Version2.5 2023-01-07T01:11:14Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NCC2(CC2)CC=CC1=C RHF 6-31G(d) (6D,7F) CC1NCC2(CC2)CC=CC1=C C1[X(C11H17N)] 81 C1 214 CC1NCC2(CC2)CC=CC1=C C=C1C=CCC2(CNC1C)CC2 CC1NCC2(CC2)CC=CC1=C InChIKey=NJTASXFOWHVBLR-UHFFFAOYSA-N InChI=1S/C11H17N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h3-4,10,12H,1,5-8H2,2H3 InChI=1/C11H17N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h3-4,10,12H,1,5-8H2,2H3 CC1NCC2(CC2)CC=CC1=C C01[X(C11H17N1)] 81 C1 214 CC1NCC2(CC2)CC=CC1=C C[C@@H]1CCCC2(CN[C@@H]1C)CC2 C[C@@H]1CCCC2(CC2)CN[C@@H]1C InChIKey=QAFKIYOYHZSMQB-NXEZZACHSA-N InChI=1S/C11H21N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h9-10,12H,3-8H2,1-2H3/t9-,10-/m1/s1 InChI=1/C11H21N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h9-10,12H,3-8H2,1-2H3/t9-,10-/m1/s1 4.804921782937D+02 -2.581882454950D+03 730.8394119803 -480.8061167 1-A 2111.2034 45 169 214 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