Anetumab corixetan
                    3D
 Structure written by MMmdl.
137141  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
65

> <s_m_entry_name>
corixetan.1

> <PUBCHEM_COMPOUND_CID>
121418940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAAAAAAAwQIECAAAAAAABAAAAHgAQCAAADQzBmAQyyIPAAgCIAiXWWAKCAAAhIgAIiIFIZMgKYDLA0ZGUYAhklgDYyQc3gMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxo-pyridine-4-carbonyl)amino]ethyl]amino]-2-[[bis[2-[(3-hydroxy-1-methyl-2-oxo-pyridine-4-carbonyl)amino]ethyl]amino]methyl]propyl]anilino]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[3-[bis[2-[[(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)-oxomethyl]amino]ethyl]amino]-2-[[bis[2-[[(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)-oxomethyl]amino]ethyl]amino]methyl]propyl]anilino]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]propyl]anilino]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]propyl]anilino]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[3-[bis[2-[(1-methyl-3-oxidanyl-2-oxidanylidene-pyridin-4-yl)carbonylamino]ethyl]amino]-2-[[bis[2-[(1-methyl-3-oxidanyl-2-oxidanylidene-pyridin-4-yl)carbonylamino]ethyl]amino]methyl]propyl]phenyl]amino]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[3-[bis[2-[(3-hydroxy-2-keto-1-methyl-isonicotinoyl)amino]ethyl]amino]-2-[[bis[2-[(3-hydroxy-2-keto-1-methyl-isonicotinoyl)amino]ethyl]amino]methyl]propyl]anilino]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C50H61N11O15/c1-56-19-11-33(39(65)47(56)73)43(69)51-15-23-60(24-16-52-44(70)34-12-20-57(2)48(74)40(34)66)28-31(27-30-5-7-32(8-6-30)55-37(62)9-10-38(63)64)29-61(25-17-53-45(71)35-13-21-58(3)49(75)41(35)67)26-18-54-46(72)36-14-22-59(4)50(76)42(36)68/h5-8,11-14,19-22,31,65-68H,9-10,15-18,23-29H2,1-4H3,(H,51,69)(H,52,70)(H,53,71)(H,54,72)(H,55,62)(H,63,64)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKBFFLCQDWEXSG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
1055.43486028

> <PUBCHEM_MOLECULAR_FORMULA>
C50H61N11O15

> <PUBCHEM_MOLECULAR_WEIGHT>
1056.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC(=C(C1=O)O)C(=O)NCCN(CCNC(=O)C2=C(C(=O)N(C=C2)C)O)CC(CC3=CC=C(C=C3)NC(=O)CCC(=O)O)CN(CCNC(=O)C4=C(C(=O)N(C=C4)C)O)CCNC(=O)C5=C(C(=O)N(C=C5)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CC(=C(C1=O)O)C(=O)NCCN(CCNC(=O)C2=C(C(=O)N(C=C2)C)O)CC(CC3=CC=C(C=C3)NC(=O)CCC(=O)O)CN(CCNC(=O)C4=C(C(=O)N(C=C4)C)O)CCNC(=O)C5=C(C(=O)N(C=C5)C)O

> <PUBCHEM_CACTVS_TPSA>
351

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1055.43486028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
76

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  63  8
23  67  8
24  64  8
24  68  8
25  65  8
25  69  8
26  66  8
26  70  8
35  40  8
35  41  8
40  42  8
41  43  8
42  44  8
43  44  8
49  54  8
49  59  8
50  55  8
50  60  8
51  56  8
51  61  8
52  57  8
52  62  8
54  63  8
55  64  8
56  65  8
57  66  8
59  67  8
60  68  8
61  69  8
62  70  8

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

> <s_m_Source_File>
corixetan.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.974425655558448

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
159.137262

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
corixetan-1

> <s_m_job_name>
ligprep_3

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <PUBCHEM_XLOGP3_AA>
-2.9

$$$$
