Trastuzumab duocarmazine
                    3D
 Schrodinger Suite 2023-1.
170177  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
54

> <s_m_entry_name>
Trastuzumab duocarmazine.1

> <PUBCHEM_COMPOUND_CID>
88899540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
34

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAEAAAAAAAAAAAAAAAAAWLEAAA8YMGCAAAAAFjB9AAAHgIQCAAADS/hn0Y//t/MHgCoAzd3fACCiC03MqAJ2KG+ftmPfvrH/bufc6hu1jvb+eeY3fPOqAADQgAaAABQAAaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-(2,5-dioxo-1-pyrrolyl)ethoxy]ethoxy-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methoxy-oxomethyl]-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamic acid [(1S)-1-(chloromethyl)-3-[[6-[[(4-hydroxyphenyl)-oxomethyl]amino]-2-imidazo[1,2-a]pyridinyl]-oxomethyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] <I>N</I>-[2-[[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-<I>N</I>-[2-(2-hydroxyethoxy)ethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxyphenyl)carbonylamino]imidazo[1,2-a]pyridin-2-yl]carbonyl-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[2-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethoxy]ethoxycarbonylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methyl-amino]ethyl]-N-[2-(2-hydroxyethyloxy)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenz[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methyl-carbamic acid [4-[[(2S)-2-[[(2S)-2-[2-(2-maleimidoethoxy)ethoxycarbonylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C65H75ClN12O17/c1-39(2)57(73-63(88)93-32-31-92-29-26-77-53(81)20-21-54(77)82)60(85)72-48(9-6-22-68-62(67)87)59(84)69-44-14-10-41(11-15-44)38-94-64(89)74(4)23-24-75(25-28-91-30-27-79)65(90)95-51-33-50-56(55-40(3)7-5-8-47(51)55)43(34-66)35-78(50)61(86)49-37-76-36-45(16-19-52(76)71-49)70-58(83)42-12-17-46(80)18-13-42/h5,7-8,10-21,33,36-37,39,43,48,57,79-80H,6,9,22-32,34-35,38H2,1-4H3,(H,69,84)(H,70,83)(H,72,85)(H,73,88)(H3,67,68,87)/t43-,48+,57+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFQYSAASDBNNDZ-UCGHAGIGSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
1330.5061667

> <PUBCHEM_MOLECULAR_FORMULA>
C65H75ClN12O17

> <PUBCHEM_MOLECULAR_WEIGHT>
1331.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC3=C2C(CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO

> <PUBCHEM_CACTVS_TPSA>
374

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1330.5061667

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
95

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
20  45  8
20  48  8
21  47  8
21  48  8
21  50  8
60  25  5
58  26  6
31  36  5
32  34  8
32  35  8
34  38  8
35  37  8
35  40  8
37  39  8
37  42  8
38  39  8
40  43  8
42  46  8
43  46  8
45  47  8
48  51  8
50  54  8
51  55  8
54  55  8
72  78  8
72  79  8
75  80  8
75  81  8
77  82  8
77  83  8
78  85  8
79  86  8
80  82  8
81  83  8
85  88  8
86  88  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_20

> <s_m_Source_File>
ligprep_20-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.999999999997365

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
109.298914

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Trastuzumab duocarmazine-1

> <s_m_job_name>
ligprep_20

> <s_m_source_file>
ligprep_20.maegz

> <i_m_source_file_index>
3

> <i_f3d_flags>
0

$$$$
