MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (1042954)

CID 1199931

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 787

pubchem_cactvs_hbond_acceptor 6

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAA8YIAAAAAAAAAB9AAAHgQIAAAADAzl3waz2ZcMFAiuAydydACS8KtnCrgdiBW4ZMiZaCLgmbG2IAhijgLuyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name [2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_iupac_cas_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_iupac_systematic_name 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

pubchem_iupac_traditional_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

pubchem_nist_inchi InChI=1S/C28H29N5O3S2/c1-20-7-5-6-10-23(20)33-24(17-21-8-3-2-4-9-21)30-31-27(33)38-19-25-29-22(18-37-25)26(34)32-13-11-28(12-14-32)35-15-16-36-28/h2-10,18H,11-17,19H2,1H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 547.171181

pubchem_molecular_formula C₂₈H₂₉N₅O₃S₂

pubchem_molecular_weight 547.69156

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCC5(CC4)OCCO5)CC6=CC=CC=C6

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCC5(CC4)OCCO5)CC6=CC=CC=C6

pubchem_cactvs_tpsa 82.4

pubchem_monoisotopic_weight 547.171181

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 1

pubchem_bondannotations
1 20 8 1 21 8 10 24 8 19 20 8 25 27 8 25 29 8 27 30 8 28 33 8 28 34 8 29 32 8 30 35 8 32 35 8 33 36 8 34 37 8 36 38 8 37 38 8 7 19 8 7 21 8 8 23 8 8 24 8 9 10 8 9 23 8

CID	1199931
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	787
pubchem_cactvs_hbond_acceptor	6
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAA8YIAAAAAAAAAB9AAAHgQIAAAADAzl3waz2ZcMFAiuAydydACS8KtnCrgdiBW4ZMiZaCLgmbG2IAhijgLuyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_iupac_cas_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_iupac_systematic_name	1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
pubchem_iupac_traditional_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
pubchem_nist_inchi	InChI=1S/C28H29N5O3S2/c1-20-7-5-6-10-23(20)33-24(17-21-8-3-2-4-9-21)30-31-27(33)38-19-25-29-22(18-37-25)26(34)32-13-11-28(12-14-32)35-15-16-36-28/h2-10,18H,11-17,19H2,1H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	547.171181
pubchem_molecular_formula	C₂₈H₂₉N₅O₃S₂
pubchem_molecular_weight	547.69156
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCC5(CC4)OCCO5)CC6=CC=CC=C6
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCC5(CC4)OCCO5)CC6=CC=CC=C6
pubchem_cactvs_tpsa	82.4
pubchem_monoisotopic_weight	547.171181
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	1
pubchem_bondannotations	1 20 8 1 21 8 10 24 8 19 20 8 25 27 8 25 29 8 27 30 8 28 33 8 28 34 8 29 32 8 30 35 8 32 35 8 33 36 8 34 37 8 36 38 8 37 38 8 7 19 8 7 21 8 8 23 8 8 24 8 9 10 8 9 23 8