Version2.5 2022-11-17T19:05:04Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 13-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NC(=N)NN=C1C1(C)CC1 RHF 6-31G(d) (6D,7F) CC1NC(=N)NN=C1C1(C)CC1 C1[X(C8H14N4)] 72 C1 208 CC1NC(=N)NN=C1C1(C)CC1 N=C1NN=C(C(N1)C)C1(C)CC1 CC1NC(=N)NN=C1C2(C)CC2 InChIKey=LEVZTGUGZYHPMK-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-5-6(8(2)3-4-8)11-12-7(9)10-5/h5H,3-4H2,1-2H3,(H3,9,10,12) InChI=1/C8H14N4/c1-5-6(8(2)3-4-8)11-12-7(9)10-5/h5H,3-4H2,1-2H3,(H3,9,10,12)/f/h9-10,12H CC1NC(=N)NN=C1C1(C)CC1 C01[X(C8H14N4)] 72 C1 208 CC1NC(=N)NN=C1C1(C)CC1 N[C@H]1NN[C@H]([C@H](N1)C)C1(C)CC1 C[C@H]1N[C@@H](N)NN[C@H]1C2(C)CC2 InChIKey=OQDALNKXVDHMGQ-FSDSQADBSA-N InChI=1S/C8H18N4/c1-5-6(8(2)3-4-8)11-12-7(9)10-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-/m1/s1 InChI=1/C8H18N4/c1-5-6(8(2)3-4-8)11-12-7(9)10-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-/m1/s1 5.282525839720D+02 -2.712952835202D+03 739.3848789337 -528.8206273 1-A 2149.0953 45 163 208 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