154730828
  -OEChem-04282423092D

 85 92  0     1  0  0  0  0  0999 V2000
    4.2892    0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182   -2.1420    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6917   -3.0149    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4289    0.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -1.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1552   -1.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8873   -1.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8120   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -0.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5281   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -3.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345   -2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901   -2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    1.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    4.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -1.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -3.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -3.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161   -1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234   -0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409   -1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    1.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -4.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939   -2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -1.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425    0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -5.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -2.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -2.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -4.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -4.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869   -1.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661    0.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    1.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    1.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    5.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    4.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 61  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  2  0  0  0  0
  4 34  1  0  0  0  0
  5 28  1  0  0  0  0
  5 37  1  0  0  0  0
  5 78  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 42  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 43  1  1  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 19  1  0  0  0  0
 12 48  1  1  0  0  0
 13 16  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 22  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 23  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  2  3  0  0  0
 19 58  1  0  0  0  0
 20 26  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 29  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 30  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  2  0  0  0  0
 29 73  1  0  0  0  0
 30 32  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  2  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 82  1  0  0  0  0
 39 41  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  2  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154730828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/oAAAAAAAAAAAAAAAAAAAAWLAAAA8WIEAAAAQAFiB/gAAHgAQCAAAD2zBngQ8wPPJkgCgAzRnRACCgCQxEiAI2SA4dJgKZOLA0ZGUcAhkkADY2Aew0OMPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4R,12R,13S,16E)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4R,12R,13S,16E)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4<I>R</I>,12<I>R</I>,13<I>S</I>,16<I>E</I>)-25-(9<I>H</I>-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.1<SUP>2,22</SUP>.0<SUP>2,12</SUP>.0<SUP>4,11</SUP>]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4R,12R,13S,16E)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4R,12R,13S,16E)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4R,12R,13S,16E)-25-(9H-beta-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1+,13-7?/t26-,30-,34+,35-,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUCSLKWLLSEMDQ-SFMPPMLESA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
548.35151204

> <PUBCHEM_MOLECULAR_FORMULA>
C36H44N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
548.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)([C@H]4[C@]3(C2)C[C@H]5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.35151204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
12  48  5
19  24  1
21  28  8
28  31  8
31  35  8
31  36  8
34  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
4  21  8
4  34  8
40  41  8
5  28  8
5  37  8
6  9  5
7  42  6
8  43  5

$$$$
