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Showing structure for CHEM060795: N1-(1,3-Benzothiazol-2-yl)-N1-(3-chlorophenyl)-4-nitrobenzamide
2796851 -OEChem-09192614133D 40 43 0 0 0 0 0 0 0999 V2000 -1.3385 -3.9570 -1.9467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -1.1520 0.2670 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 2.6163 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 0.8908 1.1211 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3658 0.5218 -1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 0.3108 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 1.3906 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.7822 0.0203 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0403 0.3458 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.9729 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 1.4909 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 -0.3626 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 1.0002 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 1.3062 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -1.7273 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -1.3175 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -0.9101 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 1.8429 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 1.4245 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 1.0179 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -2.9497 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -2.5395 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 1.2499 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 0.8435 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 0.9596 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 -0.0543 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 1.3046 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -3.3557 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -1.3996 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.6837 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -1.9701 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 2.9060 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 1.6535 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 0.9284 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -2.8554 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 1.3479 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 0.6183 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 -0.4577 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 1.9550 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -4.3055 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 25 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 18 27 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 28 2 0 0 0 0 22 28 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 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 26 27 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 2796851 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 58 23 33 49 28 52 60 27 9 4 56 17 32 43 53 29 22 21 38 1 62 30 44 36 8 59 25 26 3 64 16 57 6 20 55 24 61 7 15 50 41 31 46 54 13 5 63 48 35 39 47 37 51 11 10 14 42 45 40 34 18 12 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.18 10 0.12 11 0.54 12 0.04 13 0.23 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 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 -0.52 40 0.15 5 -0.52 6 -0.24 7 -0.57 8 0.91 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 5 2 7 9 12 13 rings 6 10 15 16 21 22 28 rings 6 12 13 17 18 26 27 rings 6 14 19 20 23 24 25 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> 002AAD3300000002 > <PUBCHEM_MMFF94_ENERGY> 116.6354 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17531247297155799016 10906281 52 18272104798312399524 1100329 8 18337111279741629584 11421498 54 17702950215276817049 11488393 25 17979636736785901319 11578080 2 17486762245678607288 12236239 1 18059856143091380305 12422481 6 18048349835801150075 12597179 24 17989212537975587374 12788726 201 18195231437502361882 12969540 114 18114168722888597900 13140716 1 18264494060709166720 13533116 47 18130223758140453842 13583140 156 17022624173895764504 14674994 50 16127522859855113791 14787075 74 18272370845597771545 14790565 3 18339364054460403344 15849732 13 17530967981813805076 17492 54 18262777641374228231 18681886 176 18340759425564057169 20197701 30 18261671489278547743 20602899 9 17632580452416969218 21033648 29 18114727279566086628 21033650 10 16915691132261837024 21236236 1 18337954601107681659 21344244 181 17988934335711423119 21521721 280 18410296904327555729 22224240 67 18335424556607121537 23227448 37 18187086200008361004 23419403 2 16341159120436530203 23559900 14 18339920511509631880 23569917 315 18413112736105453351 23569943 247 17557158203049516950 249057 3 18407761431225612182 283562 15 18266459810720448417 3178227 256 18261967297046818569 335352 9 18408042901823024622 3383291 50 18265330600100897434 34934 24 18260547844651444530 38695281 34 18341891832266809751 404807 14 15762777143599585782 4258327 124 17750531731066312564 4340502 62 16443067170835847904 469060 322 16081362016020907615 474229 33 18408887313245768761 5104073 3 18335977684387185752 5171179 24 17626939025742277201 59755656 520 18411976970815987039 6669772 16 18336829693307071230 > <PUBCHEM_SHAPE_MULTIPOLES> 549.4 13.71 3.43 1.32 8.59 3.83 -0.04 -8.05 0.46 -1.86 0.7 -1.41 0.81 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1204.338 > <PUBCHEM_SHAPE_VOLUME> 298.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060795: N1-(1,3-Benzothiazol-2-yl)-N1-(3-chlorophenyl)-4-nitrobenzamide
