MF-BTX-MMAE
     RDKit          2D

 97100  0  0  1  0  0  0  0  0999 V2000
  -10.9859   -0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829   -0.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4662   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8953    2.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4865   -6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797    7.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    3.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    4.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040   -6.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6268   -3.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884  -11.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    2.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    2.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1045   -2.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    5.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    6.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -3.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -2.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -9.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236  -11.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2290    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9647    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8542    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9488    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5853    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3476    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1197    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2159    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9727   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6111   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    4.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7296   -3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393    5.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8613   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2230   -3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    7.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6709    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    6.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3679   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    7.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4997   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7428   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    9.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    9.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062   -5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494   -3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3811   -4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968   -4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -5.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -4.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512   -0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2828   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5232   -2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3703    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200  -10.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8019    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3371    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5615    5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1128    0.2286    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.8895    6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3211    7.0993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  1 40  1  0
  2 32  1  0
  2 46  1  0
  3 30  2  0
  4 36  2  0
  5 39  2  0
  6 47  1  0
  7 51  2  0
  8 62  1  0
  8 64  1  0
  9 62  2  0
 10 75  2  0
 11 76  2  0
 12 82  2  0
 13 87  2  0
 14 24  1  0
 14 28  1  0
 14 30  1  0
 15 31  1  0
 15 39  1  0
 15 42  1  0
 16 36  1  0
 16 43  1  0
 17 41  1  0
 17 51  1  0
 18 53  1  0
 18 61  1  0
 18 62  1  0
 19 70  1  0
 19 75  1  0
 20 68  1  0
 20 82  1  0
 21 73  1  0
 21 76  1  0
 22 84  1  0
 22 87  1  0
 23 87  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 29  1  0
 27 28  1  0
 29 35  1  0
 29 36  1  0
 30 33  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 34 37  1  0
 34 38  1  0
 37 44  1  0
 39 41  1  0
 41 45  1  0
 43 47  1  0
 43 48  1  0
 45 49  1  0
 45 50  1  0
 47 52  1  0
 51 53  1  0
 52 55  2  0
 52 56  1  0
 53 54  1  0
 54 57  1  0
 54 58  1  0
 55 59  1  0
 56 60  2  0
 59 63  2  0
 60 63  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 66 71  1  0
 67 72  2  0
 68 69  1  0
 68 75  1  0
 69 78  1  0
 69 79  1  0
 70 74  1  0
 70 76  1  0
 71 73  2  0
 72 73  1  0
 74 77  1  0
 77 84  1  0
 80 81  1  0
 80 82  1  0
 81 83  1  0
 83 85  1  0
 85 86  1  0
 86 88  1  0
 88 93  1  0
 88 89  2  0
 89 90  1  0
 90 91  2  0
 90 94  1  0
 91 92  1  0
 92 93  2  0
 92 96  1  0
 94 95  1  0
 96 97  1  0
M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
92

>  <s_m_entry_name>  (1) 
Structure92

>  <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

$$$$
