Diphenyltio-Mal-Cap
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   14.0036   -7.4382   15.2053 C   0  0  0  0  0  0
   13.8653   -8.6465   14.5325 C   0  0  0  0  0  0
   13.6872   -9.8241   15.2487 C   0  0  0  0  0  0
   13.6473   -9.7936   16.6377 C   0  0  0  0  0  0
   13.7857   -8.5853   17.3104 C   0  0  0  0  0  0
   13.9638   -7.4076   16.5942 C   0  0  0  0  0  0
   13.9163   -8.6856   12.7537 S   0  0  0  0  0  0
   15.3277   -9.7702   12.7537 C   0  0  0  0  0  0
   15.3277  -11.1101   12.7537 C   0  0  0  0  0  0
   16.6846  -11.5511   12.7537 C   0  0  0  0  0  0
   17.4173  -10.4401   12.7537 N   0  0  0  0  0  0
   16.6846   -9.3292   12.7537 C   0  0  0  0  0  0
   13.9163  -12.1947   12.7537 S   0  0  0  0  0  0
   14.4072  -12.9391   11.2132 C   0  0  0  0  0  0
   14.5324  -12.1561   10.0718 C   0  0  0  0  0  0
   14.9157  -12.7373    8.8689 C   0  0  0  0  0  0
   15.1739  -14.1016    8.8075 C   0  0  0  0  0  0
   15.0488  -14.8846    9.9489 C   0  0  0  0  0  0
   14.6654  -14.3033   11.1518 C   0  0  0  0  0  0
   17.1099   -8.1745   12.7537 O   0  0  0  0  0  0
   17.1099  -12.7058   12.7537 O   0  0  0  0  0  0
   18.8773  -10.4401   12.7537 C   0  0  0  0  0  0
   19.3773  -11.1473   13.9785 C   0  0  0  0  0  0
   20.8773  -11.1473   13.9785 C   0  0  0  0  0  0
   21.3773  -11.8544   15.2032 C   0  0  0  0  0  0
   22.8773  -11.8544   15.2032 C   0  0  0  0  0  0
   23.3773  -12.5615   16.4279 C   0  0  0  0  0  0
   24.0845  -12.1014   17.3173 O   0  0  0  0  0  0
   22.9232  -13.8405   16.4250 O   0  0  0  0  0  0
   14.1423   -6.5213   14.6477 H   0  0  0  0  0  0
   13.5794  -10.7648   14.7250 H   0  0  0  0  0  0
   13.5086  -10.7104   17.1953 H   0  0  0  0  0  0
   13.7547   -8.5615   18.3917 H   0  0  0  0  0  0
   14.0715   -6.4669   17.1179 H   0  0  0  0  0  0
   14.3313  -11.0939   10.1196 H   0  0  0  0  0  0
   15.0131  -12.1277    7.9803 H   0  0  0  0  0  0
   15.4724  -14.5541    7.8710 H   0  0  0  0  0  0
   15.2498  -15.9467    9.9011 H   0  0  0  0  0  0
   14.5680  -14.9129   12.0404 H   0  0  0  0  0  0
   19.2406   -9.4125   12.7537 H   0  0  0  0  0  0
   19.2406  -10.9540   11.8637 H   0  0  0  0  0  0
   19.0139  -12.1749   13.9785 H   0  0  0  0  0  0
   19.0139  -10.6334   14.8684 H   0  0  0  0  0  0
   21.2406  -10.1196   13.9785 H   0  0  0  0  0  0
   21.2406  -11.6611   13.0885 H   0  0  0  0  0  0
   21.0139  -12.8820   15.2032 H   0  0  0  0  0  0
   21.0139  -11.3405   16.0932 H   0  0  0  0  0  0
   23.2406  -10.8267   15.2032 H   0  0  0  0  0  0
   23.2406  -12.3682   14.3132 H   0  0  0  0  0  0
   23.2442  -14.2739   17.1993 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 21  2  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 20  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 50  1  0  0  0
M  END
> <i_m_stars>
0

> <s_m_entry_id>
98

> <s_m_entry_name>
Structure98

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

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

> <s_m_Source_File>
Mal-PEG12-Val-Cit-PABC.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
46944733

> <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_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

> <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

> <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

> <chiral flag>
1

$$$$
