Pyridino-Caproic-Val-Cit-PABC
                    3D
 Structure written by MMmdl.
 92 93  0  0  1  0            999 V2000
    0.8124    2.1275    6.5002 O   0  0  0  0  0  0
    2.1154   -5.8330   12.4194 O   0  0  0  0  0  0
    2.3857   -4.2277    7.8735 O   0  0  0  0  0  0
    0.0223   -9.3168    9.4821 O   0  0  0  0  0  0
    8.2532   -4.6207   10.0169 O   0  0  0  0  0  0
    2.1181   -6.0677   10.1817 N   0  0  0  0  0  0
    0.8416   -8.5893   11.4472 N   0  0  0  0  0  0
    3.1181   -2.9217    9.5529 N   0  0  0  0  0  0
    7.7323   -5.2269    7.9122 N   0  0  0  0  0  0
    9.4752   -3.9061    8.2664 N   0  0  0  0  0  0
    2.0205    2.1810    7.1650 C   0  0  0  0  0  0
    2.3073    0.8475    7.7890 C   0  0  0  0  0  0
    2.4671    0.7444    9.1658 C   0  0  0  0  0  0
    2.4134   -0.2851    6.9905 C   0  0  0  0  0  0
    0.4193   -7.1954   11.3468 C   0  0  1  0  0  0
   -0.4951   -6.8664   12.4896 C   0  0  0  0  0  0
    3.2842   -5.2404    9.8860 C   0  0  1  0  0  0
    2.7328   -0.4911    9.7440 C   0  0  0  0  0  0
    2.6792   -1.5207    7.5687 C   0  0  0  0  0  0
    2.8389   -1.6237    8.9455 C   0  0  0  0  0  0
    4.3262   -6.0723    9.1989 C   0  0  0  0  0  0
    1.6239   -6.3030   11.3975 C   0  0  0  0  0  0
    2.8791   -4.1070    8.9909 C   0  0  0  0  0  0
    5.5242   -5.2223    8.8951 C   0  0  0  0  0  0
   -1.6997   -7.7588   12.4389 C   0  0  0  0  0  0
   -0.9290   -5.4343   12.3864 C   0  0  0  0  0  0
    1.1877  -10.8579   10.9483 C   0  0  0  0  0  0
    1.5844  -11.6375    9.7298 C   0  0  0  0  0  0
    0.6208   -9.5332   10.5317 C   0  0  0  0  0  0
    2.6188  -10.8706    8.9604 C   0  0  0  0  0  0
    6.5662   -6.0542    8.2079 C   0  0  0  0  0  0
    3.0155  -11.6502    7.7418 C   0  0  0  0  0  0
    4.0499  -10.8834    6.9725 C   0  0  0  0  0  0
    8.4724   -4.5868    8.8114 C   0  0  0  0  0  0
    4.4359  -11.6422    5.7864 N   0  0  0  0  0  0
    5.6330  -11.6065    5.2001 C   0  0  0  0  0  0
    5.6944  -12.5071    4.0021 C   0  0  0  0  0  0
    6.5567  -10.9110    5.6122 O   0  0  0  0  0  0
    4.5243  -12.9275    3.3702 C   0  0  0  0  0  0
    4.6059  -13.7643    2.2585 C   0  0  0  0  0  0
    5.7941  -14.1910    1.7611 N   0  0  0  0  0  0
    6.9260  -13.7740    2.3862 C   0  0  0  0  0  0
    6.9212  -12.9377    3.5017 C   0  0  0  0  0  0
    3.3620  -14.2302    1.5615 C   0  0  0  0  0  0
    3.2911  -16.2180    1.6242 Br  0  0  0  0  0  0
    8.2269  -14.2586    1.8182 C   0  0  0  0  0  0
    9.3144  -12.6882    1.2602 Br  0  0  0  0  0  0
    1.7462   -6.4331    9.3166 H   0  0  0  0  0  0
    1.3282   -8.7233   12.3222 H   0  0  0  0  0  0
    3.5215   -2.7768   10.4674 H   0  0  0  0  0  0
    7.8853   -5.2196    6.9160 H   0  0  0  0  0  0
    9.6825   -3.8577    7.2812 H   0  0  0  0  0  0
   10.1517   -3.3545    8.7718 H   0  0  0  0  0  0
    1.9739    2.9435    7.9425 H   0  0  0  0  0  0
    2.8129    2.4298    6.4591 H   0  0  0  0  0  0
    2.3845    1.6262    9.7875 H   0  0  0  0  0  0
    2.2890   -0.2049    5.9186 H   0  0  0  0  0  0
   -0.1070   -7.0422   10.4047 H   0  0  0  0  0  0
    0.0312   -7.0196   13.4317 H   0  0  0  0  0  0
    3.6919   -4.8419   10.8150 H   0  0  0  0  0  0
    2.8572   -0.5714   10.8159 H   0  0  0  0  0  0
    2.7617   -2.4024    6.9470 H   0  0  0  0  0  0
    3.9184   -6.4708    8.2699 H   0  0  0  0  0  0
    4.6206   -6.8960    9.8493 H   0  0  0  0  0  0
    5.9320   -4.8238    9.8241 H   0  0  0  0  0  0
    5.2298   -4.3987    8.2447 H   0  0  0  0  0  0
   -2.2260   -7.6056   11.4968 H   0  0  0  0  0  0
   -1.3844   -8.7995   12.5139 H   0  0  0  0  0  0
   -2.3641   -7.5197   13.2693 H   0  0  0  0  0  0
   -1.4553   -5.2811   11.4443 H   0  0  0  0  0  0
   -1.5934   -5.1952   13.2168 H   0  0  0  0  0  0
   -0.0537   -4.7858   12.4232 H   0  0  0  0  0  0
    2.0631  -10.6968   11.5775 H   0  0  0  0  0  0
    0.4360  -11.4152   11.5074 H   0  0  0  0  0  0
    0.7090  -11.7986    9.1006 H   0  0  0  0  0  0
    1.9964  -12.6002   10.0325 H   0  0  0  0  0  0
    3.4942  -10.7096    9.5895 H   0  0  0  0  0  0
    2.2068   -9.9080    8.6577 H   0  0  0  0  0  0
    6.8606   -6.8779    8.8583 H   0  0  0  0  0  0
    6.1585   -6.4527    7.2789 H   0  0  0  0  0  0
    2.1401  -11.8113    7.1127 H   0  0  0  0  0  0
    3.4274  -12.6129    8.0446 H   0  0  0  0  0  0
    4.9252  -10.7223    7.6016 H   0  0  0  0  0  0
    3.6379   -9.9207    6.6697 H   0  0  0  0  0  0
    3.6500  -12.1985    5.4817 H   0  0  0  0  0  0
    3.5594  -12.6073    3.7390 H   0  0  0  0  0  0
    7.8485  -12.6316    3.9665 H   0  0  0  0  0  0
    3.3764  -13.9088    0.5201 H   0  0  0  0  0  0
    2.4817  -13.8282    2.0629 H   0  0  0  0  0  0
    8.0416  -14.8885    0.9482 H   0  0  0  0  0  0
    8.7767  -14.8200    2.5737 H   0  0  0  0  0  0
    0.6284    2.9808    6.1007 H   0  0  0  0  0  0
  1 11  1  0  0  0
  1 92  1  0  0  0
  2 22  2  0  0  0
  3 23  2  0  0  0
  4 29  2  0  0  0
  5 34  2  0  0  0
  6 17  1  0  0  0
  6 22  1  0  0  0
  6 48  1  0  0  0
  7 15  1  0  0  0
  7 29  1  0  0  0
  7 49  1  0  0  0
  8 20  1  0  0  0
  8 23  1  0  0  0
  8 50  1  0  0  0
  9 31  1  0  0  0
  9 34  1  0  0  0
  9 51  1  0  0  0
 10 34  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 18  1  0  0  0
 13 56  1  0  0  0
 14 19  2  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 58  1  0  0  0
 16 25  1  0  0  0
 16 26  1  0  0  0
 16 59  1  0  0  0
 17 21  1  0  0  0
 17 23  1  0  0  0
 17 60  1  0  0  0
 18 20  2  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 21 24  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 24 31  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 30  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 30 32  1  0  0  0
 30 77  1  0  0  0
 30 78  1  0  0  0
 31 79  1  0  0  0
 31 80  1  0  0  0
 32 33  1  0  0  0
 32 81  1  0  0  0
 32 82  1  0  0  0
 33 35  1  0  0  0
 33 83  1  0  0  0
 33 84  1  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 37 43  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 86  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 87  1  0  0  0
 44 45  1  0  0  0
 44 88  1  0  0  0
 44 89  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 46 91  1  0  0  0
M  END
> <i_m_stars>
0

> <s_m_entry_id>
103

> <s_m_entry_name>
Structure103

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

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

> <s_m_Source_File>
vedotin_Mc-Val-Cit-MMAE.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
46944733

> <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

> <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

> <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_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

$$$$
