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Showing structure for CHEM060075: 5-[(2,4-Dinitrophenyl)thio]-4-[(4-methylphenyl)sulfonyl]-1,3-thiazole
2806271 -OEChem-09192602273D 39 41 0 0 0 0 0 0 0999 V2000 2.3209 0.4564 -1.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 1.5741 -0.7857 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 1.3192 2.1642 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 1.7829 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -0.6357 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 2.5742 0.0197 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0387 3.0970 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 -3.5998 0.1351 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5296 -1.9659 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.5034 1.6317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 2.2492 -0.2093 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3648 -2.3769 0.1660 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9123 -0.0968 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 0.7409 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.4600 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 0.8242 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 1.1822 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 -0.9810 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.9020 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.3822 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 0.4309 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 0.8663 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -1.4532 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -0.9329 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 -0.0642 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -1.4291 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 0.7777 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.8634 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -2.1947 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 1.8906 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.9667 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 1.1096 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -1.3001 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 -0.7099 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 -2.3760 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 -1.6422 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6354 0.2665 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 0.6696 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -2.9184 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 27 2 0 0 0 0 11 22 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 28 2 0 0 0 0 24 33 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 M CHG 4 6 -1 8 -1 11 1 12 1 M END > <PUBCHEM_COMPOUND_CID> 2806271 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 37 51 19 22 48 68 13 46 36 59 35 47 67 42 65 53 62 14 43 5 31 54 45 17 55 64 23 69 41 49 58 34 50 56 15 21 12 38 6 4 28 10 3 26 61 52 30 63 27 16 20 57 29 44 25 66 24 8 11 18 40 60 33 32 2 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.37 10 -0.57 11 0.91 12 0.91 13 -0.01 14 0.16 15 -0.15 16 -0.15 17 0.1 18 -0.14 19 -0.15 2 -0.16 20 -0.15 21 0.1 22 0.13 23 0.14 24 -0.15 25 -0.15 26 0.13 27 0.23 28 -0.15 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 5 -0.65 6 -0.52 7 -0.52 8 -0.52 9 -0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 3 10 14 17 27 rings 6 13 15 16 18 19 20 rings 6 21 22 24 25 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 002AD1FF00000001 > <PUBCHEM_MMFF94_ENERGY> 76.2024 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.081 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18261961842264259844 10675989 125 16761423912365711273 11545043 162 18343297076556583049 11646440 116 16702308974635231098 117089 54 17899708044048143715 11796584 16 18341331081168065902 12035758 1 16988839514743084010 12166972 35 18409171039102191452 12236239 1 18113901550680594476 12633257 1 16702025347974539135 13673619 4 18272373117772257369 13782708 43 18060135496248563615 14251751 18 18413389843278745366 14251764 30 18340205305741474067 14347332 77 18409167753256797551 15183329 4 17095239216382089418 17349148 13 16298669400372905764 18393751 57 16117363544962248073 20642791 268 12751240324221826376 21344244 181 17458912650918220266 21521239 73 17240479243354748482 21623969 137 17704075088396578590 22393880 68 17240749705771548821 23536379 177 18335139748540804928 23559900 14 18339915017850879725 23569943 247 16879616087129573386 314173 85 15626502774873271824 329604 57 18272375299626277488 392239 28 16630515246724811310 397830 11 18272357712152120544 4073 2 18187089460052179490 4098825 35 18410014355361152992 439807 62 18410857685143280579 5104073 3 18272933829910911872 5265222 85 18271811284921809438 559249 180 18335700511891447751 57527295 17 16914231990185067493 57527585 21 12180942377532119827 6009941 240 18270115708562712092 7226269 152 17702663224966512305 7495541 125 18201999962795399696 7970288 3 18120655992471251679 8863177 126 18058727060397500171 9862886 166 18201718414608923504 > <PUBCHEM_SHAPE_MULTIPOLES> 537.62 16.92 2.87 1.46 11.17 0.83 -0.82 10.49 -0.3 -5 0.01 0.75 -0.7 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.083 > <PUBCHEM_SHAPE_VOLUME> 303.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060075: 5-[(2,4-Dinitrophenyl)thio]-4-[(4-methylphenyl)sulfonyl]-1,3-thiazole
