Version2.5 2023-01-03T21:28:39Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NC2(C)C=NN=CNCC12 RHF 6-31G(d) (6D,7F) CC1NC2(C)C=NN=CNCC12 C1[X(C8H14N4)] 72 C1 208 CC1NC2(C)C=NN=CNCC12 CC12NC(C2CNC=NN=C1)C CC1NC2(C)C=NN=CNCC12 InChIKey=JHWMOUBBDROJRI-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h4-7,12H,3H2,1-2H3,(H,9,11) InChI=1/C8H14N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h4-7,12H,3H2,1-2H3,(H,9,11)/f/h9H CC1NC2(C)C=NN=CNCC12 C01[X(C8H14N4)] 72 C1 208 CC1NC2(C)C=NN=CNCC12 C[C@H]1N[C@@]2([C@@H]1CNCNNC2)C C[C@H]1N[C@@]2(C)CNNCNC[C@H]12 InChIKey=DCBHAQCDCSJLKV-PRJMDXOYSA-N InChI=1S/C8H18N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 InChI=1/C8H18N4/c1-6-7-3-9-5-11-10-4-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 5.282523484421D+02 -2.758593980966D+03 761.8570416168 -528.7580212 1-A 1845.0259 45 163 208 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