Version2.1 2020-08-16T08:29:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)ncn2c3ccc(cn3)CNC(=O)c4ccc5c(c4)nc[nH]5 C58214598 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)ncn2c3ccc(cn3)CNC(=O)c4ccc5c(c4)nc[nH]5 C01[X(C21H16N6O1)] 126 C1 452 O=C(c1ccc2c(c1)nc[nH]2)NCc1ccc(nc1)n1cnc2c1cccc2 O=C(c1ccc2c(c1)nc[nH]2)NCc1ccc(nc1)n1cnc2c1cccc2 O=C(NCc1ccc(nc1)n2cnc3ccccc23)c4ccc5[nH]cnc5c4 InChIKey=SXOGVDBVKGQESR-UHFFFAOYSA-N InChI=1S/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25) InChI=1/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25)/f/h23-24H c1ccc2c(c1)ncn2c3ccc(cn3)CNC(=O)c4ccc5c(c4)nc[nH]5 C01[X(C21H16N6O1)] 126 C01 452 O=C(c1ccc2c(c1)nc[nH]2)NCc1ccc(nc1)n1cnc2c1cccc2 O=C([C]1[CH][CH][C]2[C]([CH]1)[N]=CN2)NC[C]1[CH][CH][C]([N][CH]1)N1C=[N][C]2[C]1[CH][CH][CH][CH]2 O=C(NC[C]1[CH][CH][C]([N][CH]1)N2C=N[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C]5NC=N[C]5[CH]4 InChIKey=SXOGVDBVKGQESR-UHFFFAOYSA-N InChI=1S/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25) InChI=1/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25)/f/h23-24H 2244.9599776314 -1206.1567684 1-A 18471.8284 96 356 452 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.52974 -15.63511 -15.62601 -15.59259 -15.57333 -15.56024 -15.54722 -11.35683 -11.33455 -11.32196 -11.30579 -11.28944 -11.28419 -11.27989 -11.26294 -11.26272 -11.26271 -11.25619 -11.25381 -11.24961 -11.24852 -11.24804 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4955.04 4973.60 5588.86 5633.81 0.369000 0.388826 0.389770 0.316167 -1205.787768 -1205.767943 -1205.766998 -1205.840601 2.468657D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE c1ccc2c(c1)ncn2c3ccc(cn3)CNC(=O)c4ccc5c(c4)nc[nH]5 C58214598 RHF 6-31G(d) (6D,10F) C1 368.138559 |X|Y|Z| 126.978299 39.908458 27.488028 51.837734 27 6 7 21 6 |36.858105| |13.599154|36.858105| |7.839720|13.811946|36.858105| |6.935252|8.072928|13.695159|36.858105| |8.034282|6.934929|7.833958|13.682753|36.858105| |13.835204|7.883724|6.717381|7.874516|13.697363|36.858105| |5.144383|4.625553|5.290847|8.348012|13.738677|7.604190|53.358707| |4.289096|4.254732|5.320198|8.653835|9.025191|5.488379|20.352031|36.858105| |4.638403|5.115637|7.443724|13.659911|8.632438|5.385622|11.623348|13.854245|53.358707| |3.629783|4.162559|5.895531|7.553717|5.314342|3.914879|7.273596|7.701285|18.494518|36.858105| |2.948795|3.241303|4.183144|5.104725|4.159708|3.213232|6.164458|6.427572|10.668071|13.632122|36.858105| |2.509638|2.782857|3.478408|3.905335|3.249252|2.651676|4.660708|4.413467|7.068040|8.011453|13.861904|36.858105| |2.474448|2.821272|3.538387|3.729119|3.027394|2.533727|4.144268|3.752726|6.275313|6.976617|7.942514|13.643581|36.858105| |2.867613|3.400459|4.464429|4.511271|3.452856|2.875251|4.516147|4.049696|7.343936|8.415787|7.073277|8.082161|13.820517|36.858105| |3.542707|4.302851|6.215223|6.553673|4.533656|3.590896|5.749150|5.323905|11.220834|14.549408|8.021895|6.916930|7.957496|14.367358|53.358707| |2.092060|2.358107|2.828177|2.894978|2.444257|2.117232|3.339561|2.898869|4.594597|4.489878|5.011788|7.478863|12.587417|7.545914|6.878033|36.858105| |1.904074|2.105652|2.474924|2.567520|2.228631|1.944099|3.095745|2.663601|4.062027|3.792759|4.257117|5.913089|7.643839|5.476220|5.588459|13.117129|53.358707| |1.763140|1.914517|2.220743|2.345107|2.085268|1.822302|2.956280|2.537000|3.732705|3.382270|3.977226|5.403738|5.759981|4.230945|4.689415|7.757092|19.077747|36.858105| 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