Labetuzumab govitecan
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
240

>  <s_m_entry_name>  (1) 
40H3-CL2A-SN38.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
91668186

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
3150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
30

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
54

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//gBAAAAAAAAAAAAAAAAAAWLFgAA8YMECAAAAAFix/AAAHgQYCAAADWzl3ga+zvPIFgiqAzX3XAKChCQxsjAY2KH+fNgbZvbi8b+3cAhm9jH++Qe92POOiEABAAACAACQgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[[4-[[(19S)-10,19-diethyl-7-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-19-yl]oxycarbonyloxymethyl]phenyl]carbamoyl]pentyl]amino]-2-oxo-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
(2R)-2-amino-3-[[1-[[4-[[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-[[[(19S)-10,19-diethyl-7-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-19-yl]oxy-oxomethoxy]methyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]-1-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-triazolyl]methylamino]-oxomethyl]cyclohexyl]methyl]-2,5-dioxo-3-pyrrolidinyl]thio]propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
(2<I>R</I>)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2<I>S</I>)-6-amino-1-[4-[[(19<I>S</I>)-10,19-diethyl-7-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-19-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>  (1) 
(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-[[(19S)-10,19-diethyl-7-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-19-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
(2R)-2-azanyl-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-azanyl-1-[[4-[[(19S)-10,19-diethyl-7-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-19-yl]oxycarbonyloxymethyl]phenyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
(2R)-2-amino-3-[[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[[4-[[(19S)-10,19-diethyl-7-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-19-yl]oxycarbonyloxymethyl]phenyl]carbamoyl]pentyl]amino]-2-keto-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-diketo-pyrrolidin-3-yl]thio]propionic acid

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C76H104N12O24S/c1-3-55-56-37-54(89)16-17-61(56)83-68-57(55)43-87-63(68)38-59-58(71(87)95)45-110-74(99)76(59,4-2)112-75(100)111-44-50-10-14-52(15-11-50)81-70(94)62(7-5-6-18-77)82-66(91)47-109-46-65(90)79-19-21-101-23-25-103-27-29-105-31-33-107-35-36-108-34-32-106-30-28-104-26-24-102-22-20-86-42-53(84-85-86)40-80-69(93)51-12-8-49(9-13-51)41-88-67(92)39-64(72(88)96)113-48-60(78)73(97)98/h10-11,14-17,37-38,42,49,51,60,62,64,89H,3-9,12-13,18-36,39-41,43-48,77-78H2,1-2H3,(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,97,98)/t49?,51?,60-,62-,64?,76-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
ULRUOUDIQPERIJ-PQURJYPBSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
-3.3

>  <PUBCHEM_EXACT_MASS>  (1) 
1600.7007134

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C76H104N12O24S

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1601.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SCC(C(=O)O)N)C2=NC9=C1C=C(C=C9)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)C2=NC9=C1C=C(C=C9)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
498

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1600.7007134

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
113

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
288

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
48  1  3
28  32  8
28  52  8
29  32  8
29  54  8
53  30  6
31  58  8
31  65  8
33  62  8
33  73  8
92  35  6
52  54  8
57  61  8
57  64  8
58  64  8
60  62  8
60  66  8
61  65  8
66  70  8
56  7  6
70  73  8
70  75  8
73  77  8
75  78  8
77  80  8
78  80  8
84  85  8
84  86  8
85  88  8
86  89  8
88  90  8
89  90  8

>  <s_m_Source_Path>  (1) 
D:\Project\ADC

>  <s_m_Source_File>  (1) 
40H3-CL2A-SN38.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
112.998198

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
91668186-1

>  <s_m_job_name>  (1) 
ligprep_10

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

$$$$
