56589033
  -OEChem-04262412402D

 54 59  0     1  0  0  0  0  0999 V2000
    8.3716   -4.2032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.7550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    2.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.3303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4688    0.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5935    2.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3935    1.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    3.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4996    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   -1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    0.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    3.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    2.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    3.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    4.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    3.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451   -1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -1.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -4.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  1  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  1  0  0  0
 12 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56589033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFix9AAAHgIUAAAADT7hniYywPPZkACoAyVyVACCgCAhBSAomSE4RpgIYP7B05GUIAhmtgDIyAeY2eOegAACIACCAAAAAARAAQQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>S</I>,7<I>S</I>,8<I>R</I>)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]icosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_NAME>
(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4S,7S,8R)-18-[3,5-bis(chloranyl)phenyl]-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-1(13),14(19),15,17-tetraen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23Cl2N3O2/c1-12-21-19(28(2)31-12)11-20-23-18(6-7-29(20)24(21)30)17-5-3-4-16(22(17)27-23)13-8-14(25)10-15(26)9-13/h3-5,8-10,12,19-21,27H,6-7,11H2,1-2H3/t12-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWCDYHJVZBRNBK-XSGSXHBCSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
455.1167324

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(CC3C4=C(CCN3C2=O)C5=C(N4)C(=CC=C5)C6=CC(=CC(=C6)Cl)Cl)N(O1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3C4=C(CCN3C2=O)C5=C(N4)C(=CC=C5)C6=CC(=CC(=C6)Cl)Cl)N(O1)C

> <PUBCHEM_CACTVS_TPSA>
48.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1167324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  34  5
12  18  5
14  16  8
16  19  8
19  20  8
19  23  8
20  22  8
22  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8
7  14  8
7  20  8
8  32  5
9  33  5

$$$$