mirror of
https://github.com/rdkit/rdkit.git
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148 lines
3.0 KiB
Plaintext
148 lines
3.0 KiB
Plaintext
3250657
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Mrv0541 03231105552D
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9 9 0 0 0 0 999 V2000
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4.0709 -1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.0709 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1105 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3259 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3259 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8410 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2640 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2640 -1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 6 2 0 0 0 0
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1 9 1 0 0 0 0
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2 5 2 0 0 0 0
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2 8 1 0 0 0 0
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3 4 1 0 0 0 0
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3 5 1 0 0 0 0
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4 6 1 0 0 0 0
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5 7 1 0 0 0 0
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6 7 1 0 0 0 0
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M END
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> <PUBCHEM_COMPOUND_CID>
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3250657
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> <PUBCHEM_COMPOUND_CANONICALIZED>
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1
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> <PUBCHEM_CACTVS_COMPLEXITY>
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858
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> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
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6
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> <PUBCHEM_CACTVS_HBOND_DONOR>
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0
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> <PUBCHEM_CACTVS_ROTATABLE_BOND>
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4
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> <PUBCHEM_CACTVS_SUBSKEYS>
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AAADceB/sAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGAAAAYAAABVAAAHgAAAAAADQyBkAAwwIIAAACoAaRyRACCAAAgAgAIiAEwZIgIIDKAkZGAIABggAAIyAcYioCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==
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> <PUBCHEM_IUPAC_OPENEYE_NAME>
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1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
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> <PUBCHEM_IUPAC_CAS_NAME>
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1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
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> <PUBCHEM_IUPAC_NAME>
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1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
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> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione
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> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-quinone
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> <PUBCHEM_IUPAC_INCHI>
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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
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> <PUBCHEM_IUPAC_INCHIKEY>
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FRTLBFOJFRFGTC-UHFFFAOYSA-N
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> <PUBCHEM_XLOGP3_AA>
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6
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> <PUBCHEM_EXACT_MASS>
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494.174276
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> <PUBCHEM_MOLECULAR_FORMULA>
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C32H22N4O2
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> <PUBCHEM_MOLECULAR_WEIGHT>
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494.54268
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> <PUBCHEM_OPENEYE_CAN_SMILES>
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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
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> <PUBCHEM_OPENEYE_ISO_SMILES>
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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
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> <PUBCHEM_CACTVS_TPSA>
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83.6
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> <PUBCHEM_MONOISOTOPIC_WEIGHT>
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494.174276
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> <PUBCHEM_TOTAL_CHARGE>
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0
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> <PUBCHEM_HEAVY_ATOM_COUNT>
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38
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> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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0
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> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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0
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> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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0
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> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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0
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> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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0
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> <PUBCHEM_COMPONENT_COUNT>
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1
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> <PUBCHEM_CACTVS_TAUTO_COUNT>
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7
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> <PUBCHEM_COORDINATE_TYPE>
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1
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3
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> <PUBCHEM_BONDANNOTATIONS>
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15 19 8
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15 23 8
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16 20 8
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16 24 8
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17 21 8
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17 25 8
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18 22 8
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18 26 8
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19 27 8
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20 28 8
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21 29 8
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22 30 8
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23 31 8
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24 32 8
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25 33 8
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26 34 8
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27 35 8
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28 36 8
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29 37 8
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30 38 8
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31 35 8
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32 36 8
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33 37 8
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34 38 8
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$$$$
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