115369
  -OEChem-08092309012D

 58 63  0     1  0  0  0  0  0999 V2000
    6.8958    4.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881    2.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2339   -0.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463   -2.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1577   -3.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989    0.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    2.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    1.0566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1051    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1583    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    3.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1452    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7948   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9515   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1844   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526   -3.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4134   -4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299   -0.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -0.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4440    0.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688   -0.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918   -0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7737   -0.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770    0.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2459   -3.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804   -3.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592   -2.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9994   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -4.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275   -4.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  6  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  2  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
971

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAWLFgAA8QIAAAAAAAFiB/AAAHgAQAAAADwzBngYyzvPJlACoA6XyXASCiCAnYiAAmSG/7NgPZ/LEtbuVMSpn1h3a6ce4+f+foEABCgACUABAgAIUAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,12S)-7-oxo-10-[oxo-(5,6,7-trimethoxy-1H-indol-2-yl)methyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylic acid methyl ester

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

> <PUBCHEM_IUPAC_NAME>
methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,12S)-7-oxidanylidene-10-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,12S)-7-keto-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)22(34-3)21(17)33-2)23(30)28-10-12-9-25(12)13-7-15(24(31)35-4)27-20(13)16(29)8-18(25)28/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQNATVDKACXKTF-XELLLNAOSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
477.15360008

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
477.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC4CC45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.15360008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
28

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  8
10  26  8
11  13  5
12  36  6
16  17  8
16  19  8
19  22  8
23  25  8
25  27  8
26  27  8
26  28  8
27  29  8
28  31  8
29  32  8
31  32  8
9  17  8
9  22  8

$$$$
