Septuximab vedotin
     RDKit          2D

 94 97  0  0  1  0  0  0  0  0999 V2000
  -10.2892   -1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3066   -0.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7457   -1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748    2.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5390   -6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    7.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    3.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317   -5.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4219   -2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7765    6.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5805    1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388  -10.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943    1.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    2.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3372   -2.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    5.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -3.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -1.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2855    4.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -8.7429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973  -11.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6498    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4442    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4796    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6978   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0456    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6208    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2602   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8517   -2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8996   -4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9766   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    7.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2625    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    6.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4911   -5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    7.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    8.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680   -6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286   -3.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    9.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    9.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825   -6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4432   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5201   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024   -3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511   -4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901   -6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2732   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8758    3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    5.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5288    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486  -10.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1986    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7111    4.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0
  1 43  1  0
  2 35  1  0
  2 49  1  0
  3 33  2  0
  4 39  2  0
  5 42  2  0
  6 50  1  0
  7 54  2  0
  8 65  1  0
  8 67  1  0
  9 65  2  0
 10 78  2  0
 11 79  2  0
 12 85  2  0
 13 90  2  0
 14 91  2  0
 15 92  2  0
 16 27  1  0
 16 31  1  0
 16 33  1  0
 17 34  1  0
 17 42  1  0
 17 45  1  0
 18 39  1  0
 18 46  1  0
 19 44  1  0
 19 54  1  0
 20 56  1  0
 20 64  1  0
 20 65  1  0
 21 73  1  0
 21 78  1  0
 22 71  1  0
 22 85  1  0
 23 76  1  0
 23 79  1  0
 24 89  1  0
 24 90  1  0
 24 91  1  0
 25 87  1  0
 25 92  1  0
 26 92  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 32  1  0
 30 31  1  0
 32 38  1  0
 32 39  1  0
 33 36  1  0
 34 35  1  0
 34 37  1  0
 35 36  1  0
 37 40  1  0
 37 41  1  0
 40 47  1  0
 42 44  1  0
 44 48  1  0
 46 50  1  0
 46 51  1  0
 48 52  1  0
 48 53  1  0
 50 55  1  0
 54 56  1  0
 55 58  2  0
 55 59  1  0
 56 57  1  0
 57 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  2  0
 62 66  2  0
 63 66  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 74  1  0
 70 75  2  0
 71 72  1  0
 71 78  1  0
 72 81  1  0
 72 82  1  0
 73 77  1  0
 73 79  1  0
 74 76  2  0
 75 76  1  0
 77 80  1  0
 80 87  1  0
 83 84  1  0
 83 85  1  0
 84 86  1  0
 86 88  1  0
 88 89  1  0
 90 93  1  0
 91 94  1  0
 93 94  2  0
M  END
>  <s_m_entry_id>  (1) 
38

>  <s_m_entry_name>  (1) 
vedotin_Mc-Val-Cit-MMAE.1

>  <i_f3d_flags>  (1) 
0

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

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

>  <s_m_Source_File>  (1) 
vedotin_Mc-Val-Cit-MMAE.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

$$$$
