46223435
  -OEChem-05052419282D

 61 66  0     1  0  0  0  0  0999 V2000
    2.1671   -0.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -0.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -1.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -2.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3927   -2.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0107   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -1.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8921   -3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809    0.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8197   -3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -5.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    3.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    4.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -1.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -1.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001   -2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -4.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -4.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -4.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -4.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -4.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -4.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    2.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -5.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -5.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -3.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -2.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    5.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    4.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    5.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 48  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 12  1  0  0  0  0
  8 34  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  1  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  6  0  0  0
 18 45  1  0  0  0  0
 19 25  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46223435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
842

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLFgAA8YIAAAAAWAFgB9AAAHgAQAAAADijBngQ/wPPJkACoAzV3VACCgCAxAiAI2aG4ZJiIYPLAkbGUIAholwLIyCcYicCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,7S,9R)-9-(1,1-dimethylallyl)-4-(1H-indol-3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,7<I>S</I>,9<I>R</I>)-4-(1<I>H</I>-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,7S,9R)-9-(1,1-dimethylallyl)-4-(1H-indol-3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O2/c1-4-26(2,3)27-14-22-23(32)29-21(13-16-15-28-19-11-7-5-9-17(16)19)24(33)31(22)25(27)30-20-12-8-6-10-18(20)27/h4-12,15,21-22,25,28,30H,1,13-14H2,2-3H3,(H,29,32)/t21-,22-,25-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBYPRAJLFYXBBP-ISRVLWJBSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
440.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CNC6=CC=CC=C65

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=C)[C@@]12C[C@H]3C(=O)N[C@H](C(=O)N3[C@@H]1NC4=CC=CC=C24)CC5=CNC6=CC=CC=C65

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  37  5
12  13  8
12  20  8
13  21  8
18  22  6
20  23  8
21  24  8
23  24  8
26  27  8
26  28  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  28  8
6  29  8
7  10  6
8  34  6

$$$$