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3250657
Mrv0541 03231108492D
18 19 0 0 0 0 999 V2000
3.0160 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1977 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 -1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -1.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 1.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 11 2 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
4 18 1 0 0 0 0
5 9 2 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3250657
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
858
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6
> <PUBCHEM_CACTVS_HBOND_DONOR>
0
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/sAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGAAAAYAAABVAAAHgAAAAAADQyBkAAwwIIAAACoAaRyRACCAAAgAgAIiAEwZIgIIDKAkZGAIABggAAIyAcYioCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
> <PUBCHEM_IUPAC_CAS_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
> <PUBCHEM_IUPAC_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-quinone
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H22N4O2/c37-31-27(33-21-13-5-1-6-14-21)25-26(29(31)35-23-17-9-3-10-18-23)30(36-24-19-11-4-12-20-24)32(38)28(25)34-22-15-7-2-8-16-22/h1-20,25-26H
> <PUBCHEM_IUPAC_INCHIKEY>
FRTLBFOJFRFGTC-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
6
> <PUBCHEM_EXACT_MASS>
494.174276
> <PUBCHEM_MOLECULAR_FORMULA>
C32H22N4O2
> <PUBCHEM_MOLECULAR_WEIGHT>
494.54268
> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N=C2C3C(C(=NC4=CC=CC=C4)C2=O)C(=NC5=CC=CC=C5)C(=O)C3=NC6=CC=CC=C6
> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N=C2C3C(C(=NC4=CC=CC=C4)C2=O)C(=NC5=CC=CC=C5)C(=O)C3=NC6=CC=CC=C6
> <PUBCHEM_CACTVS_TPSA>
83.6
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.174276
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
38
> <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>
7
> <PUBCHEM_COORDINATE_TYPE>
1
3
> <PUBCHEM_BONDANNOTATIONS>
15 19 8
15 23 8
16 20 8
16 24 8
17 21 8
17 25 8
18 22 8
18 26 8
19 27 8
20 28 8
21 29 8
22 30 8
23 31 8
24 32 8
25 33 8
26 34 8
27 35 8
28 36 8
29 37 8
30 38 8
31 35 8
32 36 8
33 37 8
34 38 8
$$$$
|
