cBR96-Phe-Lys-MMAE
     RDKit          2D

 96100  0  0  1  0  0  0  0  0999 V2000
  -10.5091   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -1.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5435   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9430   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247    2.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5779   -6.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    7.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    4.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434   -2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2872    7.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2508    2.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096    1.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    2.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5043   -2.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    5.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    6.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8808    4.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9527    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7878    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4699   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8608    3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4528    3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9479   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3303    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9086    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4651   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0263   -2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0215   -4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0607   -5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4994   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853    7.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    6.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5827   -5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    7.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    8.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6219   -6.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   -3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    9.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    9.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5875   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    4.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6267   -4.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6697    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8828    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2753    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    4.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2480    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1505    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3025    4.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -1.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585   -3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -2.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040   -6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908   -8.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191   -7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323   -6.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530   -5.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2474   -7.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -8.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -9.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -3.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  1 36  1  0
  2 28  1  0
  2 42  1  0
  3 26  2  0
  4 32  2  0
  5 35  2  0
  6 43  1  0
  7 47  2  0
  8 58  1  0
  8 60  1  0
  9 58  2  0
 10 69  2  0
 11 73  2  0
 12 74  2  0
 13 20  1  0
 13 24  1  0
 13 26  1  0
 14 27  1  0
 14 35  1  0
 14 38  1  0
 15 32  1  0
 15 39  1  0
 16 37  1  0
 16 47  1  0
 17 49  1  0
 17 57  1  0
 17 58  1  0
 18 66  1  0
 18 90  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 25 31  1  0
 25 32  1  0
 26 29  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 33  1  0
 30 34  1  0
 33 40  1  0
 35 37  1  0
 37 41  1  0
 39 43  1  0
 39 44  1  0
 41 45  1  0
 41 46  1  0
 43 48  1  0
 47 49  1  0
 48 51  2  0
 48 52  1  0
 49 50  1  0
 50 53  1  0
 50 54  1  0
 51 55  1  0
 52 56  2  0
 55 59  2  0
 56 59  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 62 64  1  0
 63 65  2  0
 64 66  2  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 68 70  1  0
 69 77  1  0
 70 71  1  0
 71 72  1  0
 73 75  1  0
 74 76  1  0
 75 76  2  0
 77 78  1  0
 78 79  1  0
 78 82  1  0
 79 80  1  0
 79 89  2  0
 80 81  1  0
 81 90  1  0
 81 91  1  0
 82 83  1  0
 83 88  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 90 96  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
23

>  <s_m_entry_name>  (1) 
Structure23

>  <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_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

>  <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

>  <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_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

$$$$
