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Showing structure for CHEM059875: 3-[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]-5-(2-thienyl)pyridine
2814429 -OEChem-09182623223D 39 43 0 0 0 0 0 0 0999 V2000 4.4375 -2.1562 1.2208 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.7959 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 2.6184 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 2.9757 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 2.5448 0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -0.2926 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 0.4403 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -1.1606 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 1.3479 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 0.3191 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -0.1829 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -1.2698 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -1.8935 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 1.6569 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -0.5341 -2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.8812 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 0.2106 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 0.3969 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -0.9189 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -1.7726 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -1.0807 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 2.6875 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 1.3068 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 -1.6273 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -2.9409 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -3.3517 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 0.8838 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 0.4704 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 -1.9308 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -2.5668 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -0.6281 -3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -0.4515 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -0.8253 3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 -2.3453 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 3.6962 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 1.2292 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -1.1133 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -3.5534 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -4.2967 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2814429 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 15 45 2 44 11 23 26 52 20 13 38 7 36 24 34 46 12 19 14 51 8 30 35 22 33 48 37 32 6 29 10 43 3 31 5 9 47 4 16 28 50 25 21 42 27 39 18 40 41 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.05 15 -0.15 16 0.43 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.16 23 0.16 24 -0.15 25 -0.15 26 -0.11 27 0.15 28 0.15 29 0.15 3 -0.34 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 -0.34 5 -0.62 7 0.05 9 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 5 1 21 24 25 26 rings 5 2 3 4 9 16 rings 6 5 14 17 18 22 23 rings 6 6 7 8 10 12 15 rings 6 6 8 11 13 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 002AF1DD00000001 > <PUBCHEM_MMFF94_ENERGY> 70.419 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.476 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 14405194966653651876 10622 236 17558521833427202591 10928967 22 18271811194300864990 11135926 11 18267582593166427076 11796584 16 17604416488115175449 11991303 11 17899702258784912917 12107183 9 17986407602377524697 12422481 6 17489034746944716479 12596602 18 16844730987528417472 12633257 1 16200157616198946433 13103583 49 16774082847375395850 13383661 66 17606142768589460675 13533116 47 18200876291818075067 13544653 18 18409164437104636805 1361 87 18187654574105297394 13690498 29 18267596715023898748 13941219 33 18336838524207419545 144659 39 12535342346932411830 14910302 57 16950827138053600287 14950920 106 15697416880928890638 15361156 5 18337678524778346540 15510800 12 18260823796110776370 15537594 2 18201442531716464852 15669420 48 16010467714270324662 17492 89 18341888559512311980 17870717 6 17240761792221047287 1813 80 18200329830244772325 19377110 9 17418085564191942536 193927 3 18410293575785585390 19841028 212 18200303450930427159 20645477 70 18337379526550988340 20693207 138 17894625954836642293 21033650 10 15936965228466855652 21623969 137 18335700611008050496 21796203 349 18129681750410976074 221490 88 18410856517476411992 22393880 68 17531232933745457106 22849339 104 16587743170583562235 22907989 373 13334748950476048193 23559900 14 17894343380422208852 27425 322 12613576976463218959 3089732 80 18333739021908339306 312425 83 14924499720222345186 314194 84 18270395121759993828 3146122 67 17835245537127544254 345986 75 17703796924459903888 34797466 226 16950565535985351773 3737641 26 18412552028445849816 44062 13 18194398892677994052 445580 182 16988003769372126074 46194498 28 17169281527154135684 484985 159 18188781531069272459 5104073 3 18201153261479938456 5486654 36 18267873774489470024 613672 6 18262503879647155936 6431902 208 18337671906640048150 7064713 232 16343985805701162967 7970288 3 18411702131659317471 86090 222 17968667128165646746 > <PUBCHEM_SHAPE_MULTIPOLES> 518.1 14.38 3.57 1.94 4.3 0.32 -0.15 -12.64 0.13 4.85 0.53 -3.28 -1.01 1.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1165.683 > <PUBCHEM_SHAPE_VOLUME> 276.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059875: 3-[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]-5-(2-thienyl)pyridine
