DGN462
                    3D
 Structure written by MMmdl.
127135  0  0  1  0            999 V2000
    4.3875   -2.1344    1.9763 S   0  0  0  0  0  0
   11.3036   -6.0934   -4.5833 O   0  0  0  0  0  0
    7.5298   -2.3355   -1.1103 O   0  0  0  0  0  0
    8.1084   -5.0383   -0.7145 O   0  0  0  0  0  0
   12.4230    1.9924    7.9668 O   0  0  0  0  0  0
    8.5056    0.8472    3.1013 O   0  0  0  0  0  0
   10.9893   -0.2976    3.6590 O   0  0  0  0  0  0
    3.2307    2.1043   -1.3131 O   0  0  0  0  0  0
    4.4098    3.0447   -4.5307 O   0  0  0  0  0  0
    7.5259    4.5794   -5.2805 O   0  0  0  0  0  0
   10.2069   -5.1341   -6.3478 N   0  0  0  0  0  0
    9.7399   -2.4039   -5.3861 N   0  0  0  0  0  0
   11.9341    4.1856    7.5558 N   0  0  0  0  0  0
    3.0051    0.2418    0.7515 N   0  0  0  0  0  0
    9.0295    4.0602    6.6068 N   0  0  0  0  0  0
    9.0532   -4.3708   -6.8597 C   0  0  2  0  0  0
    8.9242   -4.7542   -8.3570 C   0  0  0  0  0  0
    9.2185   -2.8437   -6.6768 C   0  0  0  0  0  0
   10.1436   -5.5942   -8.5992 C   0  0  0  0  0  0
   10.8564   -5.7957   -7.4221 C   0  0  0  0  0  0
   10.4758   -5.2915   -5.0267 C   0  0  0  0  0  0
    9.6499   -4.4899   -4.0484 C   0  0  0  0  0  0
    9.3446   -3.1148   -4.2468 C   0  0  0  0  0  0
   10.5804   -6.1199   -9.8281 C   0  0  0  0  0  0
   12.0546   -6.5442   -7.4301 C   0  0  0  0  0  0
   11.7788   -6.8648   -9.8475 C   0  0  0  0  0  0
   12.5091   -7.0779   -8.6552 C   0  0  0  0  0  0
   11.2091    5.2127    6.7889 C   0  0  2  0  0  0
    9.2315   -5.1168   -2.8506 C   0  0  0  0  0  0
    8.6383   -2.4051   -3.2531 C   0  0  0  0  0  0
   11.7510    6.5817    7.2830 C   0  0  0  0  0  0
   12.7250    6.1946    8.3554 C   0  0  0  0  0  0
   12.8030    4.8117    8.4911 C   0  0  0  0  0  0
    8.2166   -3.0454   -2.0740 C   0  0  0  0  0  0
    8.5092   -4.4059   -1.8738 C   0  0  0  0  0  0
    9.7104    5.0588    6.9901 C   0  0  0  0  0  0
   11.7967    2.8506    7.3417 C   0  0  0  0  0  0
   13.4838    7.0652    9.1566 C   0  0  0  0  0  0
   13.6610    4.2402    9.4575 C   0  0  0  0  0  0
   10.8948    2.4028    6.2115 C   0  0  0  0  0  0
    9.6194    2.9875    5.9219 C   0  0  0  0  0  0
    2.2752   -1.0227    0.7514 C   0  0  0  0  0  0
    2.6375   -1.8093    1.9762 C   0  0  0  0  0  0
    7.2998   -1.0096   -1.4158 C   0  0  0  0  0  0
   14.3447    6.5027   10.1224 C   0  0  0  0  0  0
   14.4313    5.0995   10.2714 C   0  0  0  0  0  0
    4.4651    0.2418    0.7515 C   0  0  0  0  0  0
    6.5498   -0.3600   -0.2908 C   0  0  0  0  0  0
   11.3275    1.2982    5.4392 C   0  0  0  0  0  0
    2.2748    1.5060    0.7515 C   0  0  0  0  0  0
    5.1600   -0.3600   -0.2908 C   0  0  0  0  0  0
    8.8378    2.4439    4.8796 C   0  0  0  0  0  0
    6.5498    0.8436    1.7939 C   0  0  0  0  0  0
    5.1600    0.8436    1.7939 C   0  0  0  0  0  0
    9.2921    1.3556    4.1148 C   0  0  0  0  0  0
    7.2447    0.2418    0.7515 C   0  0  0  0  0  0
   10.5414    0.7807    4.3945 C   0  0  0  0  0  0
    1.8876   -3.1084    1.9760 C   0  0  0  0  0  0
    2.2750   -1.0228    3.2009 C   0  0  0  0  0  0
    7.2998    1.4931    2.9189 C   0  0  0  0  0  0
    2.0249    1.9391   -0.6627 C   0  0  0  0  0  0
    8.4513   -6.3723   -0.6293 C   0  0  0  0  0  0
    3.1328    2.5042   -2.6303 C   0  0  0  0  0  0
   12.2305   -0.7776    4.0242 C   0  0  0  0  0  0
    4.5076    2.6449   -3.2135 C   0  0  0  0  0  0
    5.6156    3.2100   -5.1812 C   0  0  0  0  0  0
    6.3201    4.4141   -4.6300 C   0  0  0  0  0  0
    8.2721    5.6612   -4.8595 C   0  0  0  0  0  0
    9.2259    5.8856    7.5158 H   0  0  0  0  0  0
    4.3130   -2.7996    3.1325 H   0  0  0  0  0  0
    9.7704   -1.3996   -5.2733 H   0  0  0  0  0  0
    8.1536   -4.7053   -6.3377 H   0  0  0  0  0  0
    8.9168   -3.8884   -9.0200 H   0  0  0  0  0  0
    8.0244   -5.3420   -8.5443 H   0  0  0  0  0  0
    9.9114   -2.4697   -7.4322 H   0  0  0  0  0  0
    8.2670   -2.3436   -6.8660 H   0  0  0  0  0  0
   10.0193   -5.9536  -10.7366 H   0  0  0  0  0  0
   12.6309   -6.7037   -6.5308 H   0  0  0  0  0  0
   12.1423   -7.2738  -10.7784 H   0  0  0  0  0  0
   13.4261   -7.6488   -8.6810 H   0  0  0  0  0  0
   11.4394    5.1047    5.7275 H   0  0  0  0  0  0
    9.4780   -6.1550   -2.6759 H   0  0  0  0  0  0
    8.4120   -1.3574   -3.3878 H   0  0  0  0  0  0
   10.9879    7.2455    7.6914 H   0  0  0  0  0  0
   12.2734    7.1121    6.4861 H   0  0  0  0  0  0
   13.4118    8.1369    9.0396 H   0  0  0  0  0  0
   13.7443    3.1720    9.5930 H   0  0  0  0  0  0
    2.5386   -1.5942   -0.1386 H   0  0  0  0  0  0
    1.2035   -0.8236    0.7513 H   0  0  0  0  0  0
    6.7107   -0.9444   -2.3306 H   0  0  0  0  0  0
    8.2522   -0.4994   -1.5599 H   0  0  0  0  0  0
   14.9404    7.1471   10.7527 H   0  0  0  0  0  0
   15.0925    4.6784   11.0149 H   0  0  0  0  0  0
   12.2788    0.8322    5.6572 H   0  0  0  0  0  0
    2.8637    2.2658    1.2655 H   0  0  0  0  0  0
    1.3224    1.3755    1.2653 H   0  0  0  0  0  0
    4.6189   -0.8286   -1.1024 H   0  0  0  0  0  0
    7.8681    2.8684    4.6611 H   0  0  0  0  0  0
    4.6189    1.3121    2.6054 H   0  0  0  0  0  0
    8.3268    0.2418    0.7515 H   0  0  0  0  0  0
    0.8159   -2.9093    1.9760 H   0  0  0  0  0  0
    2.1510   -3.6799    1.0860 H   0  0  0  0  0  0
    2.1509   -3.6800    2.8660 H   0  0  0  0  0  0
    1.2033   -0.8237    3.2008 H   0  0  0  0  0  0
    2.5383   -1.5944    4.0909 H   0  0  0  0  0  0
    2.8199   -0.0788    3.2010 H   0  0  0  0  0  0
    7.4815    2.5404    2.6776 H   0  0  0  0  0  0
    6.7107    1.4279    3.8337 H   0  0  0  0  0  0
    1.4360    1.1793   -1.1766 H   0  0  0  0  0  0
    1.4797    2.8829   -0.6627 H   0  0  0  0  0  0
    8.0933   -6.7798    0.3161 H   0  0  0  0  0  0
    7.9961   -6.9179   -1.4559 H   0  0  0  0  0  0
    9.5355   -6.4728   -0.6809 H   0  0  0  0  0  0
    2.6166    3.4628   -2.6816 H   0  0  0  0  0  0
    2.5728    1.7592   -3.1955 H   0  0  0  0  0  0
   12.4943   -1.6233    3.3891 H   0  0  0  0  0  0
   12.9740    0.0109    3.9067 H   0  0  0  0  0  0
   12.2037   -1.0994    5.0653 H   0  0  0  0  0  0
    5.0676    3.3899   -2.6483 H   0  0  0  0  0  0
    5.0239    1.6863   -3.1622 H   0  0  0  0  0  0
    5.4372    3.3497   -6.2473 H   0  0  0  0  0  0
    6.2346    2.3257   -5.0292 H   0  0  0  0  0  0
    5.7011    5.2984   -4.7820 H   0  0  0  0  0  0
    6.4985    4.2744   -3.5639 H   0  0  0  0  0  0
    9.2003    5.7062   -5.4293 H   0  0  0  0  0  0
    7.7041    6.5780   -5.0175 H   0  0  0  0  0  0
    8.5015    5.5540   -3.7994 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
23

> <s_m_entry_name>
DGN462.1

> <PUBCHEM_COMPOUND_CID>
88930714

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
DGN462.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWLAAAAwYMGDBYgAAFixVAAAHgQQAAAADCzh2AYyxoPABASoAjVzVACCCAAlIgAIiIE+7MgPZjrE9ZuXOarm1hna6ce6/PvOIEADQgACQABAgAaEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanyl-propyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-mercapto-2-methylpropyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>a</I><I>S</I>)-9-[[3-[[(12<I>a</I><I>S</I>)-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12<I>a</I>,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanyl-propyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12aS)-9-[3-[[(12aS)-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-mercapto-2-methyl-propyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]benzyl]oxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H59N5O9S/c1-53(2,68)33-56(14-15-64-18-19-65-17-16-61-3)38-21-34(31-66-49-27-43-41(25-47(49)62-4)51(59)57-39(29-54-43)23-36-10-6-8-12-45(36)57)20-35(22-38)32-67-50-28-44-42(26-48(50)63-5)52(60)58-40(30-55-44)24-37-11-7-9-13-46(37)58/h6-13,20-22,25-29,39-40,55,68H,14-19,23-24,30-33H2,1-5H3/t39-,40-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOKWDOLZCMETIJ-ZAQUEYBZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
941.40334965

> <PUBCHEM_MOLECULAR_FORMULA>
C53H59N5O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
942.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)S

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
941.40334965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
16  69  6
19  20  8
19  24  8
20  25  8
22  23  8
22  29  8
23  30  8
24  26  8
25  27  8
26  27  8
28  77  6
29  35  8
30  34  8
32  33  8
32  38  8
33  39  8
34  35  8
38  45  8
39  46  8
40  41  8
40  49  8
41  52  8
45  46  8
47  51  8
47  54  8
48  51  8
48  56  8
49  57  8
52  55  8
53  54  8
53  56  8
55  57  8

$$$$
