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Showing structure for CDB005568 (4-Vinylquinoline)
13319577 -OEChem-12282221193D 21 22 0 0 0 0 0 0 0999 V2000 -0.4732 -2.1038 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.2618 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -0.8419 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.0148 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 1.5658 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -0.5958 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -1.2845 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 1.7829 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 0.7005 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -2.2994 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 1.0743 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 1.7253 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 2.4350 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -1.4267 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -1.5150 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 2.7916 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 0.8607 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -3.3352 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 1.3428 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 2.5013 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 1.4951 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13319577 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.62 10 0.16 11 -0.18 12 -0.3 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 3 0.31 4 0.03 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 6 1 2 3 4 7 10 rings 6 2 3 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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_CONFORMER_ID> 00CB3D9900000001 > <PUBCHEM_MMFF94_ENERGY> 40.8783 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.329 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18411135814171233697 11206711 2 18051684744239904063 12423570 1 18193256512675285313 12524768 44 18262800649123635729 12696612 119 18122624950832593899 13380535 21 18339938064001233755 13380535 76 18410568500721047706 14614273 12 18261944236760640805 14648413 74 18120094979035708945 15775835 57 18342463642226364769 16945 1 18122624946780239139 17990270 104 18050846620021624147 193761 8 18411136922278467066 19973954 147 18267303123448410753 20871998 184 17910683381583740838 21040471 1 18340199786565807378 21501502 16 18340202995011833521 22802520 49 18056502727236685558 2334 1 18411416224043482289 23463225 33 18335130969474372488 23552423 10 18337951160754098255 241688 4 17042607509619403978 2748010 2 18410575071873174655 3071541 158 18047756992574154254 369184 2 16153694470706405881 5084963 1 18058443205876408651 528886 8 18339355391536961729 53812653 8 18336829822097353160 7364860 26 18199185096895117670 81228 2 17691965281781050338 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 3.85 2.45 0.67 0.04 0.67 0.01 -1.86 0.32 0.63 0.12 0.12 -0.08 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 529.52 > <PUBCHEM_SHAPE_VOLUME> 131.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005568 (4-Vinylquinoline)