Version2.4 2021-07-02T13:04:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/3-21G OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1csc2n1c(c(n2)C)CNc3cccc(c3)I C37247843 RHF 3-21G (6D,7F) Cc1csc2n1c(c(n2)C)CNc3cccc(c3)I C01[X(C14H14I1N3S1)] 93 C1 227 Ic1cccc(c1)NCc1c(C)nc2n1c(C)cs2 Ic1cccc(c1)NCc1c(C)nc2n1c(C)cs2 Cc1csc2nc(C)c(CNc3cccc(I)c3)n12 InChIKey=AYKKWYJNFDTDTM-UHFFFAOYSA-N InChI=1S/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 InChI=1/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 Cc1csc2n1c(c(n2)C)CNc3cccc(c3)I C01[X(C14H14I1N3S1)] 93 C01 227 Ic1cccc(c1)NCc1c(C)nc2n1c(C)cs2 CC1=CS[C]2[N][C](=C(N12)CN[C]1[CH][CH][CH][C]([CH]1)I)C CC1=C(CN[C]2[CH][CH][CH][C](I)[CH]2)N3[C]([N]1)SC=C3C InChIKey=AYKKWYJNFDTDTM-UHFFFAOYSA-N InChI=1S/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 InChI=1/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 2006.8740953475 -7981.1115113 1-A 11836.3595 94 133 227 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| ********** -180.07268 -168.31241 -168.31123 -168.31112 -91.35429 -37.82470 -32.71923 -32.71521 -32.71507 -24.16852 -24.16673 -24.16650 -24.16243 -24.16243 -15.57634 -15.50653 -15.47953 -11.28986 -11.26383 -11.24736 -11.24209 -11.23729 -11.22910 -11.22423 -11.21813 -11.19595 -11.19115 -11.18846 -11.18424 -11.18354 -11.16971 -8.94948 -7.24718 -6.62405 -6.62291 -6.61967 -5.38090 -5.36991 -5.36946 -2.42300 -2.41835 -2.41809 -2.40589 -2.40589 -1.39045 -1.26374 -1.23588 -1.16851 -1.12519 -1.07114 -1.04527 -1.03841 -1.02171 -0.97808 -0.94035 -0.92405 -0.87795 -0.83623 -0.82171 -0.81128 -0.79409 -0.75511 -0.71908 -0.69291 -0.67745 -0.66108 -0.65324 -0.64453 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