Version2.5 2022-11-17T07:09:03Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 11-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(N)C(=N)NN2CC12CC=C RHF 6-31G(d) (6D,7F) CC1(N)C(=N)NN2CC12CC=C C1[X(C8H14N4)] 72 C1 208 CC1(N)C(=N)NN2CC12CC=C CC1(N)C(=N)NN2C1(CC=C)C2 CC1(N)C(=N)NN2CC12CC=C InChIKey=ZHMCRAIOAXZNFH-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-3-4-8-5-12(8)11-6(9)7(8,2)10/h3H,1,4-5,10H2,2H3,(H2,9,11) InChI=1/C8H14N4/c1-3-4-8-5-12(8)11-6(9)7(8,2)10/h3H,1,4-5,10H2,2H3,(H2,9,11)/f/h9,11H CC1(N)C(=N)NN2CC12CC=C C01[X(C8H14N4)] 72 C1 208 CC1(N)C(=N)NN2CC12CC=C C[C@@]1(N)[C@H](N)N[N@@]2[C@@]1(CCC)C2 CCC[C@@]12CN1N[C@@H](N)[C@@]2(C)N InChIKey=DYEMVWOUBQOSNB-GYAIJENASA-N InChI=1S/C8H18N4/c1-3-4-8-5-12(8)11-6(9)7(8,2)10/h6,11H,3-5,9-10H2,1-2H3/t6-,7-,8+,12+/m1/s1 InChI=1/C8H18N4/c1-3-4-8-5-12(8)11-6(9)7(8,2)10/h6,11H,3-5,9-10H2,1-2H3/t6-,7-,8+,12+/m1/s1 5.282694225591D+02 -2.730272212353D+03 747.8345028443 -528.7760365 1-A 2075.3455 45 163 208 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