Emab-CL2E-SN38
                    3D
 Structure written by MMmdl.
239247  0  0  1  0            999 V2000
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
26

> <s_m_entry_name>
DRG00546.1

> <PUBCHEM_COMPOUND_CID>
163196240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
28

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
59

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWLEAAA8YMECAAAAAFix/AAAHgAYCAAADWzhngY+zvPIFgCqAzX3XAKCjCQxsiAY2KH+fNgPZvbE8b+fcihm9jHb+Ye42POOiEABAAACAACQgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-6-amino-2-[[(2S,5Z)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetyl]amino]octa-5,7-dienoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[[4-[[(2S)-6-amino-2-[[(2S,5Z)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[[4-[(2,5-dioxo-1-pyrrolyl)methyl]cyclohexyl]-oxomethyl]amino]methyl]-1-triazolyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1-oxoethyl]amino]-1-oxoocta-5,7-dienyl]amino]-1-oxohexyl]amino]phenyl]methoxy-oxomethyl]-methylamino]ethyl]-N-methylcarbamic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] <I>N</I>-[2-[[4-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>,5<I>Z</I>)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]octa-5,7-dienoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-6-amino-2-[[(2S,5Z)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]octa-5,7-dienoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-6-azanyl-2-[[(2S,5Z)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[[2,5-bis(oxidanylidene)pyrrol-1-yl]methyl]cyclohexyl]carbonylamino]methyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethanoylamino]octa-5,7-dienoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[4-[[(2S)-6-amino-2-[[(2S,5Z)-2-[[2-[2-keto-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(maleimidomethyl)cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]acetyl]amino]octa-5,7-dienoyl]amino]hexanoyl]amino]benzyl]oxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C86H118N14O24/c1-6-9-10-11-14-71(91-75(102)58-121-57-74(101)88-29-33-113-35-37-115-39-41-117-43-45-119-47-48-120-46-44-118-42-40-116-38-36-114-34-32-98-53-63(94-95-98)51-89-79(105)61-20-16-59(17-21-61)52-100-76(103)26-27-77(100)104)81(107)93-72(15-12-13-28-87)80(106)90-62-22-18-60(19-23-62)55-123-84(110)96(4)30-31-97(5)85(111)124-64-24-25-70-66(49-64)65(7-2)67-54-99-73(78(67)92-70)50-69-68(82(99)108)56-122-83(109)86(69,112)8-3/h6,9-10,18-19,22-27,49-50,53,59,61,71-72,112H,1,7-8,11-17,20-21,28-48,51-52,54-58,87H2,2-5H3,(H,88,101)(H,89,105)(H,90,106)(H,91,102)(H,93,107)/b10-9-/t59?,61?,71-,72-,86-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KGQBRCRWLBGUIJ-MKAHEWLKSA-N

> <PUBCHEM_EXACT_MASS>
1730.84434069

> <PUBCHEM_MOLECULAR_FORMULA>
C86H118N14O24

> <PUBCHEM_MOLECULAR_WEIGHT>
1731.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N(C)CCN(C)C(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCCN)NC(=O)C(CCC=CC=C)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)C8CCC(CC8)CN9C(=O)C=CC9=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N(C)CCN(C)C(=O)OCC6=CC=C(C=C6)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC/C=C\C=C)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)C8CCC(CC8)CN9C(=O)C=CC9=O

> <PUBCHEM_CACTVS_TPSA>
462

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1730.84434069

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
124

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
101  106  8
101  107  8
102  104  8
102  105  8
104  106  8
105  107  8
27  29  8
27  52  8
28  29  8
28  53  8
30  54  8
30  63  8
31  60  8
31  71  8
87  34  6
92  35  5
57  5  5
52  53  8
54  62  8
56  61  8
56  62  8
59  60  8
59  64  8
61  63  8
64  68  8
68  71  8
68  73  8
71  75  8
73  76  8
75  77  8
76  77  8

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

> <s_m_Source_File>
DRG00546.sdf

> <i_m_Source_File_Index>
1

> <chiral flag>
1

> <version>
0

> <chiral flag>
1

> <PUBCHEM_XLOGP3_AA>
0.4

$$$$
