22833295
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
22833295

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
771

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWLFiwA8ePHiBAgAAFgBQAAAHgAACAAADzzhmAYwwIMABICIAiVSUDCCAAAhAgAIiAEIZIgIJDbA8ZGGMAhmpgDI6AeY2fOfgAAAAAACAACQAASACCQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>R</I>,13<I>a</I><I>S</I>,15<I>a</I><I>S</I>,15<I>b</I><I>R</I>)-4<I>a</I>,5,5<I>a</I>,7,8,13<I>a</I>,15,15<I>a</I>,15<I>b</I>,16-decahydro-2<I>H</I>-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_NAME>
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19-,20-,21+;/m00./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GOOCRIHPADOQAS-ZNUXJMJHSA-N

>  <PUBCHEM_EXACT_MASS>
766.303636

>  <PUBCHEM_MOLECULAR_FORMULA>
C42H46N4O8S

>  <PUBCHEM_MOLECULAR_WEIGHT>
766.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.OS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.OS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
149

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
766.303636

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
55

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  28  6
15  29  6
16  56  5
17  57  5
18  58  6
19  59  6
20  60  6
21  61  6
22  62  6
23  63  6
28  38  8
28  46  8
29  39  8
29  47  8
32  76  6
33  77  6
38  50  8
39  51  8
46  52  8
47  53  8
50  54  8
51  55  8
52  54  8
53  55  8

$$$$
