9939943
  -OEChem-08092309022D

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M  END
> <PUBCHEM_COMPOUND_CID>
9939943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAGAAAAWLFixY8YIEAAAAAAFiB/gAAHgAQCAAADwzBngY/xvPJlgCoA7V3VASCiCA3YiAA2aG97NiPZvLWtbuVcStm1hvb+eeY2fOfoACBQgASUABAAQKEACSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-[[5-hydroxy-4-methoxy-2-[[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-oxomethyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-oxomethyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1<I>R</I>,12<I>S</I>)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.0<SUP>1,12</SUP>.0<SUP>2,6</SUP>]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3<I>H</I>-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3<I>H</I>-pyrrolo[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-2-[[4-methoxy-2-[[(1R,12S)-3-methyl-7-oxidanylidene-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]carbonyl]-5-oxidanyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]carbonyl]-5-oxidanyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-[5-hydroxy-2-[(1R,12S)-7-keto-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrol[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrol[3,2-e]indole-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H33N7O8/c1-14-12-39-27-22(45)10-23-37(24(14)27)11-15(37)13-44(23)35(49)21-9-18-16-4-6-42(28(16)30(46)32(51-2)25(18)41-21)34(48)20-8-19-17-5-7-43(36(38)50)29(17)31(47)33(52-3)26(19)40-20/h8-10,12,15,39-41,46-47H,4-7,11,13H2,1-3H3,(H2,38,50)/t15-,37+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UOWVMDUEMSNCAV-WYENRQIDSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
703.23906104

> <PUBCHEM_MOLECULAR_FORMULA>
C37H33N7O8

> <PUBCHEM_MOLECULAR_WEIGHT>
703.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CNC2=C1[C@@]34C[C@@H]3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
703.23906104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <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>
998

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  27  8
11  29  8
11  32  8
13  40  8
13  44  8
16  18  5
17  53  6
21  22  8
21  24  8
24  27  8
29  30  8
30  31  8
31  32  8
31  33  8
32  34  8
33  35  8
34  37  8
35  37  8
40  45  8
41  42  8
41  44  8
41  45  8
42  47  8
44  49  8
47  50  8
49  50  8

$$$$
