Succinate-Val-Cit-PABC
     RDKit          2D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.5687   -3.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -2.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -6.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    9.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -5.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -7.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -3.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -3.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -6.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    6.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441    1.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    2.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 22  2  0
  3 24  2  0
  4 30  2  0
  5 34  1  0
  6 11  1  0
  6 22  1  0
  7 13  1  0
  7 14  1  0
  8 24  1  0
  8 27  1  0
  9 26  1  0
  9 30  1  0
 10 30  1  0
 11 12  1  0
 11 14  1  0
 12 17  1  0
 12 18  1  0
 13 15  1  0
 13 24  1  0
 15 21  1  0
 16 19  1  0
 16 20  1  0
 19 22  1  0
 20 23  1  0
 21 26  1  0
 23 25  1  0
 25 35  1  0
 25 36  2  0
 27 28  2  0
 27 29  1  0
 28 32  1  0
 29 33  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
M  END
>  <s_m_entry_id>  (1) 
88

>  <s_m_entry_name>  (1) 
Mc-Val-Cit-PABC.1

>  <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) 
Mc-Val-Cit-PABC.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
57544445

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
944

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
17

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPAAgCIAiVSUACCAAAhAgAIiIGIbMiIdjLAkbGUcAhk1iPI2YeY2SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
6-(2,5-dioxopyrrol-1-yl)-N-[(1S)-1-[[(1S)-1-[[4-(hydroxymethyl)phenyl]carbamoyl]-4-ureido-butyl]carbamoyl]-2-methyl-propyl]hexanamide

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

>  <PUBCHEM_IUPAC_NAME>  (1) 
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
N-[(2S)-1-[[(2S)-5-(aminocarbonylamino)-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
6-maleimido-N-[(1S)-2-methyl-1-[[(1S)-1-[(4-methylolphenyl)carbamoyl]-4-ureido-butyl]carbamoyl]propyl]hexanamide

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
AMKBTTRWLGVRER-OFVILXPXSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
572.29584764

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C28H40N6O7

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
572.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
200

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
572.29584764

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
2

>  <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) 
36

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
30  35  8
30  36  8
35  39  8
36  40  8
38  39  8
38  40  8
14  8  5
16  9  6

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
21.026658

>  <b_lp_Chiralities_Consistent>  (1) 
1

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

>  <s_m_job_name>  (1) 
ligprep_10

>  <PUBCHEM_XLOGP3_AA>  (1) 
0

$$$$
