Version2.4 2021-04-30T07:27:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1nc2c(o1)NC(=C(C23CC[NH2+]CC3)C#N)N C39323832 RHF 6-31G(d) (6D,7F) CCc1nc2c(o1)NC(=C(C23CC[NH2+]CC3)C#N)N C01[X(C13H18N5O1)] 105 C1 321 N#CC1=C(N)Nc2c(C31CC[NH2+]CC3)nc(o2)CC N#CC1=C(N)Nc2c(C31CC[NH2+]CC3)nc(o2)CC CCc1oc2NC(=C(C#N)C3(CC[NH2+]CC3)c2n1)N InChIKey=LAGARSKFHCZDKW-UHFFFAOYSA-O InChI=1S/C13H17N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h16,18H,2-6,15H2,1H3/p+1 InChI=1/C13H17N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h16,18H,2-6,15H2,1H3/p+1/fC13H18N5O/h16H/q+1 CCc1nc2c(o1)NC(=C(C23CC[NH2+]CC3)C#N)N C01[X(C13H18N5O1)] 105 C01 321 N#CC1=C(N)Nc2c(C31CC[NH2+]CC3)nc(o2)CC N#CC1=C(N)Nc2c(C31CC[NH2]CC3)nc(o2)CC CCc1oc2NC(=C(C#N)C3(CC[NH2]CC3)c2n1)N InChIKey=GSGYBOBLSIVMBR-UHFFFAOYSA-N InChI=1S/C13H18N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h18H,2-6,15-16H2,1H3 InChI=1/C13H18N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h18H,2-6,15-16H2,1H3 1509.2435504295 -849.6684223 1-A 4946.9705 69 252 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.76667 -15.85310 -15.73630 -15.70156 -15.68438 -15.66246 -11.47333 -11.45200 -11.45191 -11.43777 -11.43718 -11.40363 -11.37394 -11.37356 -11.37014 -11.36797 -11.36181 -11.34504 -11.31571 -1.63044 -1.48732 -1.44505 -1.36520 -1.33687 -1.31986 -1.26240 -1.20299 -1.18975 -1.16311 -1.11987 -1.05981 -1.03128 -1.01019 -0.99345 -0.97568 -0.92435 -0.92332 -0.90154 -0.88735 -0.86101 -0.83903 -0.81529 -0.80809 -0.79639 -0.77804 -0.76946 -0.75329 -0.74862 -0.73005 -0.72171 -0.71486 -0.71016 -0.70131 -0.69268 -0.67142 -0.64944 -0.64187 -0.63209 -0.62857 -0.62599 -0.61281 -0.60430 -0.59825 -0.57752 -0.57046 -0.56829 -0.55820 -0.44341 -0.41633 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02262 0.03003 0.06221 0.07753 0.10118 0.10833 0.11577 0.12779 0.13858 0.14000 0.14900 0.15531 0.16112 0.16776 0.17450 0.18267 0.18560 0.19544 0.20143 0.20633 0.21089 0.21609 0.22890 0.23727 0.24154 0.24603 0.24756 0.26486 0.28128 0.29577 0.30402 0.30898 0.32096 0.33754 0.35315 0.37204 0.38646 0.39851 0.43978 0.47406 0.48997 0.52511 0.55062 0.55747 0.56323 0.58789 0.59177 0.59636 0.61268 0.61595 0.63666 0.63865 0.64441 0.65444 0.66499 0.66951 0.67938 0.70531 0.71350 0.71542 0.72650 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2.46238 2.47079 2.49313 2.50088 2.52087 2.53191 2.54543 2.55291 2.56485 2.58282 2.59030 2.60991 2.61233 2.63021 2.63999 2.66430 2.66796 2.69402 2.71611 2.74337 2.74953 2.77775 2.79473 2.83220 2.83857 2.87736 2.87783 2.88463 2.89121 2.91268 2.92126 2.95054 2.98877 3.01358 3.02220 3.03095 3.10207 3.10955 3.12517 3.15298 3.23474 3.35238 3.37282 3.39220 3.55680 3.62001 3.75108 4.14093 4.20723 4.35587 4.46304 4.49200 4.50355 4.50411 4.50976 4.61262 4.62564 4.70532 4.75246 4.76451 4.82499 4.86766 4.92754 5.04250 5.06254 5.24802 11.94434 1.3887 6.9151 -0.4472 7.0673 |XX|YY|ZZ|XY|XZ|YZ| -107.5888 -44.0387 -104.6645 -10.2180 -0.1722 -0.2474 |XX|YY|ZZ|XY|XZ|YZ| -22.1581 41.3920 -19.2339 -10.2180 -0.1722 -0.2474 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 180.4370 76.6234 -2.2315 -77.3097 16.0043 -10.8961 2.6920 18.3683 5.9548 8.4038 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -3976.1080 -1180.8112 -431.0863 -47.7228 33.8763 -72.3376 -31.1242 -2.1701 3.0589 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0.4132 0.7595 0.6678 0.8571 0.8548 0.2014 0.7639 0.3068 0.3405 0.8182 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 7 6 6 8 7 6 6 6 6 6 7 1 1 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3448.08797 5473.38741 8051.62115 0.99985 -0.01587 0.00690 0.01588 0.99987 -0.00177 -0.00687 0.00188 0.99997 1 0.02512 0.01582 0.01076 0.52340 0.32973 0.22415 62.80 65.45 133.90 150.34 197.85 200.06 208.99 244.70 288.55 361.15 367.94 419.68 439.62 474.60 495.38 553.45 561.48 565.97 623.02 647.61 691.88 697.92 756.26 791.78 804.10 813.25 909.83 913.22 921.99 1011.06 1074.55 1122.35 1171.58 1185.47 1221.03 1238.37 1249.21 1253.10 1339.41 1373.41 1392.46 1436.43 1495.42 1546.86 1566.53 1587.32 1618.87 1635.51 1687.92 1706.52 1742.11 1743.33 1781.67 1816.76 1845.43 1887.06 1930.58 1941.60 1990.39 1997.29 2048.37 2080.99 2081.51 2100.25 2152.26 2167.98 2183.27 2217.40 2249.26 2255.25 2259.20 2265.65 2277.13 2332.18 2340.72 2353.68 2361.07 2361.27 2370.20 2388.51 2433.62 2534.28 2609.65 2629.66 2652.65 2754.24 3683.91 4635.04 4636.49 4644.71 4648.92 4723.55 4724.12 4724.46 4736.58 4739.11 4742.99 4757.03 4828.93 4833.78 5276.15 5371.36 5464.27 5503.95 5619.74 0.339969 0.356088 0.357032 0.296542 -849.328453 -849.312334 -849.311390 -849.371880 2.028845D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCc1nc2c(o1)NC(=C(C23CC[NH2+]CC3)C#N)N C39323832 RHF 6-31G(d) (6D,10F) C1 260.151135 |X|Y|Z| 41.651562 53.491152 18.728583 34.684815 14 6 7 8 10 3 1 |36.858105| |12.422199|36.858105| |7.551788|12.767366|36.858105| |5.356227|7.615344|14.968825|53.358707| |4.244222|5.295269|8.977596|18.554498|36.858105| |4.518261|5.390727|8.959595|11.821610|14.391459|36.858105| |6.269594|7.831697|14.073790|11.824609|8.764135|14.274545|73.516695| |3.608326|3.991070|5.519977|7.324426|7.855543|13.860382|14.275572|53.358707| |2.954234|3.257096|4.316150|6.277580|6.876876|8.223340|9.482428|18.782439|36.858105| |2.846723|3.200589|4.271261|6.829772|7.862812|7.122855|8.457191|10.815245|13.997142|36.858105| |3.219978|3.784732|5.305865|9.905434|12.696155|7.655202|9.373091|8.638885|7.368419|12.390306|36.858105| |3.038095|3.399228|4.437415|8.060971|7.555774|5.346020|7.474962|6.325438|5.232773|7.550461|12.285114|36.858105| |3.076866|3.491109|4.326242|8.099561|6.052289|4.340394|6.696607|4.945627|3.812732|4.884709|7.412334|12.504946|36.858105| |2.710432|3.160130|3.799779|6.928285|5.122941|3.784438|5.908072|4.405205|3.446680|4.412308|6.437187|7.695642|12.639159|53.358707| |2.397083|2.733882|3.243664|5.633509|4.377865|3.389208|5.238510|4.117472|3.327555|4.314844|5.779674|7.052823|9.187811|25.671141|0.500000| |2.632548|3.055409|3.514794|6.191483|4.284249|3.301906|5.367539|3.851680|2.943252|3.595073|4.898839|5.682160|9.176557|25.696542|0.328126|0.500000| |2.842695|3.474820|4.304899|8.031248|6.051194|4.342362|6.682927|4.937938|3.826618|4.881333|7.417793|6.485594|7.588168|17.206320|0.255278|0.254896|36.858105| |2.810027|3.381448|4.409656|7.982778|7.540619|5.343319|7.448409|6.304084|5.265672|7.534071|12.288859|7.580581|6.484208|10.479191|0.196121|0.157869|12.505645|36.858105| |2.360022|2.597706|3.260104|5.117287|5.076168|4.643113|6.232988|7.054252|7.986310|13.325380|7.551924|6.336759|4.337896|5.594366|0.119987|0.093778|4.312986|6.261740|36.858105| |2.075597|2.257552|2.740063|4.238311|3.931797|3.633805|5.152656|5.439748|5.554282|7.415476|5.415094|5.102120|3.794733|5.050600|0.112759|0.086553|3.767098|5.038257|16.715207|53.358707| |2.524801|2.708979|3.371768|4.741427|4.620350|5.405611|7.274346|11.325719|14.006805|7.903385|4.951113|3.968057|3.056941|3.857761|0.077824|0.068765|3.088530|4.036674|6.800749|7.312693|53.358707| |17.586127|8.835304|5.525093|5.818332|3.469538|3.631479|8.419545|4.110778|2.539910|2.460199|2.753552|2.625680|2.702328|3.315145|0.060310|0.066749|2.543938|2.478146|2.087427|2.534127|3.020651|0.500000| |17.566717|8.762554|6.814770|7.311508|4.269222|4.369910|9.963264|4.778928|2.942415|2.888444|3.305158|3.255644|3.340473|3.871244|0.069677|0.076911|2.884661|2.827481|2.409347|2.890113|3.407934|0.301577|0.500000| |17.584970|8.757974|6.802694|6.548290|4.135603|4.730349|12.093124|5.325070|3.104573|2.890071|3.146553|2.921946|2.851098|3.422945|0.062700|0.066978|2.652229|2.707077|2.384995|2.847115|3.651585|0.301802|0.300939|0.500000| |8.785461|17.606515|9.140946|9.900131|4.833469|4.529368|10.254892|4.686811|2.944961|2.993793|3.639693|3.370423|3.654012|4.577260|0.079548|0.092758|3.659955|3.372559|2.481948|2.968128|3.356337|0.211849|0.210011|0.172363|0.500000| |8.823827|17.549924|9.055485|8.185318|4.625162|4.912978|12.548733|5.180396|3.098706|2.987852|3.421994|2.999111|3.035188|3.876977|0.069513|0.076604|3.210140|3.165259|2.450212|2.916317|3.579419|0.213218|0.172699|0.210585|0.302545|0.500000| |3.456176|3.776790|4.903402|6.164352|5.882880|9.320656|12.838687|25.960889|9.346201|5.901118|4.878153|3.747751|3.076034|3.832785|0.073612|0.069688|3.173217|3.925032|4.325676|4.763970|10.552994|0.081731|0.091012|0.106652|0.089637|0.104080|0.500000| |2.594783|2.852841|3.568321|6.084605|5.533857|4.337779|6.183193|5.538304|4.854343|7.116454|8.780237|17.534173|8.895492|9.409066|0.206345|0.144461|5.666798|6.780073|7.340604|8.564233|5.312168|0.063489|0.076613|0.070061|0.078705|0.071543|0.093679|0.500000| |3.233755|3.474810|4.513255|7.733344|7.069438|5.490796|7.796487|6.594086|5.249059|6.794989|8.773747|17.593959|8.969965|7.620447|0.143674|0.126983|4.872739|5.507550|5.603461|6.230573|5.464909|0.076684|0.098667|0.087324|0.093911|0.083858|0.107386|0.303820|0.500000| |2.789764|3.048670|3.599668|6.246303|4.605661|3.584626|5.684699|4.248932|3.286972|4.068865|5.425100|8.778247|17.621935|12.366613|0.224182|0.223203|5.576827|4.883597|3.825768|4.756557|3.723314|0.069180|0.085280|0.071997|0.088959|0.074117|0.074762|0.216267|0.211559|0.500000| |3.630683|4.206716|5.230867|10.345851|6.590457|4.652373|7.534958|5.028319|3.665315|4.435181|6.655930|8.759234|17.664777|12.436603|0.181073|0.224291|6.975584|5.732788|3.764975|4.449152|3.981903|0.087435|0.111224|0.090755|0.125702|0.098029|0.087380|0.173251|0.213234|0.299793|0.500000| |2.511163|3.031838|3.580329|6.196263|4.604776|3.586362|5.671531|4.240096|3.300648|4.063448|5.426105|4.881504|5.576266|12.365687|0.224046|0.223292|17.622031|8.774808|3.794709|4.704372|3.773550|0.063661|0.070123|0.065353|0.089190|0.079792|0.077805|0.127610|0.107528|0.126508|0.143510|0.500000| |3.263875|4.180648|5.198019|10.219276|6.598289|4.659294|7.521664|5.024025|3.680224|4.436137|6.668055|5.741158|6.980165|12.436818|0.181074|0.224146|17.660209|8.759223|3.750691|4.426782|4.021666|0.080724|0.091182|0.082748|0.126070|0.105950|0.090328|0.132221|0.128748|0.143522|0.211205|0.299838|0.500000| |2.806285|3.441111|4.461496|7.611548|7.044605|5.484115|7.742424|6.552572|5.307145|6.776739|8.774977|5.507137|4.870038|7.621635|0.143811|0.126978|8.968554|17.594732|5.518056|6.126956|5.634913|0.069078|0.076496|0.075800|0.093972|0.092400|0.117201|0.138949|0.123215|0.107529|0.128502|0.211639|0.213002|0.500000| |2.439909|2.841597|3.552799|6.048901|5.527201|4.335499|6.166449|5.521696|4.880717|7.099843|8.782482|6.784044|5.671873|9.420560|0.206822|0.144576|8.891235|17.530434|7.216073|8.392118|5.405037|0.060569|0.068567|0.065885|0.078744|0.074589|0.097429|0.198205|0.138984|0.127828|0.132185|0.215836|0.173185|0.303776|0.500000| |2.527109|2.644455|3.223646|4.389888|4.109112|4.984235|7.083288|10.495571|9.451129|5.916766|4.163332|3.503603|2.773428|3.459537|0.069405|0.062610|2.727217|3.410602|5.178020|5.913985|25.988596|0.061816|0.069529|0.075922|0.066225|0.071512|0.219336|0.094828|0.101624|0.069947|0.074859|0.068342|0.073718|0.096778|0.092266|0.500000| |2.265693|2.423415|2.960503|4.245767|4.036584|4.402137|6.118529|8.109891|9.419085|7.311878|4.602269|3.852415|2.967708|3.795524|0.078265|0.067562|2.992014|3.905638|7.794773|8.932406|25.997382|0.055933|0.062929|0.066053|0.062336|0.065224|0.153613|0.110183|0.106597|0.074813|0.077253|0.075625|0.077844|0.109166|0.111870|0.316755|0.500000| 848.665567 -4984.415396 1892.079145 -115.241399 -2358.912083 1509.243659 -849.668424 2.001182 4061FFFFFFFFFFFC 42B3E943AB81FAFD 424255E23A7B60AE 41344A7400000001 404E000000000000 42392697C79D0001