Version2.5 2022-11-23T21:05:33Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 10-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=C)N=CNCCCC1N RHF 6-31G(d) (6D,7F) CC1(C=C)N=CNCCCC1N C1[X(C9H17N3)] 81 C1 214 CC1(C=C)N=CNCCCC1N CC1(C=C)C(N)CCCNC=N1 CC1(C=C)N=CNCCCC1N InChIKey=NWLVLYACKZAVNN-UHFFFAOYSA-N InChI=1S/C9H17N3/c1-3-9(2)8(10)5-4-6-11-7-12-9/h3,7-8H,1,4-6,10H2,2H3,(H,11,12) InChI=1/C9H17N3/c1-3-9(2)8(10)5-4-6-11-7-12-9/h3,7-8H,1,4-6,10H2,2H3,(H,11,12)/f/h11H CC1(C=C)N=CNCCCC1N C01[X(C9H17N3)] 81 C1 214 CC1(C=C)N=CNCCCC1N CC[C@]1(C)NCNCCC[C@H]1N CC[C@]1(C)NCNCCC[C@H]1N InChIKey=FIAVYXWQXPIRGT-BDAKNGLRSA-N InChI=1S/C9H21N3/c1-3-9(2)8(10)5-4-6-11-7-12-9/h8,11-12H,3-7,10H2,1-2H3/t8-,9+/m1/s1 InChI=1/C9H21N3/c1-3-9(2)8(10)5-4-6-11-7-12-9/h8,11-12H,3-7,10H2,1-2H3/t8-,9+/m1/s1 5.135133739536D+02 -2.754704606673D+03 777.7532260904 -513.9742049 1-A 1930.1237 46 168 214 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