Lorvotuzumab mertansine
     RDKit          2D

 65 69  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (1) 
49

>  <s_m_entry_name>  (1) 
mertansine.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
129896988

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1840

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
16

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vABkAAAAAAAAAAAAEgAAAWAAAAA8QAAAAAAAAAABAAAAHgYUCAAADX7l2CayzoPQBgCIAiXSWACCCAAhJkAoiAGOb4kPJjfFs7vPcChn9jnb6Af//P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-methyl-2-oxo-ethyl]-methyl-amino]-3-oxo-propyl]disulfanyl]pentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2<I>S</I>)-1-[[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

>  <PUBCHEM_IUPAC_NAME>  (1) 
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-oxidanylidene-propyl]disulfanyl]pentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-keto-1-methyl-ethyl]-methyl-amino]-3-keto-propyl]disulfanyl]valeric acid succinimido ester

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C44H59ClN4O14S2/c1-24-11-10-12-32(59-9)44(57)23-31(60-42(56)46-44)26(3)40-43(5,62-40)33(22-37(53)48(7)29-20-28(19-24)21-30(58-8)39(29)45)61-41(55)27(4)47(6)34(50)17-18-64-65-25(2)13-16-38(54)63-49-35(51)14-15-36(49)52/h10-12,20-21,25-27,31-33,40,57H,13-19,22-23H2,1-9H3,(H,46,56)/b12-10+,24-11+/t25?,26-,27+,31+,32-,33+,40+,43+,44+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
ZMOVORWFEGTIJA-MUZJBSEYSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
966.3157726

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C44H59ClN4O14S2

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
967.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)C)OC)(NC(=O)O2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
271

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
966.3157726

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
65

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
8

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
2

>  <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) 
36  20  5
22  27  5
23  66  6
24  28  6
26  69  6
38  43  8
38  44  8
43  48  8
44  51  8
48  53  8
25  5  6
51  53  8
57  59  3
31  7  6
32  8  6

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

>  <s_m_Source_File>  (1) 
mertansine.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
0.99990000499975

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
32.781172

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
SPP-DM1-1

>  <s_m_job_name>  (1) 
ligprep_15

>  <i_f3d_flags>  (1) 
0

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <PUBCHEM_XLOGP3>  (1) 
2.3

$$$$
