Version2.5 2022-09-08T12:51:27Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 02-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C2NC2(CN)C2C=NNC12 RHF 6-31G(d) (6D,7F) CC1C2NC2(CN)C2C=NNC12 C1[X(C8H14N4)] 72 C1 208 CC1C2NC2(CN)C2C=NNC12 NCC12NC2C(C2C1C=NN2)C CC1C2NN=CC2C3(CN)NC13 InChIKey=CDTZZVCOCGQORM-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h2,4-7,11-12H,3,9H2,1H3 InChI=1/C8H14N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h2,4-7,11-12H,3,9H2,1H3 CC1C2NC2(CN)C2C=NNC12 C01[X(C8H14N4)] 72 C1 208 CC1C2NC2(CN)C2C=NNC12 NC[C@@]12N[C@H]2[C@@H]([C@H]2[C@@H]1CNN2)C C[C@@H]1[C@@H]2NNC[C@@H]2[C@@]3(CN)N[C@@H]13 InChIKey=HRBSFSRHSBRKTQ-IMFYSGRJSA-N InChI=1S/C8H16N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m1/s1 InChI=1/C8H16N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m1/s1 5.282970401299D+02 -2.760120300066D+03 762.6457522013 -528.7937572 1-A 1883.9520 45 163 208 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