Version2.5 2022-11-16T22:25:55Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 09-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=C(CCC2CN2)NC(N)=N1 RHF 6-31G(d) (6D,7F) CC1=C(CCC2CN2)NC(N)=N1 C1[X(C8H14N4)] 72 C1 208 CC1=C(CCC2CN2)NC(N)=N1 Cc1nc([nH]c1CCC1CN1)N Cc1nc(N)[nH]c1CCC2CN2 InChIKey=UUUFZVSSDJUGHA-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h6,10H,2-4H2,1H3,(H3,9,11,12) InChI=1/C8H14N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h6,10H,2-4H2,1H3,(H3,9,11,12)/f/h12H,9H2 CC1=C(CCC2CN2)NC(N)=N1 C01[X(C8H14N4)] 72 C1 208 CC1=C(CCC2CN2)NC(N)=N1 N[C@H]1N[C@@H]([C@@H](N1)CC[C@H]1CN1)C C[C@H]1N[C@H](N)N[C@H]1CC[C@H]2CN2 InChIKey=FGAIPWNMFPOLFQ-KVPKETBZSA-N InChI=1S/C8H18N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7+,8+/m1/s1 InChI=1/C8H18N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7+,8+/m1/s1 5.283001412377D+02 -2.612821098184D+03 688.9927788784 -528.8491709 1-A 3022.3292 45 163 208 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