chaitjo/QM9_ADiT · Datasets at Hugging Face

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130162 NC1=NNC(O)=CC1=N [NH]C1=C[C@H](O)NN=C1N N=c1cc(O)[nH]nc1N 28.45661
130164 NC1=NNC(O)=NC1=N O[C@@H]1NN=C(C(=N1)[NH])N N=c1nc(O)[nH]nc1N 35.11964
130182 NC1=NNC2=C1N=NO2 [N][N]C1C(N)NNC1=O Nc1n[nH]c2c1nno2 59.30733
130238 NC1=NOC(=N)N1C=O O=CN1[C@@H]([NH])ON=C1N Nc1noc(=N)n1C=O 6.273652
130297 NC1=NOC2=C1N=NO2 [N][N][C]1C(=NOC1=O)N Nc1noc2c1nno2 32.03455
130337 [NH3+][C-]1C=CC2=C1NN=N2 [NH3][C@@H]1C=Cc2c1[nH]nn2 [NH3]C1CCC2C1NNN2 23.67202
130338 [NH3+][C-]1C=CC2=C1ON=N2 [N][N]C1=CC=C(C1=O)[NH3] [NH3]c1ccc2c1o[nH]n2 26.08939
130343 [NH3+]C1CN2N=CC([O-])=C12 N[C@H]1Cn2c1c(O)cn2 [NH3][C@H]1CN2[C]1C(=C[N]2)[O] 48.63857
130345 [NH3+]C1COC2=C1N=N[N-]2 C1Oc2c([CH]1)[nH]nn2.N [NH3][C@H]1COc2c1[nH]nn2 37.30925
130346 NC1COC2=C1N=NO2 [N][N][C]1[C@@H](N)COC1=O N[C@H]1COc2c1nno2 45.52917
130355 NC=[NH+]C1=C([O-])C=NN1 [NH2]=CN[C]1NN=CC1=O [O]c1cn[nH]c1NC=[NH2] 40.52771
130374 NC=[NH+]C1=NNC=C1[O-] [CH]1NN=C(C1=O)NC=[NH2] [O]c1c[nH]nc1NC=[NH2] 54.01937
130378 NC=NC1=NOC(=N)O1 NC=NC1=NO[C@@H](O1)[NH] NC=Nc1noc(=N)o1 25.49370
130386 [NH3+]CC#CC1=CN=N[N-]1 [CH2]C#Cc1c[nH]nn1.N [NH3]CC#Cc1c[nH]nn1 24.52707
130387 [NH3+]CC#CC1=NC=N[N-]1 [CH2]C#Cc1nnc[nH]1.N [NH3]CC#Cc1nnc[nH]1 34.95322
130388 NC(C[NH3+])C1=N[N-]N=N1 NC[C@@H](c1nnn[nH]1)[NH3] [NH3]C[C@@H](c1nnn[nH]1)N 24.84713
130389 [NH3+]CC(O)C1=NC=N[N-]1 NC[C@H](c1nnc[nH]1)O [NH3]C[C@H](c1nnc[nH]1)O 23.00060
130390 [NH3+]CC(O)C1=N[N-]N=N1 NC[C@H](c1nnn[nH]1)O [NH3]C[C@H](c1nnn[nH]1)O 15.52148
130398 [NH3+]CC1=C(N=N[N-]1)C#N NCc1[nH]nnc1C#N [NH3]Cc1nn[nH]c1C#N 31.40546
130401 [NH3+]CC1=C([N-]N=N1)C#C NCc1[nH]nnc1C#C [NH3]Cc1nn[nH]c1C#C 25.00937
130402 [NH3+]CC1=C([N-]N=N1)C#N NCc1[nH]nnc1C#N [NH3]Cc1nn[nH]c1C#N 25.17921
130403 NC1=NNC(C[NH3+])=C1[O-] NCc1[nH]nc(c1O)N [NH3]Cc1[nH]nc(c1[O])N 27.91147
130404 NC1=NOC(C[NH3+])=C1[O-] C=C1ON=C(C1=O)N.N [NH3]Cc1onc(c1[O])N 42.15275
130405 [NH3+]CC1=C([O-])C(O)=NN1 NCc1[nH]nc(c1O)O [NH3]Cc1[nH]nc(c1[O])O 12.08266
130406 [NH3+]CC1=C([O-])C(O)=NO1 C=C1ON=C(C1=O)O.N [NH3]Cc1onc(c1[O])O 24.55129
130407 NC1=NOC([O-])=C1C[NH3+] O=C1ON=C(C1=C)N.N [NH3]C[C]1C(=NOC1=O)N 34.71053
130408 [NH3+]CC1=C([O-])ON=C1O NCc1c(O)noc1O [NH3]C[C]1C(=NOC1=O)O 14.66838
130410 [NH3+]CC1=CC(=O)C=N[N-]1 NCc1cc(=O)cn[nH]1 [NH3]CC1=NN=CC(=O)[CH]1 7.039345
130411 [NH3+]CC1=CC(=O)N=N[N-]1 NCc1cc(=O)nn[nH]1 [NH3]CC1=NN=NC(=O)[CH]1 35.84488
130412 [NH3+]CC1=C[N-]N=CC1=O NCc1cnncc1O [NH3]C[C]1C=NN=CC1=O 12.14542
130413 [NH3+]CC1=C[N-]N=NC1=O NCc1cnnnc1O [NH3]Cc1cnn[nH]c1=O 11.63659
130415 [NH3+]CC1=NC(=N)N=N[N-]1 NCC1NNNC(N1)[NH] [NH3]Cc1nnnc(n1)[NH] 46.88794
130416 NCC1=NC(=N)N=NO1 [NH][C][N]C(=O)CN.N#N NC[C@@H]1ON=NC(=N1)[NH] 63.43570
130418 [NH3+]CC1=NC(=N[N-]1)C#N NCc1nnc([nH]1)C#N [NH3]Cc1nnc([nH]1)C#N 7.885832
130421 [NH3+]CC1=NC(=O)C=N[N-]1 NCc1nncc(=O)[nH]1 [NH3]Cc1nncc(=O)[nH]1 7.322524
130423 [NH3+]CC1=NC(=O)N=N[N-]1 NCc1nnnc(=O)[nH]1 [NH3]Cc1nnnc(=O)[nH]1 7.343787
130424 NCC1=NC(=O)N=NO1 NCC(=O)N=C=O.N#N NCc1nc(=O)nno1 66.44664
130432 [NH3+]CC1=N[N-]C(=N1)C#C NCc1[nH]nc(n1)C#C [NH3]Cc1[nH]nc(n1)C#C 39.14971
130433 [NH3+]CC1=N[N-]C(=N1)C#N NCc1[nH]nc(n1)C#N [NH3]Cc1[nH]nc(n1)C#N 38.35985
130434 [NH3+]CC1=NNC(O)=C1[O-] NCc1n[nH]c(c1O)O [NH3]Cc1n[nH]c(c1[O])O 12.96550
130435 [NH3+]CC1=N[N-]C=CC1=O NC[C]1NN=C[CH]C1=O [NH3]CC1=NN=C[CH]C1=O 6.834908
130436 [NH3+]CC1=N[N-]C=NC1=O NCc1nncnc1O [NH3]Cc1nnc[nH]c1=O 26.89464
130438 [NH3+]CC1=N[N-]N=CC1=N NCC1NNNCC1[NH] [NH3]Cc1nnncc1[NH] 10.45493
130439 [NH3+]CC1=N[N-]N=CC1=O NCc1nnncc1O [NH3]CC1NNNCC1=O 17.92521
130440 [NH3+]CC1=N[N-]N=NC1=N NC[C@@H]1NN=NN=C1[NH] [NH3]Cc1nnnnc1[NH] 48.85511
130441 [NH3+]CC1=N[N-]N=NC1=O NC[C]1N[N]N=NC1=O [NH3]Cc1nnn[nH]c1=O 43.61459
130442 NC1=C([O-])C(C[NH3+])=NO1 NCc1noc(c1O)N [NH3]Cc1noc(c1[O])N 13.42937
130443 [NH3+]CC1=NOC(O)=C1[O-] NCc1noc(c1O)O [NH3]Cc1noc(c1[O])O 35.02500
130446 [NH3+]CCC1=C([O-])C=NO1 NCCc1oncc1O [NH3]CCc1oncc1[O] 20.24344
130447 [NH3+]CCC1=C([O-])NN=N1 NCCc1nn[nH]c1O [NH3]CCC1NNNC1=O 40.12941
130448 [NH3+]CCC1=C([O-])ON=C1 NCCc1cnoc1O [NH3]CC[C]1C=NOC1=O 18.05651
130449 [NH3+]CCC1=C([O-])ON=N1 NCCc1nnoc1O [NH3]CCc1n[nH]oc1=O 24.48076
130450 [NH3+]CCC1=N[N-]C(=N)O1 NCC[C@H]1NN=C(O1)[NH] [NH3]CCc1nnc(o1)[NH] 42.27848
130451 [NH3+]CCC1=N[N-]C(=O)O1 NCCC(=O)NN=C=O [NH3]CCc1n[nH]c(=O)o1 56.20431
130452 [NH3+]CCC1=N[N-]C(O)=N1 NCCc1nnc([nH]1)O [NH3]CCc1nc(n[nH]1)O 25.97463
130455 [NH3+]CCC1=NOC([O-])=N1 NCCc1noc(=O)[nH]1 [NH3]CCc1noc(=O)[nH]1 29.33069
130456 [NH3+]CCC1=NOC=C1[O-] NCCc1nocc1O [NH3]CCc1nocc1[O] 15.82069
130457 [NH3+]CCC1=NON=C1[O-] NCCc1nonc1O [NH3]CCc1no[nH]c1=O 18.58843
130458 [NH3+]CCN=C1[N-]N=CO1 NCCN=c1ocn[nH]1 [NH3]CC[N]c1nnco1 20.70077
130459 [NH3+]CCN=C1[N-]N=NO1 NCCN=c1onn[nH]1 [NH3]CC[N]c1nnno1 37.32623
130460 [NH3+]CCOC1=CN=N[N-]1 NCCOc1cnn[nH]1 [NH3]CCOc1c[nH]nn1 18.88977
130461 [NH3+]CCOC1=NC=N[N-]1 NCCOc1nnc[nH]1 [NH3]CCOc1nnc[nH]1 23.61270
130463 O1C=C2C=CC=C2N=N1 O=C[C@H]1C=CC=C1[N][N] o1nnc2c(c1)ccc2 32.47558
130467 O1C=C2C=CN=C2N=N1 [N][N]c1[nH]ccc1C=O c1cc2c(n1)nnoc2 53.01124
130470 O1C=C2C=NC=C2N=N1 [N][N]c1c[nH]cc1C=O o1nnc2c(c1)cnc2 60.00438
130476 O1C=C2N=CC=C2N=N1 [N][N]c1cc[nH]c1C=O c1cc2c(n1)conn2 61.56743
130480 O1C=C2N=CN=C2N=N1 [N][N]c1nc[nH]c1C=O o1nnc2c(c1)ncn2 53.31959
130531 O1N=NC2=CN=CC2=N1 [O][N]c1c[nH]cc1N=[N] n1onc2c(n1)cnc2 43.45908
130537 O1N=NC=C2N=CC=C12 [N][N][CH]C1=NC=CC1=O c1nc2c(c1)onnc2 56.44471
130538 O1N=NC=C2N=CN=C12 [N][N][CH]C1=NC=NC1=O n1noc2c(c1)ncn2 56.57524
130583 O=C1C=C(ON=N1)C#C [O][C][CH]C(=O)C#C.N#N O=c1cc(onn1)C#C 52.60467
130584 O=C1C=C(ON=N1)C#N [O][C][CH]C(=O)C#N.N#N O=c1cc(onn1)C#N 52.69727
130588 O=C1C=CC2=C1N=NO2 [N][N][C]1C(=O)C=CC1=O O=C1C=Cc2c1nno2 37.92022
130592 O=C1C=CC2=C1ON=N2 [N][N]C1=C[CH]C(=O)C1=O O=C1C=Cc2c1onn2 30.62184
130603 O=C1C=CON=NC1=O O=C1C=COC1=O.N#N O=c1nnoccc1=O 43.89556
130620 O=C1C=NON=NC1=O O=C1C=NOC1=O.N#N O=c1nnoncc1=O 64.07271
130630 O=C1CC2=C(N1)ON=N2 [N][N][C]1CC(=O)NC1=O O=C1Cc2c(N1)onn2 57.99643
130635 O=C1CCC2=C1N=NO2 [N][N][C]1C(=O)CCC1=O C1CC(=O)c2c1onn2 52.81653
130662 O=C1N=CON=NC1=O O=CN=C=O.N#N.[C]=O O=c1nnocnc1=O 63.74056
130664 O=C1N=NOC(=N1)C#C O=C=NC(=O)C#C.N#N O=c1nc(onn1)C#C 64.73214
130665 O=C1N=NOC(=N1)C#N O=C=NC(=O)C#N.N#N O=c1nc(onn1)C#N 64.96597
130666 O=C1N=NOC=C1C#C [O][C][C](C#C)C=O.N#N O=c1nnocc1C#C 40.33497
130667 O=C1N=NOC=C1C#N O=c1c(ccn[nH]1)C#N O=c1nnocc1C#N 72.62948
130669 O=C1N=NON=C1C#N [O][C]C(=N[O])C#N.N#N O=c1nnonc1C#N 60.83385
130670 O=C1N=NON=NC1=O O=NN=C=O.N#N.[C]=O O=c1nnonnc1=O 58.56009
130680 O=C1NC2=C(N1)N=NO2 [N][N][C]1NC(=O)NC1=O O=c1[nH]c2c([nH]1)nno2 63.41725
130684 O=C1NC2=C(O1)N=NO2 [N][N][C]1OC(=O)NC1=O O=c1oc2c([nH]1)onn2 58.94088
130686 O=C1NC2=C(ON=N2)O1 [N][N][C]1NC(=O)OC1=O O=c1oc2c([nH]1)nno2 58.59471
130692 O=C1NCC2=C1N=NO2 [N][N][C]1C(=O)CNC1=O C1NC(=O)c2c1onn2 59.04714
130741 O=C1OC2=C(O1)N=NO2 [N][N][C]1OC(=O)OC1=O O=c1oc2c(o1)nno2 55.62627
130747 O=C1OCC2=C1N=NO2 [N][N][C]1C(=O)COC1=O C1OC(=O)c2c1onn2 62.16902
130794 O=C1ON=NC(=O)N=C1 O=C=N[C@@H]1OC1=O.N#N O=c1nnoc(=O)cn1 65.05679
130861 O=CC1=CC(=O)N=NO1 [O][C][CH]C(=O)C=O.N#N O=Cc1onnc(=O)c1 53.82630
130879 O=CC1=CON=NC1=O [O][C][C](C=O)C=O.N#N O=c1nnocc1C=O 52.44989
130883 O=CC1=NC(=O)N=NO1 O=C=NC(=O)C=O.N#N O=Cc1onnc(=O)n1 65.67042
130919 O=CC1=NON=NC1=O [O][C]C(=N[O])C=O.N#N O=c1nnonc1C=O 61.16890
131092 [O-]C(=O)C1=NNC(=[NH2+])N1 N[C@H]1NN=[C]N1.O=C=O N[C@H]1NC(=NN1)C(=O)[O] 33.36991
131165 [O-]C1=C(NC=[NH2+])NN=C1 [NH2]=CN[C]1NN=CC1=O [O]c1cn[nH]c1NC=[NH2] 39.72662
131225 OC1=CC2=C(N1)ON=N2 [N][N]C1=C[C](NC1=O)O Oc1cc2c([nH]1)onn2 63.83266
131288 OC1=NN(C=O)C(=N)N1 [NH][C@@H]1NC(=NN1C=O)O Oc1nn(c(=N)[nH]1)C=O 2.241082

130162 NC1=NNC(O)=CC1=N [NH]C1=C[C@H](O)NN=C1N N=c1cc(O)[nH]nc1N 28.45661

130164 NC1=NNC(O)=NC1=N O[C@@H]1NN=C(C(=N1)[NH])N N=c1nc(O)[nH]nc1N 35.11964

130182 NC1=NNC2=C1N=NO2 [N][N]C1C(N)NNC1=O Nc1n[nH]c2c1nno2 59.30733

130238 NC1=NOC(=N)N1C=O O=CN1[C@@H]([NH])ON=C1N Nc1noc(=N)n1C=O 6.273652

130297 NC1=NOC2=C1N=NO2 [N][N][C]1C(=NOC1=O)N Nc1noc2c1nno2 32.03455

130337 [NH3+][C-]1C=CC2=C1NN=N2 [NH3][C@@H]1C=Cc2c1[nH]nn2 [NH3]C1CCC2C1NNN2 23.67202

130338 [NH3+][C-]1C=CC2=C1ON=N2 [N][N]C1=CC=C(C1=O)[NH3] [NH3]c1ccc2c1o[nH]n2 26.08939

130343 [NH3+]C1CN2N=CC([O-])=C12 N[C@H]1Cn2c1c(O)cn2 [NH3][C@H]1CN2[C]1C(=C[N]2)[O] 48.63857

130345 [NH3+]C1COC2=C1N=N[N-]2 C1Oc2c([CH]1)[nH]nn2.N [NH3][C@H]1COc2c1[nH]nn2 37.30925

130346 NC1COC2=C1N=NO2 [N][N][C]1[C@@H](N)COC1=O N[C@H]1COc2c1nno2 45.52917

130355 NC=[NH+]C1=C([O-])C=NN1 [NH2]=CN[C]1NN=CC1=O [O]c1cn[nH]c1NC=[NH2] 40.52771

130374 NC=[NH+]C1=NNC=C1[O-] [CH]1NN=C(C1=O)NC=[NH2] [O]c1c[nH]nc1NC=[NH2] 54.01937

130378 NC=NC1=NOC(=N)O1 NC=NC1=NO[C@@H](O1)[NH] NC=Nc1noc(=N)o1 25.49370

130386 [NH3+]CC#CC1=CN=N[N-]1 [CH2]C#Cc1c[nH]nn1.N [NH3]CC#Cc1c[nH]nn1 24.52707

130387 [NH3+]CC#CC1=NC=N[N-]1 [CH2]C#Cc1nnc[nH]1.N [NH3]CC#Cc1nnc[nH]1 34.95322

130388 NC(C[NH3+])C1=N[N-]N=N1 NC[C@@H](c1nnn[nH]1)[NH3] [NH3]C[C@@H](c1nnn[nH]1)N 24.84713

130389 [NH3+]CC(O)C1=NC=N[N-]1 NC[C@H](c1nnc[nH]1)O [NH3]C[C@H](c1nnc[nH]1)O 23.00060

130390 [NH3+]CC(O)C1=N[N-]N=N1 NC[C@H](c1nnn[nH]1)O [NH3]C[C@H](c1nnn[nH]1)O 15.52148

130398 [NH3+]CC1=C(N=N[N-]1)C#N NCc1[nH]nnc1C#N [NH3]Cc1nn[nH]c1C#N 31.40546

130401 [NH3+]CC1=C([N-]N=N1)C#C NCc1[nH]nnc1C#C [NH3]Cc1nn[nH]c1C#C 25.00937

130402 [NH3+]CC1=C([N-]N=N1)C#N NCc1[nH]nnc1C#N [NH3]Cc1nn[nH]c1C#N 25.17921

130403 NC1=NNC(C[NH3+])=C1[O-] NCc1[nH]nc(c1O)N [NH3]Cc1[nH]nc(c1[O])N 27.91147

130404 NC1=NOC(C[NH3+])=C1[O-] C=C1ON=C(C1=O)N.N [NH3]Cc1onc(c1[O])N 42.15275

130405 [NH3+]CC1=C([O-])C(O)=NN1 NCc1[nH]nc(c1O)O [NH3]Cc1[nH]nc(c1[O])O 12.08266

130406 [NH3+]CC1=C([O-])C(O)=NO1 C=C1ON=C(C1=O)O.N [NH3]Cc1onc(c1[O])O 24.55129

130407 NC1=NOC([O-])=C1C[NH3+] O=C1ON=C(C1=C)N.N [NH3]C[C]1C(=NOC1=O)N 34.71053

130408 [NH3+]CC1=C([O-])ON=C1O NCc1c(O)noc1O [NH3]C[C]1C(=NOC1=O)O 14.66838

130410 [NH3+]CC1=CC(=O)C=N[N-]1 NCc1cc(=O)cn[nH]1 [NH3]CC1=NN=CC(=O)[CH]1 7.039345

130411 [NH3+]CC1=CC(=O)N=N[N-]1 NCc1cc(=O)nn[nH]1 [NH3]CC1=NN=NC(=O)[CH]1 35.84488

130412 [NH3+]CC1=C[N-]N=CC1=O NCc1cnncc1O [NH3]C[C]1C=NN=CC1=O 12.14542

130413 [NH3+]CC1=C[N-]N=NC1=O NCc1cnnnc1O [NH3]Cc1cnn[nH]c1=O 11.63659

130415 [NH3+]CC1=NC(=N)N=N[N-]1 NCC1NNNC(N1)[NH] [NH3]Cc1nnnc(n1)[NH] 46.88794

130416 NCC1=NC(=N)N=NO1 [NH][C][N]C(=O)CN.N#N NC[C@@H]1ON=NC(=N1)[NH] 63.43570

130418 [NH3+]CC1=NC(=N[N-]1)C#N NCc1nnc([nH]1)C#N [NH3]Cc1nnc([nH]1)C#N 7.885832

130421 [NH3+]CC1=NC(=O)C=N[N-]1 NCc1nncc(=O)[nH]1 [NH3]Cc1nncc(=O)[nH]1 7.322524

130423 [NH3+]CC1=NC(=O)N=N[N-]1 NCc1nnnc(=O)[nH]1 [NH3]Cc1nnnc(=O)[nH]1 7.343787

130424 NCC1=NC(=O)N=NO1 NCC(=O)N=C=O.N#N NCc1nc(=O)nno1 66.44664

130432 [NH3+]CC1=N[N-]C(=N1)C#C NCc1[nH]nc(n1)C#C [NH3]Cc1[nH]nc(n1)C#C 39.14971

130433 [NH3+]CC1=N[N-]C(=N1)C#N NCc1[nH]nc(n1)C#N [NH3]Cc1[nH]nc(n1)C#N 38.35985

130434 [NH3+]CC1=NNC(O)=C1[O-] NCc1n[nH]c(c1O)O [NH3]Cc1n[nH]c(c1[O])O 12.96550

130435 [NH3+]CC1=N[N-]C=CC1=O NC[C]1NN=C[CH]C1=O [NH3]CC1=NN=C[CH]C1=O 6.834908

130436 [NH3+]CC1=N[N-]C=NC1=O NCc1nncnc1O [NH3]Cc1nnc[nH]c1=O 26.89464

130438 [NH3+]CC1=N[N-]N=CC1=N NCC1NNNCC1[NH] [NH3]Cc1nnncc1[NH] 10.45493

130439 [NH3+]CC1=N[N-]N=CC1=O NCc1nnncc1O [NH3]CC1NNNCC1=O 17.92521

130440 [NH3+]CC1=N[N-]N=NC1=N NC[C@@H]1NN=NN=C1[NH] [NH3]Cc1nnnnc1[NH] 48.85511

130441 [NH3+]CC1=N[N-]N=NC1=O NC[C]1N[N]N=NC1=O [NH3]Cc1nnn[nH]c1=O 43.61459

130442 NC1=C([O-])C(C[NH3+])=NO1 NCc1noc(c1O)N [NH3]Cc1noc(c1[O])N 13.42937

130443 [NH3+]CC1=NOC(O)=C1[O-] NCc1noc(c1O)O [NH3]Cc1noc(c1[O])O 35.02500

130446 [NH3+]CCC1=C([O-])C=NO1 NCCc1oncc1O [NH3]CCc1oncc1[O] 20.24344

130447 [NH3+]CCC1=C([O-])NN=N1 NCCc1nn[nH]c1O [NH3]CCC1NNNC1=O 40.12941

130448 [NH3+]CCC1=C([O-])ON=C1 NCCc1cnoc1O [NH3]CC[C]1C=NOC1=O 18.05651

130449 [NH3+]CCC1=C([O-])ON=N1 NCCc1nnoc1O [NH3]CCc1n[nH]oc1=O 24.48076

130450 [NH3+]CCC1=N[N-]C(=N)O1 NCC[C@H]1NN=C(O1)[NH] [NH3]CCc1nnc(o1)[NH] 42.27848

130451 [NH3+]CCC1=N[N-]C(=O)O1 NCCC(=O)NN=C=O [NH3]CCc1n[nH]c(=O)o1 56.20431

130452 [NH3+]CCC1=N[N-]C(O)=N1 NCCc1nnc([nH]1)O [NH3]CCc1nc(n[nH]1)O 25.97463

130455 [NH3+]CCC1=NOC([O-])=N1 NCCc1noc(=O)[nH]1 [NH3]CCc1noc(=O)[nH]1 29.33069

130456 [NH3+]CCC1=NOC=C1[O-] NCCc1nocc1O [NH3]CCc1nocc1[O] 15.82069

130457 [NH3+]CCC1=NON=C1[O-] NCCc1nonc1O [NH3]CCc1no[nH]c1=O 18.58843

130458 [NH3+]CCN=C1[N-]N=CO1 NCCN=c1ocn[nH]1 [NH3]CC[N]c1nnco1 20.70077

130459 [NH3+]CCN=C1[N-]N=NO1 NCCN=c1onn[nH]1 [NH3]CC[N]c1nnno1 37.32623

130460 [NH3+]CCOC1=CN=N[N-]1 NCCOc1cnn[nH]1 [NH3]CCOc1c[nH]nn1 18.88977

130461 [NH3+]CCOC1=NC=N[N-]1 NCCOc1nnc[nH]1 [NH3]CCOc1nnc[nH]1 23.61270

130463 O1C=C2C=CC=C2N=N1 O=C[C@H]1C=CC=C1[N][N] o1nnc2c(c1)ccc2 32.47558

130467 O1C=C2C=CN=C2N=N1 [N][N]c1[nH]ccc1C=O c1cc2c(n1)nnoc2 53.01124

130470 O1C=C2C=NC=C2N=N1 [N][N]c1c[nH]cc1C=O o1nnc2c(c1)cnc2 60.00438

130476 O1C=C2N=CC=C2N=N1 [N][N]c1cc[nH]c1C=O c1cc2c(n1)conn2 61.56743

130480 O1C=C2N=CN=C2N=N1 [N][N]c1nc[nH]c1C=O o1nnc2c(c1)ncn2 53.31959

130531 O1N=NC2=CN=CC2=N1 [O][N]c1c[nH]cc1N=[N] n1onc2c(n1)cnc2 43.45908

130537 O1N=NC=C2N=CC=C12 [N][N][CH]C1=NC=CC1=O c1nc2c(c1)onnc2 56.44471

130538 O1N=NC=C2N=CN=C12 [N][N][CH]C1=NC=NC1=O n1noc2c(c1)ncn2 56.57524

130583 O=C1C=C(ON=N1)C#C [O][C][CH]C(=O)C#C.N#N O=c1cc(onn1)C#C 52.60467

130584 O=C1C=C(ON=N1)C#N [O][C][CH]C(=O)C#N.N#N O=c1cc(onn1)C#N 52.69727

130588 O=C1C=CC2=C1N=NO2 [N][N][C]1C(=O)C=CC1=O O=C1C=Cc2c1nno2 37.92022

130592 O=C1C=CC2=C1ON=N2 [N][N]C1=C[CH]C(=O)C1=O O=C1C=Cc2c1onn2 30.62184

130603 O=C1C=CON=NC1=O O=C1C=COC1=O.N#N O=c1nnoccc1=O 43.89556

130620 O=C1C=NON=NC1=O O=C1C=NOC1=O.N#N O=c1nnoncc1=O 64.07271

130630 O=C1CC2=C(N1)ON=N2 [N][N][C]1CC(=O)NC1=O O=C1Cc2c(N1)onn2 57.99643

130635 O=C1CCC2=C1N=NO2 [N][N][C]1C(=O)CCC1=O C1CC(=O)c2c1onn2 52.81653

130662 O=C1N=CON=NC1=O O=CN=C=O.N#N.[C]=O O=c1nnocnc1=O 63.74056

130664 O=C1N=NOC(=N1)C#C O=C=NC(=O)C#C.N#N O=c1nc(onn1)C#C 64.73214

130665 O=C1N=NOC(=N1)C#N O=C=NC(=O)C#N.N#N O=c1nc(onn1)C#N 64.96597

130666 O=C1N=NOC=C1C#C [O][C][C](C#C)C=O.N#N O=c1nnocc1C#C 40.33497

130667 O=C1N=NOC=C1C#N O=c1c(ccn[nH]1)C#N O=c1nnocc1C#N 72.62948

130669 O=C1N=NON=C1C#N [O][C]C(=N[O])C#N.N#N O=c1nnonc1C#N 60.83385

130670 O=C1N=NON=NC1=O O=NN=C=O.N#N.[C]=O O=c1nnonnc1=O 58.56009

130680 O=C1NC2=C(N1)N=NO2 [N][N][C]1NC(=O)NC1=O O=c1[nH]c2c([nH]1)nno2 63.41725

130684 O=C1NC2=C(O1)N=NO2 [N][N][C]1OC(=O)NC1=O O=c1oc2c([nH]1)onn2 58.94088

130686 O=C1NC2=C(ON=N2)O1 [N][N][C]1NC(=O)OC1=O O=c1oc2c([nH]1)nno2 58.59471

130692 O=C1NCC2=C1N=NO2 [N][N][C]1C(=O)CNC1=O C1NC(=O)c2c1onn2 59.04714

130741 O=C1OC2=C(O1)N=NO2 [N][N][C]1OC(=O)OC1=O O=c1oc2c(o1)nno2 55.62627

130747 O=C1OCC2=C1N=NO2 [N][N][C]1C(=O)COC1=O C1OC(=O)c2c1onn2 62.16902

130794 O=C1ON=NC(=O)N=C1 O=C=N[C@@H]1OC1=O.N#N O=c1nnoc(=O)cn1 65.05679

130861 O=CC1=CC(=O)N=NO1 [O][C][CH]C(=O)C=O.N#N O=Cc1onnc(=O)c1 53.82630

130879 O=CC1=CON=NC1=O [O][C][C](C=O)C=O.N#N O=c1nnocc1C=O 52.44989

130883 O=CC1=NC(=O)N=NO1 O=C=NC(=O)C=O.N#N O=Cc1onnc(=O)n1 65.67042

130919 O=CC1=NON=NC1=O [O][C]C(=N[O])C=O.N#N O=c1nnonc1C=O 61.16890

131092 [O-]C(=O)C1=NNC(=[NH2+])N1 N[C@H]1NN=[C]N1.O=C=O N[C@H]1NC(=NN1)C(=O)[O] 33.36991

131165 [O-]C1=C(NC=[NH2+])NN=C1 [NH2]=CN[C]1NN=CC1=O [O]c1cn[nH]c1NC=[NH2] 39.72662

131225 OC1=CC2=C(N1)ON=N2 [N][N]C1=C[C](NC1=O)O Oc1cc2c([nH]1)onn2 63.83266

131288 OC1=NN(C=O)C(=N)N1 [NH][C@@H]1NC(=NN1C=O)O Oc1nn(c(=N)[nH]1)C=O 2.241082