Version2.5 2022-11-15T11:56:41Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 05-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(C#N)N(CC#N)C(=N)N1 RHF 6-31G(d) (6D,7F) CC1=C(C#N)N(CC#N)C(=N)N1 C1[X(C7H7N5)] 51 C1 194 CC1=C(C#N)N(CC#N)C(=N)N1 N#CCn1c(=N)[nH]c(c1C#N)C CC1=C(C#N)N(CC#N)C(=N)N1 InChIKey=MXPOEGLUEUGQPB-UHFFFAOYSA-N InChI=1S/C7H7N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h3H2,1H3,(H2,10,11) InChI=1/C7H7N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h3H2,1H3,(H2,10,11)/f/h10-11H CC1=C(C#N)N(CC#N)C(=N)N1 C01[X(C7H7N5)] 51 C1 194 CC1=C(C#N)N(CC#N)C(=N)N1 NCCN1[C@@H](N)N[C@@H]([C@@H]1CN)C C[C@H]1N[C@H](N)N(CCN)[C@H]1CN InChIKey=RQMBHESEIDZZGM-VQVTYTSYSA-N InChI=1S/C7H19N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h5-7,11H,2-4,8-10H2,1H3/t5-,6+,7+/m1/s1 InChI=1/C7H19N5/c1-5-6(4-9)12(3-2-8)7(10)11-5/h5-7,11H,2-4,8-10H2,1H3/t5-,6+,7+/m1/s1 5.405698013613D+02 -2.550689651443D+03 643.5159647836 -541.3675039 1-A 1934.4920 42 152 194 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