M9346A Sulfo-SPDB DM4
     RDKit          2D

 64 67  0  0  1  0  0  0  0  0999 V2000
    6.8373   -5.7119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796    0.5846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4025    1.5418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2329   -2.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    5.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    6.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9833   -4.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    8.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -4.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7857   -5.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5569    3.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8946    1.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9105    1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3086   -2.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    6.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -3.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -4.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8324   -0.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4017   -3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    6.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2934   -4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1390   -6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8171   -2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6638    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8788   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2481    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4631   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0
  2  3  1  0
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  3 61  1  0
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  7 27  1  0
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  8 32  1  0
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M  END
>  <s_m_entry_id>  (1) 
21

>  <s_m_entry_name>  (1) 
soravtansine_sulfo-SPDB-DM4.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
91810695

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1890

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
16

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vABkAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABoKIAiXSWHDCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
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) 
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) 
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) 
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) 
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) 
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>  (1) 
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>  (1) 
ZOHXWSHGANNQGO-DSIKUUPMSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
976.3034938

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C42H61ClN4O14S3

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
977.6

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

>  <PUBCHEM_CACTVS_TPSA>  (1) 
313

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
976.3034938

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
64

>  <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) 
6

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

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

>  <s_m_Source_File>  (1) 
soravtansine_sulfo-SPDB-DM4.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
10.204048

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Mirvetuximab Soravtansine-1

>  <s_m_job_name>  (1) 
ligprep_14

>  <PUBCHEM_XLOGP3>  (1) 
1.8

$$$$
