Mirvetuximab Soravtansine
                    3D
 Schrodinger Suite 2023-1.
125128  0  0  1  0            999 V2000
   -2.2070    1.9688   -5.6888 Cl  0  0  0  0  0  0
   -4.3664    1.3931   -2.6689 S   0  0  0  0  0  0
   -4.5624    3.1769   -1.6840 S   0  0  0  0  0  0
   -2.1837    6.8702    1.3944 S   0  0  0  0  0  0
    5.6874    1.5423   -3.7331 O   0  0  0  0  0  0
    2.8275    0.5855   -1.8884 O   0  0  0  0  0  0
    6.9828    3.0319    0.8524 O   0  0  0  0  0  0
    3.4294    2.5745    1.8165 O   0  0  0  0  0  0
    2.7595    5.0851    2.9154 O   0  0  0  0  0  0
    0.6035    1.9018   -2.9001 O   0  0  0  0  0  0
    7.5542    3.5002    2.9506 O   0  0  0  0  0  0
    2.6209   -1.7026   -1.9736 O   0  0  0  0  0  0
   -0.4848   -1.7133   -1.0991 O   0  0  0  0  0  0
   -3.9437    4.1965   -4.9948 O   0  0  0  0  0  0
   -3.0798    7.2231    2.7479 O   0  0  0  0  0  0
   -2.2933    8.0038    0.4700 O   0  0  0  0  0  0
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    5.3443    3.8265    2.3410 N   0  0  0  0  0  0
    0.6615    2.7177   -5.0188 N   0  0  0  0  0  0
    0.5032    0.0756   -0.0936 N   0  0  0  0  0  0
   -5.3831    5.2614    1.8690 N   0  0  0  0  0  0
    4.4348    1.8455   -3.1612 C   0  0  2  0  0  0
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    6.4968    2.4862   -1.5266 C   0  0  1  0  0  0
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    4.7055    3.5207    0.0229 C   0  0  0  0  0  0
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    4.1692    3.7327    1.4690 C   0  0  1  0  0  0
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    1.8794   -0.4907    0.0052 C   0  0  2  0  0  0
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M  END
> <s_m_entry_id>
11

> <s_m_entry_name>
soravtansine_sulfo-SPDB-DM4.1

> <PUBCHEM_COMPOUND_CID>
91810695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1890

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABkAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABoKIAiXSWHDCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-amino-4-[[4-[[(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]-1,1-dimethyl-4-oxo-butyl]disulfanyl]-1-oxo-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-amino-4-[[5-[[(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]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-oxo-2-butanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-amino-4-[[5-[[(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]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-oxobutane-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1-amino-4-[[5-[[(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]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-oxobutane-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-azanyl-4-[[5-[[(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]-2-methyl-5-oxidanylidene-pentan-2-yl]disulfanyl]-1-oxidanylidene-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amino-4-[[4-[[(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]-4-keto-1,1-dimethyl-butyl]disulfanyl]-1-keto-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H61ClN4O14S3/c1-23-12-11-13-31(58-10)42(53)22-29(59-39(52)45-42)24(2)36-41(6,61-36)32(21-34(49)47(8)27-19-26(18-23)20-28(57-9)35(27)43)60-38(51)25(3)46(7)33(48)14-16-40(4,5)63-62-17-15-30(37(44)50)64(54,55)56/h11-13,19-20,24-25,29-32,36,53H,14-18,21-22H2,1-10H3,(H2,44,50)(H,45,52)(H,54,55,56)/b13-11+,23-12+/t24-,25+,29+,30?,31-,32+,36+,41+,42+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOHXWSHGANNQGO-DSIKUUPMSA-N

> <PUBCHEM_EXACT_MASS>
976.3034938

> <PUBCHEM_MOLECULAR_FORMULA>
C42H61ClN4O14S3

> <PUBCHEM_MOLECULAR_WEIGHT>
977.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
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)CCC(C)(C)SSCCC(C(=O)N)S(=O)(=O)O)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
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)CCC(C)(C)SSCCC(C(=O)N)S(=O)(=O)O)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
976.3034938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
37  21  5
23  28  5
24  65  6
25  29  6
27  68  6
39  44  8
39  45  8
44  49  8
45  53  8
49  54  8
53  54  8
26  6  6
63  62  3
32  8  6
33  9  6

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

> <s_m_Source_File>
soravtansine_sulfo-SPDB-DM4.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
10.204048

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mirvetuximab Soravtansine-1

> <s_m_job_name>
ligprep_14

> <PUBCHEM_XLOGP3>
1.8

$$$$
