Version2.5 2022-11-16T01:25:30Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 07-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(N=NN1)C12CC1CNC2 RHF 6-31G(d) (6D,7F) CC1=C(N=NN1)C12CC1CNC2 C1[X(C8H12N4)] 66 C1 204 CC1=C(N=NN1)C12CC1CNC2 Cc1[nH]nnc1C12CNCC2C1 Cc1[nH]nnc1C23CNCC2C3 InChIKey=VVYJTLLWSSYESN-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h6,9H,2-4H2,1H3,(H,10,11,12) InChI=1/C8H12N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h6,9H,2-4H2,1H3,(H,10,11,12)/f/h10H CC1=C(N=NN1)C12CC1CNC2 C01[X(C8H12N4)] 66 C1 204 CC1=C(N=NN1)C12CC1CNC2 C[C@H]1NNN[C@H]1[C@]12CNC[C@@H]2C1 C[C@H]1NNN[C@H]1[C@@]23CNC[C@@H]2C3 InChIKey=WVUXHDFQUKTPJQ-CWKFCGSDSA-N InChI=1S/C8H16N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h5-7,9-12H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 InChI=1/C8H16N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h5-7,9-12H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 5.270923802747D+02 -2.672203057941D+03 720.0760388161 -527.6414593 1-A 2012.6109 44 160 204 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