60158890
  -OEChem-04162417472D

 58 62  0     1  0  0  0  0  0999 V2000
    9.3612   -2.1162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -0.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -0.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -1.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -1.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7226    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810   -1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3839   -2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    1.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    1.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -4.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -3.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    2.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    0.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360    1.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    4.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    3.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    3.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914   -0.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096   -0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
 10  7  1  6  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgBQAAABrIihngYyyPPJlACoAyXyXACCgCAhAiQImSG4ZLgKYP7I1bGXIAhltgDYyhec2fOegAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl (1S)-5'-bromo-1'-methyl-2'-oxo-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indoline]-3,3-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-5'-bromo-1'-methyl-2'-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl (1<I>S</I>)-5&apos;-bromo-1&apos;-methyl-2&apos;-oxospiro[4,9-dihydro-2<I>H</I>-pyrido[3,4-b]indole-1,3&apos;-indole]-3,3-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl (1S)-5'-bromo-1'-methyl-2'-oxospiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl (1S)-5'-bromanyl-1'-methyl-2'-oxidanylidene-spiro[4,9-dihydro-2H-pyrido[3,4-b]indole-1,3'-indole]-3,3-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-5'-bromo-2'-keto-1'-methyl-spiro[4,9-dihydro-2H-beta-carboline-1,3'-indoline]-3,3-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24BrN3O5/c1-4-33-22(31)24(23(32)34-5-2)13-16-15-8-6-7-9-18(15)27-20(16)25(28-24)17-12-14(26)10-11-19(17)29(3)21(25)30/h6-12,27-28H,4-5,13H2,1-3H3/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GLOQTHNWKSACLI-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
525.08993

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24BrN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
526.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CC2=C(C3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=CC=CC=C25)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CC2=C([C@@]3(N1)C4=C(C=CC(=C4)Br)N(C3=O)C)NC5=CC=CC=C25)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.08993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
14  18  8
15  17  8
15  22  8
17  23  8
18  19  8
18  24  8
19  26  8
22  27  8
23  28  8
24  29  8
26  30  8
27  28  8
29  30  8
10  7  6
8  12  8
8  19  8

$$$$