Version2.5 2022-09-29T15:38:46Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 07-Sep-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC2=CCC(C)=CC2(N)C1 RHF 6-31G(d) (6D,7F) CC1CC2=CCC(C)=CC2(N)C1 C1[X(C11H17N)] 81 C1 214 CC1CC2=CCC(C)=CC2(N)C1 CC1CC2=CCC(=CC2(C1)N)C CC1CC2=CCC(=CC2(N)C1)C InChIKey=UOUJDXQZDQEREY-UHFFFAOYSA-N InChI=1S/C11H17N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h4,6,9H,3,5,7,12H2,1-2H3 InChI=1/C11H17N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h4,6,9H,3,5,7,12H2,1-2H3 CC1CC2=CCC(C)=CC2(N)C1 C01[X(C11H17N1)] 81 C1 214 CC1CC2=CCC(C)=CC2(N)C1 C[C@@H]1CC[C@@H]2[C@@](C1)(N)C[C@H](C2)C C[C@@H]1CC[C@H]2C[C@H](C)C[C@@]2(N)C1 InChIKey=XWDPJKNFSNKYBG-RCWTZXSCSA-N InChI=1S/C11H21N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m1/s1 InChI=1/C11H21N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m1/s1 4.805784359174D+02 -2.575772148746D+03 727.7159468579 -480.8661713 1-A 2277.1619 45 169 214 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