Version2.5 2023-01-02T11:27:24Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 29-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1N=CNC1(C)C1C=CC=C1 RHF 6-31G(d) (6D,7F) CC1N=CNC1(C)C1C=CC=C1 C1[X(C10H14N2)] 72 C1 208 CC1N=CNC1(C)C1C=CC=C1 CC1N=CNC1(C)C1C=CC=C1 CC1N=CNC1(C)C2C=CC=C2 InChIKey=VXYTUCYECYRMSO-UHFFFAOYSA-N InChI=1S/C10H14N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h3-9H,1-2H3,(H,11,12) InChI=1/C10H14N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h3-9H,1-2H3,(H,11,12)/f/h12H CC1N=CNC1(C)C1C=CC=C1 C01[X(C10H14N2)] 72 C1 208 CC1N=CNC1(C)C1C=CC=C1 C[C@H]1NCN[C@]1(C)C1CCCC1 C[C@H]1NCN[C@]1(C)C2CCCC2 InChIKey=HERHRMUPUCNWNP-SCZZXKLOSA-N InChI=1S/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 InChI=1/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 4.952927672853D+02 -2.588422997466D+03 716.2902680235 -495.6776025 1-A 1982.5253 44 164 208 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