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Showing structure for CHEM027335: 1-(Methylsulfinyl)propyl propyl disulfide
14704627 -OEChem-09042105073D 27 26 0 1 0 0 0 0 0999 V2000 2.7125 0.8224 0.1561 S 0 0 2 0 0 0 0 0 0 0 0 0 0.1333 -0.2175 1.3332 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -1.1431 0.6792 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 1.1558 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -0.0991 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4643 -1.4714 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -2.4576 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 0.2731 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 -0.1952 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 2.3459 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.9867 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 0.5095 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -1.3110 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -1.9502 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -2.0569 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -3.3763 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.7373 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 0.8494 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 0.9165 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -0.8427 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 -0.7799 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 2.6679 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 3.1215 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 2.2071 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 1.5790 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 0.6350 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 1.6415 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14704627 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 442 625 635 586 21 412 259 591 646 255 152 326 166 590 436 546 438 95 156 399 576 522 229 617 404 116 159 514 333 298 571 541 402 164 353 147 440 139 88 257 247 54 154 222 280 610 67 344 467 324 643 369 251 366 535 153 359 252 629 613 15 358 619 361 554 165 233 65 43 439 190 621 56 179 456 228 498 23 437 72 509 162 76 283 12 47 272 227 149 595 102 218 480 17 641 340 649 114 321 58 415 2 465 560 600 367 304 548 297 34 264 111 355 64 337 177 427 396 249 141 11 460 270 53 481 142 173 527 69 145 374 268 579 463 592 640 208 384 394 99 373 216 44 140 581 524 245 243 420 118 316 349 528 291 443 346 499 115 52 484 497 651 413 237 253 70 41 519 214 225 96 13 84 375 107 37 101 8 25 320 313 14 60 109 370 489 183 226 27 55 9 135 329 77 210 187 132 7 20 178 61 207 234 78 143 45 63 195 236 35 383 393 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 0.11 10 0.19 2 -0.23 3 -0.23 4 -0.5 5 0.42 8 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 11 hydrophobe 1 4 acceptor 1 7 hydrophobe 4 2 3 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00E05FF300000001 > <PUBCHEM_MMFF94_ENERGY> 0.2004 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12251169 10 11674877801488067001 14251717 144 18342457010902400246 170605 34 18114178657364179323 177051 138 11383828282049683269 18186145 218 17915193518346300368 20201158 50 18412547621545458641 20606313 2 18411416193989254280 20645476 183 17845928623972078455 20645477 70 18342740668097251719 20671657 53 18056488248575402646 20711983 171 17386568106189043128 21947302 44 18408325470998511330 22096605 113 18342453785550402345 22959321 8 18339372966574863392 23402655 69 18343864403239999445 23557571 272 17896048787877297115 23598291 2 17701837487438539235 3060560 45 18131633404555350332 81539 233 18335703875151514230 > <PUBCHEM_SHAPE_MULTIPOLES> 232.05 7.52 2.24 1.12 9.84 0.17 0.1 -2.63 -2.53 -2.37 0.1 -0.23 -0.07 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 378.017 > <PUBCHEM_SHAPE_VOLUME> 162.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027335: 1-(Methylsulfinyl)propyl propyl disulfide
