Succinate-Val-Cit-PABC
                    3D
 Structure written by MMmdl.
 73 73  0  0  1  0            999 V2000
    2.4068   -2.9167   -0.8117 O   0  0  0  0  0  0
   -0.0316   -0.9201   -3.4752 O   0  0  0  0  0  0
    3.4254    1.5538    0.7024 O   0  0  0  0  0  0
    4.7270    3.1348   -5.4877 O   0  0  0  0  0  0
    6.0254    1.6613    7.1376 O   0  0  0  0  0  0
   -0.2886   -2.6028   -2.0038 N   0  0  0  0  0  0
    2.1938   -0.6768   -0.8117 N   0  0  0  0  0  0
    4.8473   -0.1247    1.1751 N   0  0  0  0  0  0
    4.9092    2.8557   -3.2612 N   0  0  0  0  0  0
    3.7782    4.5879   -4.0537 N   0  0  0  0  0  0
    0.1980   -1.9145   -0.8117 C   0  0  1  0  0  0
   -0.3020   -2.6216    0.4130 C   0  0  0  0  0  0
    3.6125   -0.3318   -0.8117 C   0  0  1  0  0  0
    1.6980   -1.9145   -0.8117 C   0  0  0  0  0  0
    3.9312    0.4735   -2.0365 C   0  0  0  0  0  0
   -1.6524   -2.3125   -5.2976 C   0  0  0  0  0  0
   -1.8020   -2.6216    0.4130 C   0  0  0  0  0  0
    0.1980   -1.9145    1.6378 C   0  0  0  0  0  0
   -0.9129   -3.0526   -4.2227 C   0  0  0  0  0  0
   -2.1963   -3.2916   -6.2953 C   0  0  0  0  0  0
    5.3887    0.8280   -2.0365 C   0  0  0  0  0  0
   -0.3690   -2.0734   -3.2249 C   0  0  0  0  0  0
   -2.9357   -2.5516   -7.3702 C   0  0  0  0  0  0
    3.9312    0.4735    0.4130 C   0  0  0  0  0  0
   -3.4796   -3.5307   -8.3679 C   0  0  0  0  0  0
    5.7074    1.6332   -3.2612 C   0  0  0  0  0  0
    5.3747    0.3959    2.4331 C   0  0  0  0  0  0
    6.5873   -0.0723    2.9250 C   0  0  0  0  0  0
    4.6642    1.3598    3.1386 C   0  0  0  0  0  0
    4.4873    3.5019   -4.3431 C   0  0  0  0  0  0
    6.3789    1.3871    4.8280 C   0  0  0  0  0  0
    7.0894    0.4233    4.1224 C   0  0  0  0  0  0
    5.1663    1.8554    4.3361 C   0  0  0  0  0  0
    6.9208    1.9220    6.1204 C   0  0  0  0  0  0
   -2.9588   -3.2609   -9.5919 O   0  0  0  0  0  0
   -4.2694   -4.4450   -8.1603 O   0  0  0  0  0  0
    6.3063    1.9848    8.0411 H   0  0  0  0  0  0
   -0.5546   -3.5446   -1.7542 H   0  0  0  0  0  0
    1.6486    0.1734   -0.8117 H   0  0  0  0  0  0
    5.2883   -1.0111    0.9754 H   0  0  0  0  0  0
    4.7298    3.1305   -2.3082 H   0  0  0  0  0  0
    3.5636    4.9166   -3.1253 H   0  0  0  0  0  0
    3.3679    5.2164   -4.7276 H   0  0  0  0  0  0
   -0.1653   -0.8869   -0.8117 H   0  0  0  0  0  0
    0.0614   -3.6493    0.4130 H   0  0  0  0  0  0
    4.2084   -1.2445   -0.8117 H   0  0  0  0  0  0
    3.3353    1.3862   -2.0365 H   0  0  0  0  0  0
    3.6996   -0.1117   -2.9265 H   0  0  0  0  0  0
   -0.9721   -1.6236   -5.7983 H   0  0  0  0  0  0
   -2.4748   -1.7521   -4.8530 H   0  0  0  0  0  0
   -2.1653   -1.5940    0.4130 H   0  0  0  0  0  0
   -2.1653   -3.1355   -0.4770 H   0  0  0  0  0  0
   -2.1653   -3.1355    1.3030 H   0  0  0  0  0  0
   -0.1653   -0.8869    1.6378 H   0  0  0  0  0  0
   -0.1653   -2.4284    2.5277 H   0  0  0  0  0  0
    1.2880   -1.9145    1.6378 H   0  0  0  0  0  0
   -0.0905   -3.6130   -4.6673 H   0  0  0  0  0  0
   -1.5932   -3.7415   -3.7220 H   0  0  0  0  0  0
   -2.8765   -3.9806   -5.7946 H   0  0  0  0  0  0
   -1.3738   -3.8520   -6.7399 H   0  0  0  0  0  0
    5.9846   -0.0847   -2.0365 H   0  0  0  0  0  0
    5.6203    1.4131   -1.1465 H   0  0  0  0  0  0
   -2.2554   -1.8626   -7.8709 H   0  0  0  0  0  0
   -3.7582   -1.9912   -6.9256 H   0  0  0  0  0  0
    6.7666    1.8908   -3.2612 H   0  0  0  0  0  0
    5.4758    1.0481   -4.1512 H   0  0  0  0  0  0
    7.1405   -0.8227    2.3757 H   0  0  0  0  0  0
    3.7201    1.7243    2.7556 H   0  0  0  0  0  0
    8.0335    0.0587    4.5054 H   0  0  0  0  0  0
    4.6131    2.6058    4.8854 H   0  0  0  0  0  0
    7.8730    1.4402    6.3422 H   0  0  0  0  0  0
    7.0695    2.9984    6.0342 H   0  0  0  0  0  0
   -3.3082   -3.8828  -10.2096 H   0  0  0  0  0  0
  1 14  2  0  0  0
  2 22  2  0  0  0
  3 24  2  0  0  0
  4 30  2  0  0  0
  5 34  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6 22  1  0  0  0
  6 38  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 39  1  0  0  0
  8 24  1  0  0  0
  8 27  1  0  0  0
  8 40  1  0  0  0
  9 26  1  0  0  0
  9 30  1  0  0  0
  9 41  1  0  0  0
 10 30  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 18  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 13 46  1  0  0  0
 15 21  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 22  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 23  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 26  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 23 25  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 25 35  1  0  0  0
 25 36  2  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 32  1  0  0  0
 28 67  1  0  0  0
 29 33  2  0  0  0
 29 68  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
M  END
> <s_m_entry_id>
88

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

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

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

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

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
57544445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPAAgCIAiVSUACCAAAhAgAIiIGIbMiIdjLAkbGUcAhk1iPI2YeY2SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
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>
AMKBTTRWLGVRER-OFVILXPXSA-N

> <PUBCHEM_EXACT_MASS>
572.29584764

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N6O7

> <PUBCHEM_MOLECULAR_WEIGHT>
572.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.29584764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
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>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
21.026658

> <b_lp_Chiralities_Consistent>
1

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

> <s_m_job_name>
ligprep_10

> <PUBCHEM_XLOGP3_AA>
0

$$$$
