Version2.4 2021-04-27T11:05:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](CSc1nccc(n1)[O-])C(=[NH2+])N C57403643 RHF 6-31G(d) (6D,7F) C[C@H](CSc1nccc(n1)[O-])C(=[NH2+])N C01[X(C8H12N4O1S1)] 72 C1 238 [O-]c1ccnc(n1)SC[C@H](C(=[NH2+])N)C [O-]c1ccnc(n1)SC[C@H](C(=[NH2+])N)C C[C@H](CSc1nccc([O-])n1)C(N)=[NH2+] InChIKey=QQMNEMLQNLOSHP-RXMQYKEDSA-N InChI=1S/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4H2,1H3,(H3,9,10)(H,11,12,13)/t5-/m1/s1 InChI=1/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4H2,1H3,(H3,9,10)(H,11,12,13)/t5-/m1/s1/f/h9-10H2 C[C@H](CSc1nccc(n1)[O-])C(=[NH2+])N C01[X(C8H12N4O1S1)] 72 C01 238 [O-]c1ccnc(n1)SC[C@H](C(=[NH2+])N)C C[C@@H]([C]([NH2])[NH2])CS[C]1[N][CH]=[CH][C](=O)[N]1 C[C@H](CS[C]1[N]C=CC(=O)[N]1)[C](N)N InChIKey=SRNSBZHBCXFETE-RXMQYKEDSA-N InChI=1S/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4,9-10H2,1H3/t5-/m1/s1 InChI=1/C8H12N4OS/c1-5(7(9)10)4-14-8-11-3-2-6(13)12-8/h2-3,5H,4,9-10H2,1H3/t5-/m1/s1 1031.1575352790 -1000.0854462 1-A 3145.4486 56 182 238 |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| -91.93558 -20.45759 -15.66909 -15.63428 -15.51141 -15.50410 -11.41759 -11.30700 -11.29972 -11.28754 -11.27836 -11.24837 -11.23900 -11.17184 -8.94603 -6.62888 -6.62724 -6.62549 -1.37641 -1.32333 -1.25743 -1.25462 -1.13458 -1.12490 -1.03913 -0.99493 -0.95112 -0.91046 -0.85291 -0.82108 -0.81356 -0.79442 -0.76685 -0.72308 -0.67077 -0.65715 -0.65260 -0.64123 -0.62813 -0.59247 -0.57558 -0.55835 -0.55371 -0.54699 -0.53962 -0.52994 -0.50215 -0.47115 -0.46307 -0.45195 -0.42419 -0.38186 -0.37926 -0.35161 -0.33510 -0.26970 |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|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| 0.11848 0.15071 0.17591 0.19184 0.20466 0.21635 0.22320 0.25332 0.25853 0.26177 0.28938 0.29910 0.30733 0.31505 0.32579 0.34924 0.36403 0.38627 0.39976 0.40957 0.43039 0.44801 0.47537 0.51112 0.51752 0.52485 0.55273 0.57415 0.59391 0.60141 0.63289 0.63474 0.66706 0.68541 0.70557 0.72206 0.72681 0.73598 0.76597 0.78010 0.80286 0.82631 0.83478 0.84167 0.85584 0.86711 0.87097 0.88059 0.88250 0.90337 0.93416 0.94261 0.95947 0.97373 0.97893 1.00310 1.02223 1.03647 1.05791 1.06493 1.08392 1.09062 1.10640 1.10934 1.11368 1.12701 1.13161 1.13643 1.13953 1.15396 1.16152 1.17018 1.18100 1.18348 1.20051 1.21188 1.22719 1.25879 1.26697 1.27791 1.29185 1.31763 1.33266 1.34331 1.38211 1.39351 1.40925 1.42111 1.44126 1.45977 1.48671 1.50632 1.53097 1.54630 1.57420 1.59268 1.63960 1.67069 1.71091 1.71600 1.74988 1.77096 1.79056 1.79487 1.79761 1.82527 1.83735 1.88316 1.91020 1.92529 1.93728 1.97507 1.98627 2.04111 2.04657 2.08586 2.10451 2.12416 2.15401 2.18001 2.18677 2.19502 2.22639 2.25431 2.30292 2.31122 2.33334 2.35232 2.38193 2.39101 2.39630 2.40830 2.42184 2.51434 2.52517 2.53396 2.56300 2.57513 2.59346 2.63954 2.66558 2.68737 2.69189 2.71622 2.72744 2.75902 2.77545 2.77873 2.78392 2.81652 2.90497 2.92567 2.96478 3.00489 3.02319 3.02964 3.05315 3.09203 3.14109 3.16471 3.18223 3.24476 3.26454 3.40985 3.42032 3.44066 3.64892 3.83938 4.18231 4.35381 4.41940 4.50310 4.53444 4.55710 4.62640 4.69596 4.72625 4.75824 4.78908 4.93237 5.00273 5.12880

10.56283 -13.3369 0.8693 0.1024 13.3656 |XX|YY|ZZ|XY|XZ|YZ| -59.6915 -101.6915 -91.2286 -8.6924 1.9346 -0.8177

|XX|YY|ZZ|XY|XZ|YZ| 24.5123 -17.4876 -7.0247 -8.6924 1.9346 -0.8177

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -139.1408 14.1956 -0.8788 -72.4081 46.2785 4.6297 -8.5540 3.4221 -2.8616 3.5104

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27.245344 6 6 7 4 2

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