16399878
  -OEChem-05132412472D

 45 49  0     1  0  0  0  0  0999 V2000
    7.5323    3.6153    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -3.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618   -2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -1.8831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2962   -0.1889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6782   -2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413   -2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8924    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -2.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -2.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -2.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983    0.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -3.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -3.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904   -2.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    2.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989    2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 26  2  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16399878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgIQAAAADCrBniQywPPJkACoAyVyVACCgCAhByAImSG4ZpgIYPLBk7GUIAhglgDIyAcYicCehAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME>
(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18ClN3O2/c1-24-11-18(26)25-17(21(24)27)10-15-14-4-2-3-5-16(14)23-19(15)20(25)12-6-8-13(22)9-7-12/h2-9,17,20,23H,10-11H2,1H3/t17-,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HERFNNTYFIIIDQ-DIMJTDRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
379.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)N2[C@H](C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35

> <PUBCHEM_CACTVS_TPSA>
56.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  8
11  13  8
13  17  8
13  18  8
15  20  8
15  21  8
17  19  8
18  23  8
19  24  8
20  25  8
21  26  8
23  24  8
25  27  8
26  27  8
5  10  8
5  17  8
7  28  5
8  15  3

$$$$