Cantuzumab ravtansine
                    3D
 Structure written by MMmdl.
121124  0  0  1  0            999 V2000
    0.3194   -3.0506   -3.9593 S   0  0  0  0  0  0
    2.1016   -3.1614   -4.3057 C   0  0  0  0  0  0
    2.9469   -4.0474   -3.3739 C   0  0  0  0  0  0
    4.4424   -4.1309   -3.7580 C   0  0  0  0  0  0
    4.7249   -4.8446   -5.0891 C   0  0  0  0  0  0
    5.7107   -4.3567   -5.8448 N   0  0  0  0  0  0
    4.0731   -5.8287   -5.4322 O   0  0  0  0  0  0
    2.9783   -0.8791   -0.0532 C   0  0  0  0  0  0
    1.1563   -0.0186    1.3476 N   0  0  0  0  0  0
    2.8321    0.1783   -0.8953 O   0  0  0  0  0  0
    2.5537   -0.5521    1.3730 C   0  0  2  0  0  0
    0.0484   -0.8064    1.1878 C   0  0  0  0  0  0
    3.4218   -1.9844   -0.3676 O   0  0  0  0  0  0
   -1.0799   -0.3288    1.0413 O   0  0  0  0  0  0
    0.9958    1.4502    1.3687 C   0  0  0  0  0  0
    0.1734   -2.3517    1.2441 C   0  0  0  0  0  0
    3.5896    0.4011    2.0229 C   0  0  0  0  0  0
    4.6527    4.0845   -5.8717 C   0  0  2  0  0  0
    4.2674    5.4821   -6.0722 N   0  0  0  0  0  0
    3.6924    6.3845   -5.1866 C   0  0  0  0  0  0
    3.7777    4.6551   -3.4534 C   0  0  2  0  0  0
    4.8168    3.8952   -4.3292 C   0  0  0  0  0  0
    2.3861    3.9595   -3.3215 C   0  0  2  0  0  0
    3.6379    6.0269   -3.8707 O   0  0  0  0  0  0
    5.9502    3.7112   -6.6502 C   0  0  1  0  0  0
    6.4672    1.2697   -7.2922 C   0  0  0  0  0  0
    3.3048    7.5073   -5.4975 O   0  0  0  0  0  0
    8.1889   -0.3226   -6.4268 C   0  0  0  0  0  0
    6.9704   -0.0483   -6.9469 C   0  0  0  0  0  0
    6.4458    2.2866   -6.4084 C   0  0  0  0  0  0
    3.6012    3.2543   -6.3251 O   0  0  0  0  0  0
    8.5039   -1.7050   -5.8604 C   0  0  0  0  0  0
    1.3328    4.8800   -2.6648 C   0  0  0  0  0  0
    5.7646    4.0100   -8.0389 O   0  0  0  0  0  0
    9.3205    0.6923   -6.2880 C   0  0  0  0  0  0
    6.9562    4.2363   -8.7843 C   0  0  0  0  0  0
    4.1917    4.7087   -2.4455 H   0  0  0  0  0  0
    2.4106    1.2626   -3.0531 C   0  0  2  0  0  0
    2.4818    2.6607   -2.4792 C   0  0  2  0  0  0
    1.3203    1.8701   -2.4086 O   0  0  0  0  0  0
    3.0962    0.0895   -2.2987 C   0  0  1  0  0  0
    4.6017   -0.1090   -2.6484 C   0  0  0  0  0  0
    5.6403    0.6471   -1.7797 C   0  0  0  0  0  0
    6.8456    0.0625   -1.5203 N   0  0  0  0  0  0
    7.3082   -1.0397   -2.2637 C   0  0  0  0  0  0
    7.3201   -2.3368   -1.7263 C   0  0  0  0  0  0
    7.7472   -3.4186   -2.5110 C   0  0  0  0  0  0
    8.1486   -3.1825   -3.8386 C   0  0  0  0  0  0
    8.1168   -1.8995   -4.3897 C   0  0  0  0  0  0
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    2.1986    0.9937   -4.5552 C   0  0  0  0  0  0
    2.9654    2.8192   -1.5149 H   0  0  0  0  0  0
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   -0.4715   -3.6662   -0.9860 C   0  0  0  0  0  0
    0.0834   -2.2918   -2.0651 S   0  0  0  0  0  0
    0.6273   -4.7435   -0.8497 C   0  0  0  0  0  0
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    6.2376   -3.5515   -5.5398 H   0  0  0  0  0  0
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    4.2950    5.7993   -7.0304 H   0  0  0  0  0  0
    5.8005    4.2607   -4.0300 H   0  0  0  0  0  0
    4.8320    2.8371   -4.0649 H   0  0  0  0  0  0
    2.0071    3.7449   -4.3171 H   0  0  0  0  0  0
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    9.5599   -1.9417   -5.9990 H   0  0  0  0  0  0
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    1.6454    5.1974   -1.6691 H   0  0  0  0  0  0
    1.1517    5.7771   -3.2575 H   0  0  0  0  0  0
    0.3714    4.3750   -2.5633 H   0  0  0  0  0  0
   10.2141    0.3255   -6.7937 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
34

> <s_m_entry_name>
ravtansine_SPDB-DM4.1

> <chiral flag>
1

> <version>
0

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

> <s_m_Source_File>
ravtansine_SPDB-DM4.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
42  11  6
12  18  5
19  32  6
22  38  6
24  34  6
26  35  6
39  57  5
40  58  6

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.487902

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Indatuximab ravtansine-1

> <s_m_job_name>
ligprep_13

> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_SUBSTANCE_ID>
223370377

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
1238517162

> <PUBCHEM_SUBSTANCE_COMMENT>
XGL4M23834
1238517162

> <PUBCHEM_SUBSTANCE_SYNONYM>
Indatuximab ravtansine [INN]
XGL4M23834
1238517-16-2
UNII-XGL4M23834
Indatuximab ravtansine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1238517-16-2

> <PUBCHEM_XREF_EXT_ID>
1238517162

> <PUBCHEM_EXT_DATASOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://pubchem.ncbi.nlm.nih.gov/substance/?source=ChemIDplus&sourceid=1238517162

$$$$
