3639
 OpenBabel07171214472D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4030    1.2327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.8020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
494

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

>  <PUBCHEM_IUPAC_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
JZUFKLXOESDKRF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.1

>  <PUBCHEM_EXACT_MASS>
296.964475

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8ClN3O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
297.73912

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
135

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.964475

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  16  8
14  15  8
15  17  8
16  17  8

>  <PHARAO_TANIMOTO>
1

>  <PHARAO_TVERSKY_REF>
1

>  <PHARAO_TVERSKY_DB>
1

$$$$
3440
 OpenBabel07171214472D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.3562    1.2701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.7297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130    2.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    1.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    2.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   -0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    3.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913    3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -1.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    2.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    1.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613    4.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070    2.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158   -2.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3440

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid

>  <PUBCHEM_IUPAC_NAME>
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
ZZUFCTLCJUWOSV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
330.00772

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.74414

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
131

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.00772

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
4

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  13  8
11  16  8
12  13  8
15  16  8
17  19  8
19  20  8
20  21  8
3  17  8
3  21  8

>  <PHARAO_TANIMOTO>
0.525032

>  <PHARAO_TVERSKY_REF>
0.756062

>  <PHARAO_TVERSKY_DB>
0.63211

$$$$
5770
 OpenBabel07171214472D

 84 89  0  0  1  0  0  0  0  0999 V2000
    4.2025    4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    6.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    7.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028   11.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -1.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374    5.7642    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.3623    8.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733    5.6163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3507    4.7493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2427    6.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    5.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2831    6.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3896    4.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    4.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8021    3.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7268    7.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248    7.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790    6.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    6.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685    8.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926    8.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   10.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420   10.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   10.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862   12.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    6.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    7.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    6.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    5.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    7.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3275    4.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9868    4.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    3.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    3.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
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 19  1  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  1  0  0  0
 20  2  1  0  0  0  0
 20 56  1  6  0  0  0
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 28 63  1  0  0  0  0
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 44 84  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5770

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1000

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QEVHRUUCFGRFIF-MDEJGZGSSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
608.273381

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H40N2O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
608.6787

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.273381

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
19  1  6
11  21  8
11  27  8
12  45  6
13  46  6
15  25  5
16  50  5
20  2  5
21  23  8
23  26  8
26  27  8
26  29  8
27  31  8
29  32  8
31  33  8
32  33  8
35  36  8
35  37  8
36  39  8
37  38  8
38  41  8
39  41  8

>  <PHARAO_TANIMOTO>
0.19772

>  <PHARAO_TVERSKY_REF>
0.503107

>  <PHARAO_TVERSKY_DB>
0.2457

$$$$
24847843
 OpenBabel07171214472D

109115  0  0  1  0  0  0  0  0999 V2000
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   -3.0556    9.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   10.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9270    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8024    4.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674    7.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181    8.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427    8.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
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 20105  1  0  0  0  0
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 22 23  1  0  0  0  0
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 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29  4  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  1  0  0  0
 30  5  1  0  0  0  0
 30 73  1  6  0  0  0
 31 34  2  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 42  2  0  0  0  0
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 40 45  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 49  1  0  0  0  0
 46 88  1  0  0  0  0
 47 48  2  0  0  0  0
 47 89  1  0  0  0  0
 48 51  1  0  0  0  0
 49 51  2  0  0  0  0
 50 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 52 93  1  0  0  0  0
 52 94  1  0  0  0  0
 52 95  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 53 98  1  0  0  0  0
 54 99  1  0  0  0  0
 54100  1  0  0  0  0
 54101  1  0  0  0  0
 55 56  1  0  0  0  0
 55 58  2  0  0  0  0
 56 60  2  0  0  0  0
 57102  1  0  0  0  0
 57103  1  0  0  0  0
 58 59  1  0  0  0  0
 58106  1  0  0  0  0
 59 61  2  0  0  0  0
 60 61  1  0  0  0  0
 60107  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24847843

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NJKRHQRIYAWMRO-BQTSRIDJSA-N

>  <PUBCHEM_EXACT_MASS>
905.237856

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H48ClN5O13S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
906.41782

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
253

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
905.237856

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
61

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  31  8
18  37  8
22  62  6
23  63  6
25  35  5
26  67  5
31  34  8
34  36  8
36  37  8
36  39  8
37  41  8
39  42  8
29  4  6
41  43  8
42  43  8
45  46  8
45  47  8
46  49  8
47  48  8
48  51  8
49  51  8
30  5  5
55  56  8
55  58  8
56  60  8
58  59  8
59  61  8
60  61  8

>  <PHARAO_TANIMOTO>
0.328121

>  <PHARAO_TVERSKY_REF>
1

>  <PHARAO_TVERSKY_DB>
0.328121

$$$$
473727
 OpenBabel07171214472D

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  1  5  1  0  0  0  0
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  1 10  1  0  0  0  0
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  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
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 15 43  1  0  0  0  0
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 17 22  1  0  0  0  0
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 18 23  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
473727

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
864

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_NAME>
2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UOOUPHIKFMZJEA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.5

>  <PUBCHEM_EXACT_MASS>
430.215747

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H26N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
430.54354

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC

>  <PUBCHEM_CACTVS_TPSA>
31.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.215747

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
11  16  8
12  13  8
13  16  8
17  22  8
18  23  8
19  20  8
19  24  8
20  26  8
21  27  8
21  28  8
22  25  8
23  25  8
24  29  8
26  30  8
27  31  8
28  32  8
29  30  8
31  33  8
32  33  8
8  11  8
8  9  8
9  12  8

>  <PHARAO_TANIMOTO>
0.171691

>  <PHARAO_TVERSKY_REF>
0.381328

>  <PHARAO_TVERSKY_DB>
0.237983

$$$$
473726
 OpenBabel07171214472D

 56 61  0  0  1  0  0  0  0  0999 V2000
    3.0702   -1.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    0.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.2468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0171   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4240   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    3.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -1.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    1.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    1.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -3.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -4.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -4.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    1.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9632    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9591   -1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    3.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
473726

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
855

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YQCDIJPZZOKCLA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6

>  <PUBCHEM_EXACT_MASS>
416.200097

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H24N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
416.51696

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C

>  <PUBCHEM_CACTVS_TPSA>
31.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.200097

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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  17  8
10  18  8
11  14  8
12  13  8
12  14  8
16  19  8
16  23  8
17  21  8
18  22  8
19  24  8
20  26  8
20  27  8
21  25  8
22  25  8
23  28  8
24  29  8
26  30  8
27  31  8
28  29  8
30  32  8
31  32  8
5  9  3
6  11  8
6  8  8
8  13  8

>  <PHARAO_TANIMOTO>
0.188319

>  <PHARAO_TVERSKY_REF>
0.38133

>  <PHARAO_TVERSKY_DB>
0.27117

$$$$
