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Showing structure for CHEM016889: Sulfinpyrazone
5342 -OEChem-03112018063D 49 52 0 1 0 0 0 0 0999 V2000 3.6146 -1.7371 0.6817 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.0811 -3.1918 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.0967 3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -1.2507 1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.9025 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 0.1087 1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -1.8970 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -2.2330 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -2.1140 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -0.4428 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -1.3347 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -0.8354 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.5003 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -1.7816 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 2.4416 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.1760 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 1.9258 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.5339 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -1.7165 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.8008 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 0.2409 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 3.2851 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 -0.7054 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 4.2225 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.7462 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -0.8977 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.6766 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 0.0329 -2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 1.3200 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -2.5101 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -3.2844 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -2.1211 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.2781 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -1.4689 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -2.5578 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 2.1762 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 0.8872 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 1.2400 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -2.4467 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 4.5322 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 1.0173 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 3.6130 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -0.6557 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 5.2806 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.0492 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8967 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 2.6794 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -0.2445 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 2.0447 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 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 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5342 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 32 11 12 15 39 17 36 34 8 14 18 38 27 9 5 6 33 13 30 31 21 28 23 41 37 3 24 10 19 35 20 25 22 26 42 2 29 40 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 0.24 10 0.57 11 0.19 12 0.12 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 6 -0.18 7 0.12 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 anion 5 5 6 7 9 10 rings 6 12 14 16 19 21 23 rings 6 13 15 17 20 22 24 rings 6 18 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000014DE00000001 > <PUBCHEM_MMFF94_ENERGY> 99.696 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18189911970788136550 10764073 3 13469595199847846555 11070050 100 11964782587777737605 11445158 3 16404547774169895211 11725454 13 14490469734187312555 12166972 35 17751054956798511402 12633257 1 8574712395059310606 12788726 201 18341050731182772965 13149001 5 18119802766946830259 14739800 52 13336667508430660439 14840074 17 18196391246808678273 14910302 57 17346319241719109774 14955137 171 18200887266008201099 15419009 47 17479752515971570934 15475509 8 17775287149808630029 15484559 13 15243654311661175870 15664445 248 18057305396205239304 16989378 47 17700108170897768295 17492 54 18334006229124407703 17809404 112 15936421065248831404 17974551 9 12902127451562966510 1813 80 17917702548289091655 192875 21 18041830728101138442 21033648 29 14923948929458326686 21095088 737 18261686938613742564 21285901 2 17417512688173733682 21315764 21 16732978717894697404 2132832 1 17899109664924275994 21864079 5 17970930881352954512 22907989 373 18335719225185210800 26353 1 18059010721459199696 3027735 51 18129112138272091439 3388396 114 18334019402264397956 5081480 168 18128253592038096731 508180 173 16011820994130566134 > <PUBCHEM_SHAPE_MULTIPOLES> 573.09 10.04 4.06 3.01 6.13 4.11 -0.14 -1.76 -9.71 -1.98 1.16 1.03 -0.49 -2.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1233.958 > <PUBCHEM_SHAPE_VOLUME> 313.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016889: Sulfinpyrazone
