Diphenyltio-Mal-Cap
     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.9915   -5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -4.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -2.6727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.1887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862    0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036    3.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  8 12  1  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 21  2  0
 11 12  1  0
 11 22  1  0
 12 20  2  0
 13 14  1  0
 14 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
98

>  <s_m_entry_name>  (1) 
Structure98

>  <i_f3d_flags>  (1) 
0

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

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

>  <s_m_Source_File>  (1) 
Mal-PEG12-Val-Cit-PABC.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
46944733

>  <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_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

>  <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

>  <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

$$$$
