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Showing structure for CHEM063178: Benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, phenyl ester
1729312 -OEChem-09212607393D 58 63 0 0 0 0 0 0 0999 V2000 -1.5562 -1.0612 -1.0472 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -1.4165 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.6420 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -2.1392 -1.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 1.2139 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 0.0319 -0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 2.2709 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 0.3174 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -0.5238 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 1.3429 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 1.7457 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 0.3631 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 0.1264 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 0.2329 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 1.6024 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 2.5812 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 2.3686 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 1.5169 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 2.7112 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -1.8967 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -0.6552 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 1.7837 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -2.6364 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2776 -2.0190 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 1.6765 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -2.4786 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 1.8787 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -3.7118 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -2.3042 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 1.7902 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 2.1518 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -4.7902 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -3.3826 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 1.9798 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 2.3414 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 -4.6256 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7606 2.2554 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -0.7341 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 3.4699 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 3.4197 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1941 1.9635 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 3.6852 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -2.3870 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 -0.2095 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 2.0642 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0345 -3.6953 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1951 -2.6010 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 1.4299 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -3.8440 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -1.3396 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 1.5547 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 2.2226 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -5.7580 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 -3.2543 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4595 1.9074 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 2.5556 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -5.4652 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8323 2.4015 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 33 2 0 0 0 0 29 50 1 0 0 0 0 30 34 1 0 0 0 0 30 51 1 0 0 0 0 31 35 2 0 0 0 0 31 52 1 0 0 0 0 32 36 2 0 0 0 0 32 53 1 0 0 0 0 33 36 1 0 0 0 0 33 54 1 0 0 0 0 34 37 2 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1729312 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 16 9 13 11 10 12 18 5 17 2 19 3 4 6 8 7 14 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 1.49 10 -0.02 11 0.29 12 -0.01 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.27 20 -0.15 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.18 26 0.08 27 0.03 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.15 39 0.15 4 -0.65 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 0.86 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.71 7 -0.71 8 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 7 8 11 rings 6 10 12 14 15 16 19 rings 6 26 28 29 32 33 36 rings 6 27 30 31 34 35 37 rings 6 8 9 11 13 17 18 rings 6 9 13 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 001A632000000001 > <PUBCHEM_MMFF94_ENERGY> 116.5775 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.964 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18264772236565658996 10119406 146 18340769247869238287 10305334 12 18411141312141491915 10580692 12 18410575114912531562 11103572 155 18408886243989231810 117089 54 18336553832253504170 12013929 2 18130224835434226044 12643181 29 18408601440074925466 12655364 131 17772763675469407139 13540713 5 17898023566532554725 13811026 1 18411980264828906447 14040221 275 18261976089266470995 14866123 147 18408890655152773227 15021287 119 17022905683538188509 15064986 266 18340487863461166100 15064986 96 17846788386193533734 15347591 1 18337674242817433644 15439362 3 18125441913478607061 15927050 60 18335977580865365011 19301679 30 18120945159391485091 21130935 74 18340485660221954208 21814621 53 18201714102662089144 22311459 1 18338798914421593420 23569917 315 18411984672484042391 25269216 80 18115321089096257014 3383291 50 18338235951350577355 3504750 166 18268430303804848575 4073 2 18409728500076722656 4144715 1 18263365969756424096 5104073 3 18341603854957883808 513202 73 18336550537712576563 59755656 520 18335134276968624517 6009941 240 18413107268658557792 6086070 43 16486681563115437592 6441014 3 17832989726083241835 6669772 16 18339364038187454159 6698420 124 18341335492432133113 > <PUBCHEM_SHAPE_MULTIPOLES> 732.74 24.96 5.36 1.07 28.57 6.72 0.14 -0.85 -3.88 -9.33 -1.4 -1.33 -0.04 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1631.622 > <PUBCHEM_SHAPE_VOLUME> 389.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063178: Benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, phenyl ester
