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Showing structure for CHEM013755: Azafeniden
443029 -OEChem-10091910363D 35 37 0 0 0 0 0 0 0999 V2000 -0.7361 -3.1803 -0.7214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.2229 0.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 2.0772 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 0.5682 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 0.9455 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 -1.0813 0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 1.4681 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5917 0.3423 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 2.0141 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -0.8091 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -0.3305 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 1.0603 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.7280 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 0.1428 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -2.0618 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -0.3096 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -2.5140 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -1.6380 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.7199 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 2.1929 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 2.5824 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 1.0814 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 2.2732 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 -0.0235 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 0.7309 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 2.6652 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 2.6123 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 -1.3535 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -1.5214 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 1.1723 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -3.5501 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 1.4917 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 2.5077 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2403 2.9277 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 2 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 3 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443029 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 43 31 47 48 7 14 50 52 37 13 39 34 46 55 51 18 12 30 44 22 15 9 42 45 40 53 28 33 35 41 54 6 27 26 21 36 24 17 23 5 10 49 19 25 20 2 29 11 38 8 4 3 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 10 0.3 11 0.06 12 0.45 13 0.69 14 0.12 15 -0.15 16 0.18 17 0.08 18 -0.15 19 0.18 2 -0.18 20 0.48 21 -0.2 22 -0.18 3 -0.57 31 0.15 32 0.15 35 0.18 4 -0.36 5 -0.42 6 -0.11 7 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 5 5 6 7 12 13 rings 6 14 15 16 17 18 19 rings 6 5 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0006C29500000001 > <PUBCHEM_MMFF94_ENERGY> 69.2137 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18339360877039166134 10165383 225 18341897445657709880 10411042 1 17691125938225465150 10493431 412 18339080500776920164 10835480 77 18334288739732205413 12236239 1 16271353098731877763 12293681 160 17846505876398580840 12390115 104 18271539670383239265 12403259 415 18114741534250480749 12788726 201 17346609538326908584 13540713 5 18268127912384924398 1454969 45 18267583692709469463 14790565 3 18412831304035710720 15196674 1 18409729547621266921 15342168 16 18410008853565867756 15475509 35 16515955957727159098 15961568 22 18113338621880847900 17844677 252 18338522919886163681 17980427 23 17894632599615299365 19784866 170 18335703874787614841 200 152 17702090384161940907 21033650 10 14692307117842146395 21267235 1 18338243644001364747 21452121 103 18407758132100060472 21709351 56 18268139864608418511 21756936 100 18199742717036750548 23227448 37 18269274728328090726 23402539 116 18188489060897487079 23557571 272 17241613806242106999 23559900 14 18121496856429967779 245318 6 17388556074752482796 25147074 1 18268974531942948934 293599 30 18341614866847815848 335352 9 18411982447769759942 3411729 13 18334293180753983536 34934 24 18335698385761407795 350125 39 18338518534845535908 5104073 3 18260835860610256849 56616090 163 18341057410516015470 59554788 170 18337675222349006652 59755656 215 18411426111944583732 6327066 14 18337668732627568244 633830 44 18337664226763542119 7808743 9 18267018534926476176 9709674 26 18052258397811294783 9999458 23 18334858265011446910 > <PUBCHEM_SHAPE_MULTIPOLES> 429.81 12.68 3.37 0.72 0.3 0.81 0 -9.34 -0.95 3.54 0.67 -0.13 0.06 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.229 > <PUBCHEM_SHAPE_VOLUME> 244 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013755: Azafeniden
