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Showing structure for CHEM060022: 3-Benzyl-7-(methylthio)-4H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazol-4-one
2825642 -OEChem-09192601263D 29 31 0 0 0 0 0 0 0999 V2000 3.4545 1.2742 1.0471 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.9968 0.2234 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -0.9359 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 0.2095 -0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 2.0618 0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -0.6443 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 2.2014 0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 0.9191 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 1.0549 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 0.1280 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -0.0175 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 1.2950 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 0.7821 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -1.2546 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -0.2029 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 0.0461 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -1.9907 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -1.3402 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -2.5894 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 0.4656 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.9222 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 1.8615 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -1.7760 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 0.5523 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 -3.0699 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -1.9133 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -3.1042 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -2.4474 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.2159 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2825642 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 16 24 34 14 27 32 19 26 20 25 13 31 28 33 17 5 11 15 30 29 3 23 10 18 2 21 12 7 4 8 9 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.28 10 -0.14 11 0.63 12 0.65 13 -0.15 14 -0.15 15 0.73 16 -0.15 17 -0.15 18 -0.15 19 0.23 2 -0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.06 5 -0.45 6 -0.51 7 -0.45 8 0.2 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 19 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 4 6 12 15 rings 6 10 13 14 16 17 18 rings 6 4 5 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 002B1DAA00000001 > <PUBCHEM_MMFF94_ENERGY> 45.9333 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.624 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17621300357118156056 10498660 4 11383568754314053915 11046707 91 18040152924685600583 11552529 35 17914609703305260951 11796584 16 17749380413110157394 12251169 10 18202006585618827669 12596602 18 17489303126946274650 12633257 1 18201445791607438363 12670546 177 12179849402627231706 12892183 10 18200311159852566281 13103583 49 18272100374316548539 13675066 3 16487259867539791348 14123255 352 11312053249161784306 14251751 18 17677035842833380194 14251764 30 17313683623678176115 14251764 38 11599708610750052658 14341114 176 18342747350754731761 14576447 43 14345797179420503760 14790565 3 17764867288292385720 15209289 33 18187086165274342763 15209294 21 15626216897232984838 15375462 189 18408603660377942586 15527383 91 18201722859578405840 17780758 139 18272367533940258922 17959699 21 10087630512412741034 1813 80 17603585257039759852 18186145 218 8646501750903889629 18785283 64 18118960528498430496 193927 3 17167870767815325411 200 152 13912314685957705324 20281475 54 18335140924797224909 20681677 274 18197781201098481345 20739085 24 18202290229554555392 20871999 31 12685089302569413001 21403212 168 18268156362527290489 21637258 2 17385719214176470898 22620623 9 16443609217310092231 22950370 63 18408047307842304520 231179 274 12247689261407752964 23184049 59 17917428752444854988 23379529 103 15793169027738233179 23402539 116 14923940111858494756 23402655 69 11386356054528095575 23503953 91 17275384317498317366 235170 7 15140956232154962922 23559900 14 18114452392957665052 2838139 119 11239995633839249042 316301 35 18260545666903189330 3286 77 18341053042233536469 33382 64 17822016359107392442 341906 21 13110956548349067842 3472631 163 11599460053014238491 474 4 10879999055673800355 5104073 3 18201718474458663930 57096353 35 13262678106384188748 5924683 9 17774716584673029999 7097593 13 18127968813624698453 7970288 3 17458637773544149571 > <PUBCHEM_SHAPE_MULTIPOLES> 372.92 10.67 2.22 1.29 3.08 0.48 0.12 6.59 -4.2 1.01 -0.53 -0.57 0.03 0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.529 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060022: 3-Benzyl-7-(methylthio)-4H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazol-4-one
