annotate test-data/6mol.sdf @ 2:06d9381593a4 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/align-it commit 00844534f9a2ffdf41fb9d5186d9a1e574c302d2"

3639
  -OEChem-06261205352D

 25 26  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

$$$$
3440
  -OEChem-06261205352D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000    1.8644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0544    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

$$$$
5770
  -OEChem-06261205352D

 84 89  0     1  0  0  0  0  0999 V2000
   10.9540   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    1.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3102    1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031   -2.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9356   -0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    2.1163    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1621    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9668    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2526    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891   -0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6372    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3746   -0.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9679    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0198    0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3114   -0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6440    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2904   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9566   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9368   -2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282    1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    0.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6444    0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    3.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602    3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8001   -2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372   -2.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984   -1.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4712    1.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5865    2.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8037    2.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4086    2.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745   -2.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5237   -3.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3991   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0642   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0149    0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1395    0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 28  1  0  0  0  0
 20  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 38  1  0  0  0  0
  7 42  1  0  0  0  0
  8 39  1  0  0  0  0
  8 43  1  0  0  0  0
  9 41  1  0  0  0  0
  9 44  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  6  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  1  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 65  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
 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

$$$$
24847843
  -OEChem-06261205352D

109115  0     1  0  0  0  0  0999 V2000
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    5.4267   11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8172   11.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3901    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   12.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0261    8.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0142   13.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    6.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2625   12.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674   11.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332    7.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    6.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579    6.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5230    9.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   10.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5983   10.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    3.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    3.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    3.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    0.0000    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
  2 19  1  0  0  0  0
  2 55  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 59  1  0  0  0  0
 29  4  1  6  0  0  0
  4 38  1  0  0  0  0
 30  5  1  1  0  0  0
  5 40  1  0  0  0  0
  6 35  1  0  0  0  0
  6 44  1  0  0  0  0
  7 35  2  0  0  0  0
  8 40  2  0  0  0  0
  9 43  1  0  0  0  0
  9 50  1  0  0  0  0
 10 48  1  0  0  0  0
 10 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 53  1  0  0  0  0
 12 51  1  0  0  0  0
 12 54  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 31  1  0  0  0  0
 18 37  1  0  0  0  0
 18 78  1  0  0  0  0
 19 57  1  0  0  0  0
 19104  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20105  1  0  0  0  0
 21108  1  0  0  0  0
 21109  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  6  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 63  1  6  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 29  1  0  0  0  0
 25 35  1  1  0  0  0
 25 66  1  0  0  0  0
 26 31  1  0  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  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
 33 77  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 37 41  1  0  0  0  0
 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
 39 82  1  0  0  0  0
 40 45  1  0  0  0  0
 41 43  2  0  0  0  0
 41 83  1  0  0  0  0
 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

$$$$
473727
  -OEChem-06261205352D

 59 64  0     0  0  0  0  0  0999 V2000
    4.3062   -0.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6594    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6594   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437    3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -3.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -4.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084   -1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    2.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    3.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    4.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 47  1  0  0  0  0
 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
 28 54  1  0  0  0  0
 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

$$$$
473726
  -OEChem-06261205352D

 56 61  0     1  0  0  0  0  0999 V2000
    3.5998   -0.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.1891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5460   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -3.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021   -1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -4.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    2.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    2.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5424    3.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    4.4653    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

$$$$