Version2.5 2022-11-16T21:57:15Z 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(NC(N)=N1)C1(C)CNC1 RHF 6-31G(d) (6D,7F) CC1=C(NC(N)=N1)C1(C)CNC1 C1[X(C8H14N4)] 72 C1 208 CC1=C(NC(N)=N1)C1(C)CNC1 Cc1nc([nH]c1C1(C)CNC1)N Cc1nc(N)[nH]c1C2(C)CNC2 InChIKey=XEQHAHHQMRRNSI-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-5-6(12-7(9)11-5)8(2)3-10-4-8/h10H,3-4H2,1-2H3,(H3,9,11,12) InChI=1/C8H14N4/c1-5-6(12-7(9)11-5)8(2)3-10-4-8/h10H,3-4H2,1-2H3,(H3,9,11,12)/f/h12H,9H2 CC1=C(NC(N)=N1)C1(C)CNC1 C01[X(C8H14N4)] 72 C1 208 CC1=C(NC(N)=N1)C1(C)CNC1 N[C@@H]1N[C@H]([C@@H](N1)C1(C)CNC1)C C[C@@H]1N[C@@H](N)N[C@H]1C2(C)CNC2 InChIKey=ORGNOUIQJLDETE-RRKCRQDMSA-N InChI=1S/C8H18N4/c1-5-6(12-7(9)11-5)8(2)3-10-4-8/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6+,7+/m0/s1 InChI=1/C8H18N4/c1-5-6(12-7(9)11-5)8(2)3-10-4-8/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6+,7+/m0/s1 5.283259712995D+02 -2.700949303403D+03 732.8914824987 -528.8466223 1-A 2208.8507 45 163 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