EV20/MMAF
                    3D
 Structure written by MMmdl.
142144  0  0  1  0            999 V2000
    2.6930   -0.4732   -6.3885 O   0  0  0  0  0  0
    1.1362    0.7705   -2.0622 O   0  0  0  0  0  0
    3.1857   -0.6846   -3.5840 O   0  0  0  0  0  0
    0.4510   -0.4573   -8.6067 O   0  0  0  0  0  0
   -0.7037   -2.3377    0.0630 O   0  0  0  0  0  0
   -2.3992   -1.2201   -2.8633 O   0  0  0  0  0  0
   -2.9513   -0.3500   -8.4090 O   0  0  0  0  0  0
   -3.6851   -0.9530  -10.4905 O   0  0  0  0  0  0
   -5.7957   -0.8664   -2.8260 O   0  0  0  0  0  0
   -5.6355   -1.5752    4.6146 O   0  0  0  0  0  0
   -9.4166   -4.1152    4.2214 O   0  0  0  0  0  0
    2.1810   -2.6625   -4.0542 N   0  0  0  0  0  0
   -0.3867   -0.0823    0.2229 N   0  0  0  0  0  0
   -0.9628   -2.2103   -8.3495 N   0  0  0  0  0  0
   -3.3151   -2.0216   -0.9467 N   0  0  0  0  0  0
   -5.4261   -3.1183   -2.8244 N   0  0  0  0  0  0
   -7.4451   -2.9146    4.0914 N   0  0  0  0  0  0
    2.6914   -2.7924   -5.4359 C   0  0  1  0  0  0
    2.4040   -4.2625   -5.7912 C   0  0  0  0  0  0
    2.1228   -1.7801   -6.4914 C   0  0  1  0  0  0
    2.1921   -4.9533   -4.4585 C   0  0  0  0  0  0
    1.5219   -3.8909   -3.5927 C   0  0  0  0  0  0
    0.5600   -1.6411   -6.5083 C   0  0  1  0  0  0
    1.1075   -0.1160    0.2521 C   0  0  2  0  0  0
    2.4408   -1.6056   -3.2441 C   0  0  0  0  0  0
    1.7630   -0.1588   -1.1733 C   0  0  1  0  0  0
    1.7492   -1.5496   -1.8632 C   0  0  0  0  0  0
    1.7560   -1.0720    1.3218 C   0  0  2  0  0  0
   -0.0156   -0.5729   -5.5433 C   0  0  0  0  0  0
    0.0115   -1.3855   -7.9263 C   0  0  0  0  0  0
    1.1378   -0.8805    2.7356 C   0  0  0  0  0  0
    3.2968   -0.9356    1.3743 C   0  0  0  0  0  0
   -1.1701   -1.1960    0.1000 C   0  0  0  0  0  0
   -2.7279   -1.0726    0.0077 C   0  0  2  0  0  0
   -0.9269    1.2865    0.1880 C   0  0  0  0  0  0
    4.0498   -0.3450   -6.7951 C   0  0  0  0  0  0
    1.5456   -1.9379    3.7758 C   0  0  0  0  0  0
   -3.3848   -1.2768    1.4179 C   0  0  0  0  0  0
   -1.7157   -2.0703   -9.6024 C   0  0  1  0  0  0
    1.6105    2.1085   -1.9753 C   0  0  0  0  0  0
   -3.1497   -0.1061    2.3908 C   0  0  0  0  0  0
   -3.0600   -2.6193    2.1109 C   0  0  0  0  0  0
   -2.1223   -3.4742  -10.1157 C   0  0  0  0  0  0
   -3.9494   -3.1083   -3.0458 C   0  0  2  0  0  0
   -3.1253   -2.0254   -2.2789 C   0  0  0  0  0  0
   -3.5936   -3.2259   -4.5655 C   0  0  0  0  0  0
   -2.9004   -1.0678   -9.5715 C   0  0  0  0  0  0
   -2.9194   -4.3430   -9.1524 C   0  0  0  0  0  0
   -2.1314   -3.6325   -4.8125 C   0  0  0  0  0  0
   -3.9782   -2.0120   -5.4353 C   0  0  0  0  0  0
   -6.2191   -2.0137   -2.6756 C   0  0  0  0  0  0
   -5.9953   -4.4711   -2.7768 C   0  0  0  0  0  0
   -2.2550   -5.2706   -8.3210 C   0  0  0  0  0  0
   -4.3047   -4.1382   -8.9749 C   0  0  0  0  0  0
   -7.7087   -2.1552   -2.2914 C   0  0  0  0  0  0
   -7.9934   -1.7509   -0.8270 C   0  0  0  0  0  0
   -7.3526   -2.6775    0.2272 C   0  0  0  0  0  0
   -2.9723   -6.0097   -7.3896 C   0  0  0  0  0  0
   -5.0027   -4.8815   -8.0323 C   0  0  0  0  0  0
   -4.3408   -5.8179   -7.2485 C   0  0  0  0  0  0
   -7.7024   -2.2799    1.6701 C   0  0  0  0  0  0
   -7.0848   -3.2390    2.7046 C   0  0  0  0  0  0
   -6.6958   -2.1346    4.8925 C   0  0  0  0  0  0
   -8.5520   -3.3810    4.7001 C   0  0  0  0  0  0
   -7.4005   -2.0945    6.1355 C   0  0  0  0  0  0
   -8.5060   -2.8364    6.0207 C   0  0  0  0  0  0
    3.7714   -2.6587   -5.3776 H   0  0  0  0  0  0
    1.4889   -4.3587   -6.3766 H   0  0  0  0  0  0
    3.2000   -4.7053   -6.3905 H   0  0  0  0  0  0
    2.4310   -2.1795   -7.4619 H   0  0  0  0  0  0
    1.5981   -5.8650   -4.5322 H   0  0  0  0  0  0
    3.1543   -5.2321   -4.0247 H   0  0  0  0  0  0
    1.6872   -4.1160   -2.5383 H   0  0  0  0  0  0
    0.4620   -3.8549   -3.8384 H   0  0  0  0  0  0
    0.1475   -2.5956   -6.1864 H   0  0  0  0  0  0
    1.3958    0.8651    0.6312 H   0  0  0  0  0  0
    2.8124    0.1281   -1.0779 H   0  0  0  0  0  0
    0.7144   -1.8629   -1.9950 H   0  0  0  0  0  0
    2.2275   -2.2850   -1.2173 H   0  0  0  0  0  0
    1.5598   -2.1024    1.0282 H   0  0  0  0  0  0
   -1.0988   -0.4861   -5.6440 H   0  0  0  0  0  0
    0.1623   -0.8214   -4.5002 H   0  0  0  0  0  0
    0.4004    0.4183   -5.7277 H   0  0  0  0  0  0
    1.3823    0.1132    3.1136 H   0  0  0  0  0  0
    0.0516   -0.9089    2.6743 H   0  0  0  0  0  0
    3.5981    0.0845    1.6150 H   0  0  0  0  0  0
    3.7412   -1.5950    2.1187 H   0  0  0  0  0  0
    3.7638   -1.2071    0.4283 H   0  0  0  0  0  0
   -3.0255   -0.1030   -0.3879 H   0  0  0  0  0  0
   -1.9674    1.3688    0.4876 H   0  0  0  0  0  0
   -0.3784    1.9306    0.8757 H   0  0  0  0  0  0
   -0.8370    1.7092   -0.8118 H   0  0  0  0  0  0
    4.3420    0.7031   -6.7349 H   0  0  0  0  0  0
    4.7275   -0.9082   -6.1544 H   0  0  0  0  0  0
    4.1900   -0.6685   -7.8274 H   0  0  0  0  0  0
   -1.2741   -2.9531   -7.7404 H   0  0  0  0  0  0
    0.9817   -1.8051    4.6993 H   0  0  0  0  0  0
    1.3470   -2.9468    3.4128 H   0  0  0  0  0  0
    2.6017   -1.8728    4.0348 H   0  0  0  0  0  0
   -4.4641   -1.2892    1.2545 H   0  0  0  0  0  0
   -1.0330   -1.6626  -10.3502 H   0  0  0  0  0  0
    1.0414    2.7385   -2.6584 H   0  0  0  0  0  0
    1.4989    2.5175   -0.9709 H   0  0  0  0  0  0
    2.6611    2.1713   -2.2622 H   0  0  0  0  0  0
   -3.9313   -2.7116   -0.5433 H   0  0  0  0  0  0
   -2.0928    0.0364    2.6115 H   0  0  0  0  0  0
   -3.5393    0.8265    1.9831 H   0  0  0  0  0  0
   -3.6571   -0.2751    3.3399 H   0  0  0  0  0  0
   -2.0115   -2.6840    2.4024 H   0  0  0  0  0  0
   -3.6524   -2.7453    3.0169 H   0  0  0  0  0  0
   -3.2799   -3.4656    1.4601 H   0  0  0  0  0  0
   -2.7158   -3.3704  -11.0254 H   0  0  0  0  0  0
   -1.2275   -4.0177  -10.4221 H   0  0  0  0  0  0
   -3.5773   -4.0231   -2.5808 H   0  0  0  0  0  0
   -4.1877   -4.0550   -4.9499 H   0  0  0  0  0  0
   -1.4306   -2.8725   -4.4767 H   0  0  0  0  0  0
   -1.8904   -4.5611   -4.2949 H   0  0  0  0  0  0
   -1.9451   -3.7920   -5.8733 H   0  0  0  0  0  0
   -3.4517   -1.1031   -5.1505 H   0  0  0  0  0  0
   -3.7457   -2.2035   -6.4830 H   0  0  0  0  0  0
   -5.0470   -1.8079   -5.3819 H   0  0  0  0  0  0
   -6.3749   -4.6933   -1.7791 H   0  0  0  0  0  0
   -6.8119   -4.5762   -3.4921 H   0  0  0  0  0  0
   -5.2597   -5.2366   -3.0264 H   0  0  0  0  0  0
   -1.1877   -5.4120   -8.4083 H   0  0  0  0  0  0
   -4.8281   -3.4054   -9.5712 H   0  0  0  0  0  0
   -8.2730   -1.4946   -2.9514 H   0  0  0  0  0  0
   -8.1174   -3.1452   -2.4854 H   0  0  0  0  0  0
   -3.6803    0.2739   -8.3952 H   0  0  0  0  0  0
   -7.6712   -0.7216   -0.6578 H   0  0  0  0  0  0
   -9.0744   -1.7431   -0.6791 H   0  0  0  0  0  0
   -7.6794   -3.7028    0.0476 H   0  0  0  0  0  0
   -6.2678   -2.6776    0.1114 H   0  0  0  0  0  0
   -2.4622   -6.7267   -6.7633 H   0  0  0  0  0  0
   -6.0639   -4.7270   -7.9046 H   0  0  0  0  0  0
   -4.8903   -6.3899   -6.5155 H   0  0  0  0  0  0
   -7.3508   -1.2641    1.8583 H   0  0  0  0  0  0
   -8.7875   -2.2682    1.7852 H   0  0  0  0  0  0
   -5.9999   -3.2459    2.5881 H   0  0  0  0  0  0
   -7.3914   -4.2615    2.4776 H   0  0  0  0  0  0
   -7.0821   -1.5523    7.0138 H   0  0  0  0  0  0
   -9.2466   -3.0046    6.7889 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
58

> <s_m_entry_name>
mafodotin_Mc-MMAF.1

> <PUBCHEM_COMPOUND_CID>
56949327

> <PUBCHEM_HEAVY_ATOM_COUNT>
66

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <chiral flag>
1

> <version>
0

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

> <s_m_Source_File>
mafodotin_Mc-MMAF.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.875652

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Belantamab mafodotin-1

> <s_m_job_name>
ligprep_20

> <i_f3d_flags>
0

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGACCAAAgAAAIiIGIAMgKYDaAkTGVYAAmtiCYiYec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]-methylamino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-maleimidohexanoyl(methyl)amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H76N6O11/c1-12-32(6)44(37(65-10)29-41(59)54-27-19-22-36(54)45(66-11)33(7)46(60)50-35(49(63)64)28-34-20-15-13-16-21-34)53(9)48(62)42(30(2)3)51-47(61)43(31(4)5)52(8)38(56)23-17-14-18-26-55-39(57)24-25-40(55)58/h13,15-16,20-21,24-25,30-33,35-37,42-45H,12,14,17-19,22-23,26-29H2,1-11H3,(H,50,60)(H,51,61)(H,63,64)/t32-,33+,35-,36-,37+,42-,43-,44-,45+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORFNVPGICPYLJV-YTVPMEHESA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
924.55720726

> <PUBCHEM_MOLECULAR_FORMULA>
C49H76N6O11

> <PUBCHEM_MOLECULAR_WEIGHT>
925.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=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](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O

> <PUBCHEM_CACTVS_TPSA>
212

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
924.55720726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
20  1  6
24  13  6
39  14  6
34  15  5
44  16  6
18  67  5
26  2  6
23  29  6
28  32  5
48  53  8
48  54  8
53  58  8
54  59  8
58  60  8
59  60  8

$$$$
