3501
  -OEChem-09272320462D

 47 52  0     0  0  0  0  0  0999 V2000
    9.3293   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -1.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    0.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    2.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692    4.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    4.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -4.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -4.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 29  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAAAFgB/gAAHgAQAAAADAjBngQywPPMEAC4ByVyVACCgCQlEiAI2KE4dNgI4PLAlZGUIQhghgDIyQccicCeyAACQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>11,15</SUP>.0<SUP>17,22</SUP>]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(23-methyl-14-oxidanylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(14-keto-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VWVYILCFSYNJHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
378.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  8
12  19  8
13  21  8
14  16  8
14  22  8
16  23  8
19  25  8
2  13  8
2  6  8
21  26  8
22  27  8
23  28  8
25  26  8
27  28  8
3  16  8
3  8  8
6  7  8
6  8  8
7  10  8
7  12  8
8  9  8
9  11  8
9  14  8

$$$$