Version2.3 2021-04-01T07:57:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Aug-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C#CC[C@@](CO)(C(=O)[O-])[NH3+] C01620474 RHF 6-31G(d) (6D,7F) C#CC[C@@](CO)(C(=O)[O-])[NH3+] C01[X(C6H9N1O3)] 51 C1 168 [O-]C(=O)[C@]([NH3+])(CO)CC#C [O-]C(=O)[C@]([NH3+])(CO)CC#C [NH3+][C@@](CO)(CC#C)C([O-])=O InChIKey=CNOJJEOCVRNHNE-ZCFIWIBFSA-N InChI=1S/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4,7H2,(H,9,10)/t6-/m1/s1 InChI=1/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4,7H2,(H,9,10)/t6-/m1/s1/f/h7H C#CC[C@@](CO)(C(=O)[O-])[NH3+] C01[X(C6H9N1O3)] 51 C01 168 [O-]C(=O)[C@]([NH3+])(CO)CC#C [NH3][C@@]([C]([O])=O)(CO)CC#C [NH3][C@@](CO)(CC#C)C([O])=O InChIKey=BEFYUOHJACZMCH-ZCFIWIBFSA-N InChI=1S/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 InChI=1/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 554.6895476228 -511.3905631 1-A 1395.6880 38 130 168 |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| -20.58737 -20.48895 -20.47992 -15.69811 -11.32470 -11.30716 -11.30301 -11.28637 -11.25426 -11.24549 -1.40423 -1.37925 -1.32654 -1.27501 -1.11347 -1.04284 -0.96609 -0.88701 -0.79814 -0.78650 -0.75108 -0.73476 -0.71656 -0.66374 -0.65136 -0.64409 -0.61019 -0.59517 -0.58695 -0.57754 -0.53960 -0.52577 -0.47672 -0.41474 -0.41186 -0.40020 -0.38011 -0.37628 |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|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| 0.16394 0.19330 0.20238 0.22460 0.23458 0.25247 0.25876 0.26381 0.27959 0.29957 0.31838 0.32306 0.33880 0.39502 0.41774 0.43095 0.47210 0.49012 0.55084 0.60745 0.61713 0.65521 0.70502 0.72128 0.76074 0.80336 0.81933 0.82489 0.84501 0.86148 0.87886 0.88909 0.93227 0.94288 0.95003 0.96997 0.99865 1.00842 1.01416 1.03955 1.06994 1.08722 1.09142 1.09556 1.10865 1.13102 1.14148 1.16612 1.18849 1.20254 1.21142 1.23792 1.28237 1.30469 1.31738 1.34116 1.37262 1.39436 1.40978 1.46562 1.50464 1.53044 1.53627 1.57788 1.64840 1.69483 1.71095 1.76744 1.77581 1.78837 1.80375 1.81754 1.86924 1.89238 1.93170 1.96658 2.00279 2.03788 2.06525 2.09457 2.10465 2.13104 2.15707 2.18099 2.21627 2.23949 2.25315 2.28394 2.29464 2.31815 2.33109 2.34429 2.39500 2.40828 2.47043 2.48650 2.53244 2.55051 2.58632 2.59479 2.65890 2.66135 2.69230 2.73084 2.77912 2.86362 2.90743 2.94020 2.95276 2.99981 3.05820 3.12199 3.16741 3.18837 3.26880 3.32528 3.36194 3.42096 3.61150 3.78831 4.21177 4.23618 4.46937 4.58655 4.67214 4.74910 4.83950 5.00500 5.08494 5.26239

14.70002 -2.7573 -7.6236 2.7660 8.5658 |XX|YY|ZZ|XY|XZ|YZ| -55.6818 -68.9786 -54.1897 -0.8816 -1.9533 -0.8531

|XX|YY|ZZ|XY|XZ|YZ| 3.9349 -9.3620 5.4270 -0.8816 -1.9533 -0.8531

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -18.5475 -27.9054 19.2777 -2.2304 16.9269 12.3494 1.2329 -14.5495 3.5174 8.0560

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