153999
  -OEChem-05072408342D

 63 68  0     1  0  0  0  0  0999 V2000
    5.0123    2.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    3.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -4.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    2.2952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6194    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740    3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    2.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8296    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015   -1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    0.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -4.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6252    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    5.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    4.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    3.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  6  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 27  2  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 43  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 29  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 30  1  0  0  0  0
 25 49  1  0  0  0  0
 27 31  1  0  0  0  0
 27 50  1  0  0  0  0
 28 34  1  0  0  0  0
 28 52  1  0  0  0  0
 29 35  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAFgB/gAAHgAQAAAADBzhngY+wPPMFACoAzV3VACCgCAxAiAI2CE4ZNgKIPLAlZGHIAhihCDYyQccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(18<I>S</I>)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1<SUP>7,14</SUP>.0<SUP>2,6</SUP>.0<SUP>8,13</SUP>.0<SUP>22,27</SUP>]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZCBUQCWBWNUWSU-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
468.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
11  13  8
11  17  8
12  13  8
12  25  8
13  27  8
16  20  8
16  23  8
20  21  8
20  28  8
21  29  8
25  30  8
27  31  8
28  34  8
29  35  8
30  31  8
34  35  8
4  12  8
4  17  8
5  21  8
5  23  8
8  15  6

$$$$