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0522    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3275   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6490    0.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9243   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2458    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5212   -0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8427    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1180   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.4395    0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.7148   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.0364    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0
  2 25  2  0
  3 29  2  0
  4 31  2  0
  5 32  2  0
  6 33  2  0
  7 19  1  0
  7 24  1  0
  8 17  1  0
  8 29  1  0
  9 22  1  0
  9 25  1  0
 10 31  1  0
 10 32  1  0
 10 73  1  0
 11 30  1  0
 11 33  1  0
 12 33  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 17 24  1  0
 18 27  1  0
 18 28  1  0
 19 23  1  0
 19 25  1  0
 20 22  2  0
 21 22  1  0
 23 26  1  0
 26 30  1  0
 29 36  1  0
 31 34  1  0
 32 35  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 49  1  0
 43 44  1  0
 43 57  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 62  1  0
 49 50  1  0
 50 51  1  0
 51 58  1  0
 52 53  1  0
 52 61  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
71

>  <s_m_entry_name>  (1) 
Structure71

>  <PUBCHEM_COMPOUND_CID>  (1) 
46944733

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
94

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
12

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <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

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\linker_payload

>  <s_m_Source_File>  (1) 
vedotin_Mc-Val-Cit-MMAE.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
72.033893

>  <b_lp_Chiralities_Consistent>  (1) 
1

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

>  <s_m_job_name>  (1) 
ligprep_7

>  <i_f3d_flags>  (1) 
0

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2520

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
15

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
39

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//AAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYzyIPABgCIAiVSWACCAAAhAgAIiIGIbMiKdjbAsbmdcAhm9iPY+Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[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>  (1) 
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>  (1) 
[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>  (1) 
[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>  (1) 
[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>  (1) 
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>  (1) 
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>  (1) 
NLMBVBUNULOTNS-HOKPPMCLSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
4.9

>  <PUBCHEM_EXACT_MASS>  (1) 
1315.77916168

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C68H105N11O15

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1316.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
347

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1315.77916168

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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

$$$$
