Version2.4 2021-04-27T08:09:10Z 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]1[C@H](Sc2nnc(n2N1)C3CC3)C C36150620 RHF 6-31G(d) (6D,7F) C[C@@H]1[C@H](Sc2nnc(n2N1)C3CC3)C C01[X(C9H14N4S1)] 78 C1 242 C[C@H]1Sc2nnc(n2N[C@@H]1C)C1CC1 C[C@H]1Sc2nnc(n2N[C@@H]1C)C1CC1 C[C@H]1Nn2c(S[C@@H]1C)nnc2C3CC3 InChIKey=RPARIPNUEJVDQQ-PHDIDXHHSA-N InChI=1S/C9H14N4S/c1-5-6(2)14-9-11-10-8(7-3-4-7)13(9)12-5/h5-7,12H,3-4H2,1-2H3/t5-,6-/m1/s1 InChI=1/C9H14N4S/c1-5-6(2)14-9-11-10-8(7-3-4-7)13(9)12-5/h5-7,12H,3-4H2,1-2H3/t5-,6-/m1/s1 C[C@@H]1[C@H](Sc2nnc(n2N1)C3CC3)C C01[X(C9H14N4S1)] 78 C01 242 C[C@H]1Sc2nnc(n2N[C@@H]1C)C1CC1 C[C@H]1S[C]2[N][N][C]([N@@]2N[C@@H]1C)C1CC1 C[C@H]1NN2[C]([N][N][C]2C3CC3)S[C@@H]1C InChIKey=RPARIPNUEJVDQQ-PHDIDXHHSA-N InChI=1S/C9H14N4S/c1-5-6(2)14-9-11-10-8(7-3-4-7)13(9)12-5/h5-7,12H,3-4H2,1-2H3/t5-,6-/m1/s1 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|7.480151|12.406247|0.246471|36.858105| |6.778979|8.935043|0.175072|17.595067|0.500000| |4.557108|6.837947|0.182615|10.385193|0.220411|388.023441| |4.363511|6.601953|0.176103|6.961448|0.172207|77.322090|36.858105| |3.403587|4.612995|0.127557|4.771158|0.124417|49.921059|14.837537|53.358707| |3.268048|4.233675|0.116635|4.007857|0.107209|35.251617|8.941823|19.046943|53.358707| |3.941350|5.191682|0.139095|4.482762|0.120155|35.198576|8.869587|12.078132|20.176952|36.858105| |5.184800|8.002331|0.201746|6.572459|0.168244|49.460693|14.113809|11.987731|12.011554|13.979749|53.358707| |7.953152|13.002094|0.250081|7.802726|0.204876|42.539522|7.747242|7.388263|7.383080|7.680443|18.472155|53.358707| |3.655865|4.340184|0.116093|3.610173|0.098961|26.020301|5.323888|7.216938|10.461879|12.879735|10.355341|8.522903|36.858105| |3.307466|3.688266|0.094729|3.204084|0.092088|22.367196|4.234972|5.744110|7.559381|7.370567|7.509274|6.994130|12.626254|36.858105| 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