Version2.4 2021-04-27T09:09:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CN(C[C@@H](O1)C)c2nnc(s2)[S-] C44241576 RHF 6-31G(d) (6D,7F) C[C@@H]1CN(C[C@@H](O1)C)c2nnc(s2)[S-] C01[X(C8H12N3O1S2)] 72 C1 242 C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)[S-] C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)[S-] C[C@H]1CN(C[C@@H](C)O1)c2sc([S-])nn2 InChIKey=KRYQOLJWSLJRNP-OLQVQODUSA-M InChI=1S/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/p-1/t5-,6+ InChI=1/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/p-1/t5-,6+/fC8H12N3OS2/q-1 C[C@@H]1CN(C[C@@H](O1)C)c2nnc(s2)[S-] C01[X(C8H12N3O1S2)] 72 C01 242 C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)[S-] C[C@@H]1O[C@H](C)CN(C1)C1=N[N][C](S)S1 C[C@H]1CN(C[C@@H](C)O1)C2=N[N][C](S)S2 InChIKey=KRYQOLJWSLJRNP-OLQVQODUSA-N InChI=1S/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/t5-,6+ InChI=1/C8H13N3OS2/c1-5-3-11(4-6(2)12-5)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)/t5-,6+/f/h13H 1117.6215795734 -1343.1609592 1-A 4733.6542 61 181 242 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.82332 -91.69729 -20.47806 -15.47426 -15.43802 -15.41349 -11.19880 -11.19498 -11.18990 -11.16514 -11.16296 -11.15347 -11.14349 -11.14022 -8.83572 -8.70640 -6.51820 -6.51714 -6.51535 -6.39028 -6.38686 -6.38652 -1.30922 -1.20953 -1.14275 -1.00215 -0.96647 -0.92452 -0.89932 -0.86373 -0.81591 -0.75652 -0.74017 -0.70448 -0.64356 -0.60666 -0.59251 -0.57251 -0.55362 -0.53362 -0.51937 -0.49408 -0.48125 -0.47877 -0.46148 -0.45223 -0.44590 -0.43507 -0.42806 -0.40480 -0.40202 -0.37625 -0.34772 -0.33278 -0.30895 -0.27982 -0.24986 -0.24652 -0.22260 -0.13532 -0.11308 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.29171 0.30035 0.31833 0.32585 0.34070 0.36010 0.37016 0.38318 0.38778 0.38970 0.39785 0.40321 0.41741 0.42510 0.42875 0.43496 0.45026 0.46048 0.47101 0.48521 0.49942 0.52897 0.53775 0.55127 0.55516 0.56112 0.57152 0.61151 0.65457 0.67262 0.70056 0.71467 0.75223 0.77000 0.79055 0.81734 0.82289 0.83272 0.83665 0.84805 0.86292 0.88174 0.90541 0.91783 0.92541 0.94456 0.95101 0.95940 0.97812 0.98824 1.01888 1.02436 1.03511 1.05836 1.07838 1.08617 1.10599 1.12647 1.13467 1.14941 1.16675 1.16792 1.18385 1.18733 1.20428 1.22226 1.23145 1.24410 1.24792 1.25408 1.25593 1.26255 1.26810 1.27320 1.28583 1.29083 1.29931 1.30229 1.31088 1.31926 1.33015 1.35353 1.36373 1.38597 1.40786 1.42223 1.43255 1.44012 1.46328 1.48608 1.50876 1.54639 1.56743 1.58223 1.62241 1.63556 1.65161 1.67339 1.68046 1.69395 1.73383 1.76925 1.79418 1.80222 1.84557 1.87101 1.91216 1.97800 1.98301 2.00722 2.03866 2.06050 2.09775 2.13406 2.14665 2.15652 2.17363 2.21567 2.24006 2.27705 2.29316 2.32535 2.34847 2.37722 2.39250 2.39984 2.40540 2.42348 2.44124 2.47149 2.47486 2.51411 2.55416 2.57401 2.58371 2.61508 2.62575 2.62953 2.66373 2.68348 2.70568 2.72746 2.75882 2.78839 2.81557 2.84659 2.86022 2.89463 2.93594 2.94392 2.95868 2.99991 3.01188 3.02276 3.06985 3.11254 3.13779 3.16319 3.19763 3.23359 3.25230 3.37352 3.39620 3.45768 3.48815 3.62751 3.68620 4.32782 4.47769 4.52978 4.58141 4.69069 4.71039 4.72740 4.78286 4.82813 4.85682 4.87473 4.97023 5.10492 5.13363

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|XX|YY|ZZ|XY|XZ|YZ| -57.5415 27.1247 30.4168 4.7570 -0.5444 2.7249

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27.450363 11 6 7 8 16 6 3 1 1

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