M9346A Sulfo-SPDB DM4
                    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
   -0.8777    6.3720    1.8370 O   0  0  0  0  0  0
   -5.3229    6.1069   -0.2043 O   0  0  0  0  0  0
    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
    5.6419    1.4796   -2.3322 C   0  0  2  0  0  0
    6.4968    2.4862   -1.5266 C   0  0  1  0  0  0
    3.3452    0.7412   -3.2129 C   0  0  2  0  0  0
    5.9609    2.6144   -0.0684 C   0  0  2  0  0  0
    3.9552    3.3055   -3.3239 C   0  0  0  0  0  0
    7.9702    2.0298   -1.5937 C   0  0  0  0  0  0
    4.7055    3.5207    0.0229 C   0  0  0  0  0  0
    2.2494    0.8845   -4.3131 C   0  0  0  0  0  0
    4.1692    3.7327    1.4690 C   0  0  1  0  0  0
    3.2650    4.9946    1.5816 C   0  0  1  0  0  0
    1.0979    1.8853   -4.0308 C   0  0  0  0  0  0
    6.6587    3.4363    2.1128 C   0  0  0  0  0  0
    2.4708   -0.6245   -1.3936 C   0  0  0  0  0  0
    1.8794   -0.4907    0.0052 C   0  0  2  0  0  0
    2.1433    5.0802    0.5478 C   0  0  0  0  0  0
   -0.3125    3.6931   -4.7397 C   0  0  0  0  0  0
    1.1602    2.6605   -6.3947 C   0  0  0  0  0  0
    1.9267   -1.8044    0.8251 C   0  0  0  0  0  0
    2.0140    6.0875   -0.3343 C   0  0  0  0  0  0
    2.3380    6.3824    3.3200 C   0  0  0  0  0  0
    0.1033    4.9015   -4.1755 C   0  0  0  0  0  0
   -1.6753    3.4693   -4.9977 C   0  0  0  0  0  0
    0.4421    1.4759    0.3513 C   0  0  0  0  0  0
   -0.5653   -0.5616   -0.6660 C   0  0  0  0  0  0
    0.9866    6.1371   -1.3608 C   0  0  0  0  0  0
   -0.8294    5.8766   -3.8197 C   0  0  0  0  0  0
   -0.3818    7.2146   -3.2297 C   0  0  0  0  0  0
    0.6714    7.2200   -2.1127 C   0  0  0  0  0  0
   -1.9203    0.1716   -0.7780 C   0  0  0  0  0  0
   -2.6187    4.4629   -4.6978 C   0  0  0  0  0  0
   -2.1788    5.6642   -4.1146 C   0  0  0  0  0  0
   -3.0908   -0.6940   -1.3133 C   0  0  0  0  0  0
    1.2774    8.6036   -1.8966 C   0  0  0  0  0  0
   -4.4671    0.0182   -1.4608 C   0  0  0  0  0  0
   -5.0036    0.4588   -0.0769 C   0  0  0  0  0  0
   -5.4711   -1.0046   -2.0380 C   0  0  0  0  0  0
   -4.9355    5.1830   -4.7288 C   0  0  0  0  0  0
   -2.8901    3.5774   -1.1127 C   0  0  0  0  0  0
   -2.6333    5.0228   -0.6483 C   0  0  0  0  0  0
   -3.2098    5.4161    0.7363 C   0  0  2  0  0  0
   -4.7341    5.6188    0.7582 C   0  0  0  0  0  0
    5.6934    0.4700   -1.9201 H   0  0  0  0  0  0
    6.4743    3.4674   -1.9986 H   0  0  0  0  0  0
    3.8918   -0.1709   -3.4634 H   0  0  0  0  0  0
    5.6668    1.6128    0.2509 H   0  0  0  0  0  0
    3.1563    3.5503   -2.6245 H   0  0  0  0  0  0
    4.7519    4.0340   -3.1876 H   0  0  0  0  0  0
    3.5655    3.4686   -4.3283 H   0  0  0  0  0  0
    8.1176    1.0760   -1.0853 H   0  0  0  0  0  0
    8.3002    1.9091   -2.6263 H   0  0  0  0  0  0
    8.6373    2.7588   -1.1325 H   0  0  0  0  0  0
    4.9429    4.4828   -0.4345 H   0  0  0  0  0  0
    3.9089    3.0951   -0.5853 H   0  0  0  0  0  0
    2.7551    1.0847   -5.2560 H   0  0  0  0  0  0
    1.7724   -0.0873   -4.4454 H   0  0  0  0  0  0
    3.9269    5.8500    1.4189 H   0  0  0  0  0  0
    5.1547    4.1188    3.2887 H   0  0  0  0  0  0
    3.4070    2.5090    2.7741 H   0  0  0  0  0  0
    2.5008    0.2154    0.5595 H   0  0  0  0  0  0
    1.4308    4.2684    0.5485 H   0  0  0  0  0  0
    0.5673    3.2893   -7.0607 H   0  0  0  0  0  0
    2.1931    3.0071   -6.4420 H   0  0  0  0  0  0
    1.1166    1.6423   -6.7835 H   0  0  0  0  0  0
    2.9566   -2.1202    0.9954 H   0  0  0  0  0  0
    1.4676   -1.6671    1.8046 H   0  0  0  0  0  0
    1.4131   -2.6334    0.3379 H   0  0  0  0  0  0
    2.7521    6.8738   -0.2952 H   0  0  0  0  0  0
    1.9287    6.3335    4.3289 H   0  0  0  0  0  0
    3.1773    7.0789    3.3346 H   0  0  0  0  0  0
    1.5664    6.7873    2.6661 H   0  0  0  0  0  0
    1.1550    5.0720   -3.9927 H   0  0  0  0  0  0
   -0.5171    1.9664    0.1997 H   0  0  0  0  0  0
    0.6780    1.5370    1.4140 H   0  0  0  0  0  0
    1.1872    2.0649   -0.1847 H   0  0  0  0  0  0
    0.4692    5.2103   -1.5571 H   0  0  0  0  0  0
   -0.0096    7.8134   -4.0623 H   0  0  0  0  0  0
   -1.2490    7.7416   -2.8280 H   0  0  0  0  0  0
   -2.1814    0.5509    0.2095 H   0  0  0  0  0  0
   -1.7684    1.0137   -1.4517 H   0  0  0  0  0  0
   -2.8835    6.4458   -3.8740 H   0  0  0  0  0  0
   -2.8061   -1.0945   -2.2888 H   0  0  0  0  0  0
   -3.2104   -1.5620   -0.6614 H   0  0  0  0  0  0
    0.4891    9.3547   -1.8338 H   0  0  0  0  0  0
    1.8646    8.6892   -0.9842 H   0  0  0  0  0  0
    1.9271    8.8605   -2.7333 H   0  0  0  0  0  0
   -5.1015   -0.3884    0.6033 H   0  0  0  0  0  0
   -4.3522    1.1843    0.4090 H   0  0  0  0  0  0
   -5.9883    0.9207   -0.1613 H   0  0  0  0  0  0
   -5.5844   -1.8729   -1.3871 H   0  0  0  0  0  0
   -6.4613   -0.5645   -2.1662 H   0  0  0  0  0  0
   -5.1539   -1.3729   -3.0148 H   0  0  0  0  0  0
   -5.9134    4.7937   -5.0110 H   0  0  0  0  0  0
   -4.9775    5.4390   -3.6691 H   0  0  0  0  0  0
   -4.7606    6.0900   -5.3089 H   0  0  0  0  0  0
   -2.6241    2.8886   -0.3130 H   0  0  0  0  0  0
   -2.2172    3.3570   -1.9421 H   0  0  0  0  0  0
   -1.5518    5.1353   -0.6036 H   0  0  0  0  0  0
   -2.9513    5.7352   -1.4101 H   0  0  0  0  0  0
   -2.9743    4.6056    1.4280 H   0  0  0  0  0  0
   -3.9174    7.6615    2.5027 H   0  0  0  0  0  0
   -6.3837    5.3816    1.9291 H   0  0  0  0  0  0
   -4.8825    4.8609    2.6487 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
21

> <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

$$$$
