|
|
| List of molecules among the 133885 GDB9 molecules for which the Corina generated Cartesian coordinates and the B3LYP/6-31G(2df,p) equilibrium geometry lead to |
| different SMILES and InChI strings when parsed through the program Openbabel. Given are the indices of these molecules in the database, the original GDB17 |
| SMILES, the SMILES generated from the Cartesian coordinates using Openbabel, as well as the L1 norm of the difference between the Coulomb matrices (D_IJ in au) |
| corresponding to the Corina and B3LYP coordinates. |
|
|
| ============================================================================================================================================================== |
| # Index GDB17 SMILES SMILES for B3LYP XYZ SMILES for Corina generated XYZ D_IJ |
| ============================================================================================================================================================== |
| 58 NC(=N)C#N NC(=N)C#N [NH]C(=[NH2])C#N 6.036217 |
| 61 NC(=N)C=O NC(=N)C=O [NH]C(=[NH2])C=O 5.631463 |
| 80 [NH3+]CC([O-])=O NCC(=O)O [NH3]CC(=O)[O] 10.09360 |
| 185 N=C1NC=CO1 [NH][C@@H]1NC=CO1 N=c1occ[nH]1 1.588400 |
| 186 N=C1OC=CO1 [NH][C@@H]1OC=CO1 N=c1occo1 1.785040 |
| 245 NC(=N)NC=O NC(=N)NC=O [NH]C(=[NH2])NC=O 4.503399 |
| 267 C[NH2+]CC([O-])=O CNCC(=O)O C[NH2]CC(=O)[O] 8.290945 |
| 280 CC(=O)C(N)=N NC(=N)C(=O)C [NH]C(=[NH2])C(=O)C 10.12159 |
| 286 CC([NH3+])C([O-])=O C[C@H](C(=O)O)N C[C@H](C(=O)[O])[NH3] 12.34491 |
| 752 N=C1NC=NO1 [NH][C@H]1NC=NO1 N=c1onc[nH]1 5.453974 |
| 753 N=C1NN=NN1 [NH][C@@H]1NN=NN1 N=c1[nH]nn[nH]1 1.969069 |
| 754 N=C1OC=NO1 [NH][C@@H]1ON=CO1 N=c1onco1 5.516224 |
| 755 N=C1ON=NO1 [NH][C@@H]1ON=NO1 N=c1onno1 5.162241 |
| 881 CC1=CNC(=N)O1 CC1=CN[C@@H](O1)[NH] Cc1c[nH]c(=N)o1 2.128639 |
| 884 CC1=COC(=N)N1 CC1=CO[C@@H](N1)[NH] Cc1coc(=N)[nH]1 1.658691 |
| 885 CC1=COC(=N)O1 CC1=CO[C@H](O1)[NH] Cc1coc(=N)o1 2.221851 |
| 888 NC1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)N Nc1c[nH]c(=N)o1 2.178052 |
| 891 NC1=COC(=N)O1 [NH][C@@H]1OC=C(O1)N Nc1coc(=N)o1 2.137957 |
| 894 OC1=CNC(=N)O1 [NH][C@H]1NC=C(O1)O Oc1c[nH]c(=N)o1 2.276974 |
| 897 OC1=COC(=N)N1 [NH][C@H]1NC(=CO1)O Oc1coc(=N)[nH]1 1.736408 |
| 898 OC1=COC(=N)O1 [NH][C@H]1OC(=CO1)O Oc1coc(=N)o1 2.413544 |
| 906 N=C1C=COC=N1 [NH]C1=CCOC=N1 N=c1ccocn1 1.854791 |
| 907 N=C1N=CNC=N1 [NH]C1=NCNC=N1 N=c1nc[nH]cn1 22.33349 |
| 908 N=C1N=COC=N1 [NH][C@@H]1N=COC=N1 N=c1ncocn1 21.21309 |
| 914 N=C1NC=NC=N1 [NH]C1=NC=NCN1 N=c1ncnc[nH]1 7.051838 |
| 1003 CN1C=COC1=N CN1C=CO[C@@H]1[NH] Cn1ccoc1=N 7.747874 |
| 1102 CC(C)([NH3+])C([O-])=O OC(=O)C(N)(C)C [O]C(=O)C([NH3])(C)C 13.85569 |
| 1115 CC(=O)NC(N)=N NC(=N)NC(=O)C [NH]C(=[NH2])NC(=O)C 11.23965 |
| 1117 NC(=[NH2+])CC([O-])=O [CH2]C(=[NH2])N.O=C=O NC(=[NH2])CC(=O)[O] 22.27789 |
| 1126 CC([NH3+])CC([O-])=O C[C@H](CC(=O)O)N C[C@H](CC(=O)[O])[NH3] 7.726201 |
| 1129 C[NH+](C)CC([O-])=O CN(CC(=O)O)C C[NH](CC(=O)[O])C 10.70834 |
| 1232 [O-]C(=O)CNC=[NH2+] NC=NCC(=O)O [O]C(=O)CNC=[NH2] 36.50570 |
| 1259 NC=[NH+]CC([O-])=O NC=NCC(=O)O [O]C(=O)CNC=[NH2] 36.24233 |
| 1265 [NH3+]CC#CC([O-])=O NCC#CC(=O)O [NH3]CC#CC(=O)[O] 10.17933 |
| 1281 CC[NH2+]CC([O-])=O CCNCC(=O)O CC[NH2]CC(=O)[O] 9.170403 |
| 1284 C[NH2+]CCC([O-])=O CNCCC(=O)O C[NH2]CCC(=O)[O] 14.01778 |
| 1290 [NH3+]CCCC([O-])=O NCCCC(=O)O [NH3]CCCC(=O)[O] 18.66856 |
| 1584 NC(=N)C(=O)C#C NC(=N)C(=O)C#C [NH]C(=[NH2])C(=O)C#C 1.895287 |
| 1585 NC(=N)C(=O)C#N NC(=N)C(=O)C#N [NH]C(=[NH2])C(=O)C#N 1.811070 |
| 1588 NC(=N)C(=O)C=O NC(=N)C(=O)C=O [NH]C(=[NH2])C(=O)C=O 1.779035 |
| 1596 NC(=N)C(O)C#N NC(=N)[C@H](C#N)O [NH]C(=[NH2])[C@H](C#N)O 7.136924 |
| 1600 [NH3+]C(C#C)C([O-])=O N[C@H](C(=O)O)C#C [NH3][C@H](C(=O)[O])C#C 13.27150 |
| 1637 CN(C=O)C(N)=N CN(C(=N)N)C=O CN(C(=[NH2])[NH])C=O 7.794703 |
| 1645 CCC(=O)C(N)=N CCC(=O)C(=N)N CCC(=O)C(=[NH2])[NH] 2.137097 |
| 1652 COC(=O)C(N)=N COC(=O)C(=N)N COC(=O)C(=[NH2])[NH] 2.198262 |
| 1654 NC(=N)C(=O)CO NC(=N)C(=O)CO [NH]C(=[NH2])C(=O)CO 2.031947 |
| 1675 CCC([NH3+])C([O-])=O CC[C@H](C(=O)O)N CC[C@H](C(=O)[O])[NH3] 13.06905 |
| 1680 C[NH2+]C(C)C([O-])=O C[C@@H](C(=O)O)NC C[C@@H](C(=O)[O])[NH2]C 13.91961 |
| 1684 [NH3+]C(CO)C([O-])=O OC[C@@H](C(=O)O)N OC[C@@H](C(=O)[O])[NH3] 13.85054 |
| 1685 NC(C[NH3+])C([O-])=O N[C@H](C(=O)O)CN N[C@H](C(=O)[O])C[NH3] 17.24594 |
| 1686 [NH3+]CC(O)C([O-])=O NC[C@H](C(=O)O)O [NH3]C[C@H](C(=O)[O])O 14.43758 |
| 1806 [NH3+]C1(CC1)C([O-])=O OC(=O)C1(N)CC1 [O]C(=O)C1([NH3])CC1 7.127893 |
| 1994 [O-]C(=O)CC1C[NH2+]1 OC(=O)C[C@H]1CN1 [O]C(=O)C[C@H]1C[NH2]1 7.843359 |
| 2356 [O-]C(=O)C1CC[NH2+]1 OC(=O)[C@H]1CCN1 [O]C(=O)[C@H]1CC[NH2]1 7.171507 |
| 2357 [O-]C(=O)C1C[NH2+]C1 OC(=O)C1CNC1 [O]C(=O)C1C[NH2]C1 12.60798 |
| 2386 [NH3+]C1CC1C([O-])=O N[C@H]1C[C@H]1C(=O)O [NH3][C@H]1C[C@H]1C(=O)[O] 8.873122 |
| 3704 CC1=NOC(=N)O1 CC1=NO[C@@H](O1)[NH] Cc1noc(=N)o1 23.19828 |
| 3751 CN1C=NOC1=N CN1C=NO[C@@H]1[NH] Cn1cnoc1=N 32.97848 |
| 3763 CN1N=COC1=N CN1[C@H]([NH])OC=N1 Cn1ncoc1=N 1.804659 |
| 3771 CN1N=NNC1=N CN1N=NN[C@H]1[NH] Cn1nn[nH]c1=N 2.478519 |
| 3773 CN1N=NOC1=N CN1N=NO[C@@H]1[NH] Cn1nnoc1=N 47.50930 |
| 3831 N=C1C=NNC=N1 [NH]C1=NCNN=C1 N=c1cn[nH]cn1 39.76283 |
| 3838 N=C1N=CON=N1 [NH][C][N]C=O.N#N [NH]C1=N[N]OC=N1 50.99306 |
| 3842 N=C1NN=CC=N1 [NH]C1NCCNN1 [NH]C1=NCC=NN1 22.58177 |
| 3885 NC1=NOC(=N)N1 [NH][C@@H]1ON=C(N1)N Nc1noc(=N)[nH]1 5.839205 |
| 3886 NC1=NOC(=N)O1 [NH][C@H]1ON=C(O1)N Nc1noc(=N)o1 24.15656 |
| 3891 [NH3+]CC1=N[N-]N=N1 NCc1nnn[nH]1 [NH3]Cc1nnn[nH]1 24.79379 |
| 3895 O=C1C=CON=N1 [O][C][CH]C=O.N#N O=c1cconn1 35.63872 |
| 3899 O=C1N=CON=N1 O=CN=C=O.N#N O=c1nconn1 53.14760 |
| 3941 OC1=NNC(=N)N1 [NH][C@@H]1NC(=NN1)O Oc1n[nH]c(=N)[nH]1 22.48692 |
| 3945 OC1=NOC(=N)O1 [NH][C@@H]1OC(=NO1)O Oc1noc(=N)o1 24.61596 |
| 4010 C[NH2+]CC(C=O)=N[O-] CNC[C](C=O)N[O] C[NH2]CC(=N[O])C=O 32.62044 |
| 4232 NC(=N)C(F)(F)F NC(=N)C(F)(F)F [NH]C(=[NH2])C(F)(F)F 4.819105 |
| 4239 N=C1NC(=N)C=CO1 [NH][C@@H]1OCC=C(N1)[NH] N=C1OCC=C(N1)[NH] 2.303502 |
| 4240 N=C1NC(=N)N=CO1 [NH][C@H]1OC=N[C@@H](N1)[NH] N=c1ncoc(=N)[nH]1 2.578808 |
| 4266 CC1=NC(=N)N=CN1 C[C@@H]1NC=NC(=N1)[NH] Cc1nc(=N)nc[nH]1 2.409085 |
| 4267 CC1=NC(=N)N=CO1 CC1=N[C@@H](N=CO1)[NH] Cc1nc(=N)nco1 40.09121 |
| 4276 NC1=NC(=N)C=CO1 N[C@H]1OC=CC(=N1)[NH] Nc1nc(=N)cco1 2.383421 |
| 4277 NC1=[NH+]C(=N)N=C[N-]1 N[C@H]1N=CN=C(N1)[NH] Nc1ncnc(=N)[nH]1 31.41432 |
| 4278 NC1=NC(=N)N=CO1 N[C@H]1OC=NC(=N1)[NH] Nc1nc(=N)nco1 9.498572 |
| 4290 OC1=NC(=N)C=CN1 [NH]C1=N[C@H](NC=C1)O OC1=NC(=CCN1)[NH] 1.783895 |
| 4291 OC1=NC(=N)C=CO1 OC1=NC(=CCO1)[NH] Oc1nc(=N)cco1 2.604106 |
| 4292 OC1=NC(=N)N=CN1 [NH]C1=N[C@@H](O)NC=N1 Oc1nc(=N)nc[nH]1 2.484245 |
| 4293 OC1=NC(=N)N=CO1 [NH][C@@H]1N=C(O)OC=N1 Oc1nc(=N)nco1 2.837341 |
| 4303 CC1=NC(=N)NC=N1 C[C@@H]1N=C([NH])NC=N1 Cc1nc(=N)[nH]cn1 29.97388 |
| 4329 OC1=NC(=N)NC=N1 [NH]C1=NC(=NCN1)O [NH]C1=N[C@@H](N=CN1)O 2.240187 |
| 4392 CC1=NC=CC(=N)O1 [NH]C1=CCN=C(O1)C Cc1nccc(=N)o1 39.31768 |
| 4395 CC1=NC=NC(=N)N1 C[C@H]1N=CN=C(N1)[NH] Cc1ncnc(=N)[nH]1 2.387312 |
| 4396 CC1=NC=NC(=N)O1 C[C@@H]1N=CN=C(O1)[NH] CC1=NCN=C(O1)[NH] 2.736436 |
| 4422 OC1=NC=CC(=N)N1 [NH]C1=CCN=C(N1)O Oc1nccc(=N)[nH]1 2.059161 |
| 4423 OC1=NC=CC(=N)O1 [NH]C1=CCN=C(O1)O Oc1nccc(=N)o1 2.671334 |
| 4427 OC1=NC=NC(=O)O1 O=C=[N]=C[N]C(=O)O Oc1ncnc(=O)o1 43.96562 |
| 4429 CC1=C(C)OC(=N)N1 [NH][C@H]1OC(=C(N1)C)C N=c1[nH]c(c(o1)C)C 2.169616 |
| 4430 CC1=C(C)OC(=N)O1 [NH][C@@H]1OC(=C(O1)C)C Cc1oc(=N)oc1C 6.694668 |
| 4435 CC1=C(N)OC(=N)N1 [NH][C@@H]1NC(=C(O1)N)C Nc1oc(=N)[nH]c1C 9.892618 |
| 4436 CC1=C(N)OC(=N)O1 [NH][C@@H]1OC(=C(O1)C)N N=c1oc(c(o1)C)N 24.28270 |
| 4439 CC1=C(O)NC(=N)O1 [NH][C@@H]1NC(=C(O1)C)O Cc1oc(=N)[nH]c1O 2.217198 |
| 4441 CC1=C(O)OC(=N)O1 [NH][C@@H]1OC(=C(O1)C)O N=c1oc(c(o1)C)O 2.353085 |
| 4444 NC1=C(N)OC(=N)N1 [NH][C@@H]1OC(=C(N1)N)N N=c1[nH]c(c(o1)N)N 9.911494 |
| 4445 NC1=C(N)OC(=N)O1 [NH][C@@H]1OC(=C(O1)N)N Nc1oc(=N)oc1N 13.15412 |
| 4450 NC1=C(O)OC(=N)N1 [NH][C@@H]1NC(=C(O1)O)N Oc1oc(=N)[nH]c1N 2.177737 |
| 4451 NC1=C(O)OC(=N)O1 [NH][C@@H]1OC(=C(O1)N)O N=c1oc(c(o1)N)O 9.804340 |
| 4555 CN1C=C(C)OC1=N CC1=CN([C@H](O1)[NH])C Cc1cn(c(=N)o1)C 1.989097 |
| 4558 CN1C=C(N)OC1=N NC1=CN([C@@H](O1)[NH])C Cn1cc(oc1=N)N 2.155060 |
| 4561 CN1C=C(O)OC1=N CN1C=C(O[C@H]1[NH])O Cn1cc(oc1=N)O 2.270764 |
| 4607 NC1=COC(=N)C=C1 [NH]C1=CC=C(CO1)N NC1=COC(=CC1)[NH] 2.305794 |
| 4613 OC1=CNC(=N)C=N1 [NH]C1=CN=C(CN1)O Oc1c[nH]c(=N)cn1 2.042197 |
| 4623 CN1C=NC(=N)N=C1 CN1CN=C(N=C1)[NH] N=c1ncn(cn1)C 2.761573 |
| 4625 N=C1NC(=CO1)C#C [NH][C@H]1NC(=CO1)C#C N=c1occ([nH]1)C#C 1.710520 |
| 4626 N=C1NC=C(O1)C#C [NH][C@@H]1NC=C(O1)C#C N=c1oc(c[nH]1)C#C 1.843883 |
| 4627 N=C1NC=C(O1)C#N [NH][C@@H]1NC=C(O1)C#N N=c1oc(c[nH]1)C#N 33.04949 |
| 4628 N=C1OC=C(O1)C#C [NH][C@@H]1OC(=CO1)C#C N=c1oc(co1)C#C 1.939296 |
| 4629 N=C1OC=C(O1)C#N [NH][C@@H]1OC(=CO1)C#N N=c1oc(co1)C#N 1.912968 |
| 4635 N=C1NC=C(O1)C=O [NH][C@@H]1NC=C(O1)C=O N=c1oc(c[nH]1)C=O 1.885485 |
| 4636 N=C1OC=C(O1)C=O [NH][C@@H]1OC(=CO1)C=O N=c1oc(co1)C=O 1.965683 |
| 4807 [NH3+]CC1=CC([O-])=CO1 O=C1[CH]OC(=C)[CH]1.N [NH3]Cc1cc(co1)[O] 43.95153 |
| 4871 [NH3+]CC1=CC=C([O-])O1 C=C1C=CC(=O)O1.N [NH3]CC1=C[CH]C(=O)O1 27.38015 |
| 4872 [NH3+]CC1=CN=C([O-])O1 C=C1C=NC(=O)O1.N [NH3]Cc1c[nH]c(=O)o1 26.76632 |
| 4876 CCC1=CNC(=N)O1 CCC1=CN[C@H](O1)[NH] CCc1c[nH]c(=N)o1 2.674060 |
| 4879 CCC1=COC(=N)N1 CCC1=CO[C@H](N1)[NH] CCc1coc(=N)[nH]1 1.976975 |
| 4880 CCC1=COC(=N)O1 CCC1=CO[C@H](O1)[NH] CCc1coc(=N)o1 2.814395 |
| 4883 CNC1=CNC(=N)O1 CNC1=CN[C@@H](O1)[NH] CNc1c[nH]c(=N)o1 2.494312 |
| 4885 CNC1=COC(=N)O1 CNC1=CO[C@@H](O1)[NH] CNc1coc(=N)o1 2.739600 |
| 4888 COC1=CNC(=N)O1 COC1=CN[C@@H](O1)[NH] COc1c[nH]c(=N)o1 2.580442 |
| 4891 COC1=COC(=N)N1 COC1=CO[C@H](N1)[NH] COc1coc(=N)[nH]1 42.07659 |
| 4892 COC1=COC(=N)O1 COC1=CO[C@H](O1)[NH] COc1coc(=N)o1 2.539748 |
| 4895 OCC1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)CO OCc1c[nH]c(=N)o1 2.691705 |
| 4898 OCC1=COC(=N)N1 [NH][C@@H]1NC(=CO1)CO OCc1coc(=N)[nH]1 9.840714 |
| 4899 OCC1=COC(=N)O1 [NH][C@H]1OC(=CO1)CO OCc1coc(=N)o1 6.713877 |
| 4939 [NH3+]CC1=COC([O-])=C1 NCC1=COC(=O)C1 [NH3]CC1=COC(=O)[CH]1 7.742121 |
| 4940 [NH3+]CC1=COC([O-])=N1 NCc1coc(=O)[nH]1 [NH3]CC1=NC(=O)O[CH]1 7.881709 |
| 4997 CC1=CN=COC1=N CC1=C([NH])OC=NC1 Cc1cncoc1=N 2.523043 |
| 5003 NC1=CC=COC1=N [NH]C1=C(N)CC=CO1 N=c1occcc1N 7.568133 |
| 5006 NC1=CN=COC1=N [NH]C1=C(N)CN=CO1 Nc1cncoc1=N 7.589966 |
| 5011 OC1=CC=COC1=N OC1=C([NH])OC=CC1 N=c1occcc1O 2.850392 |
| 5013 OC1=CN=CNC1=N OC1=C([NH])NC=NC1 Oc1cnc[nH]c1=N 26.34572 |
| 5014 OC1=CN=COC1=N OC1=C([NH])OC=NC1 Oc1cncoc1=N 6.594616 |
| 5016 OC1=NC=CNC1=N [NH]C1=C(O)N=CCN1 N=c1[nH]ccnc1O 1.981295 |
| 5020 CC1=CNC=NC1=N CC1=CNCN=C1[NH] CC1=C([NH])N=CNC1 1.930144 |
| 5023 CC1=COC=NC1=N CC1=C([NH])N=COC1 Cc1cocnc1=N 1.834324 |
| 5026 NC1=CNC=NC1=N [NH]C1=NCNC=C1N [NH]C1=C(N)CNC=N1 9.933395 |
| 5032 OC1=CNC=NC1=N OC1=CNCN=C1[NH] OC1=C([NH])N=CNC1 34.03142 |
| 5034 [O-]C1=COC=CC1=[NH2+] N[C]1C=CO[CH]C1=O NC1=CCOC=C1[O] 4.400425 |
| 5040 CN1C=NC=NC1=N CN1CN=CN=C1[NH] Cn1cncnc1=N 2.263643 |
| 5100 CN1C(=N)OC=C1C CN1[C@H]([NH])OC=C1C Cn1c(C)coc1=N 1.773153 |
| 5101 CN1C(=N)OC=C1O CN1[C@H]([NH])OC=C1O Cn1c(O)coc1=N 2.324490 |
| 5279 NC(=N)C1=CC=CO1 NC(=N)c1ccco1 [NH]C(=[NH2])c1ccco1 14.67638 |
| 5280 NC(=N)C1=CN=CO1 NC(=N)c1cnco1 [NH]C(=[NH2])c1cnco1 10.10054 |
| 5281 NC(=N)C1=NC=CO1 NC(=N)c1ncco1 [NH]C(=[NH2])c1ncco1 2.191705 |
| 5292 NC(=N)C1=COC=N1 NC(=N)c1cocn1 [NH]C(=[NH2])c1cocn1 2.246388 |
| 5367 CN=C1C=CNC=N1 C[N]C1=NCNC=C1 C[N]C1=CCNC=N1 24.90071 |
| 5370 CN=C1N=CNC=N1 C[N]C1=NCNC=N1 CN=c1nc[nH]cn1 48.11893 |
| 5373 CN=C1NC=NC=N1 C[N]C1=NC=NCN1 CN=c1ncnc[nH]1 2.742095 |
| 5374 CN=C1OC=CC=C1 C[N]C1=CCC=CO1 CN=c1cccco1 7.507562 |
| 5418 N=C1NC=CN1C=O [NH][C@@H]1NC=CN1C=O N=c1[nH]ccn1C=O 1.991999 |
| 5419 N=C1OC=CN1C=O [NH][C@@H]1OC=CN1C=O N=c1occn1C=O 2.000812 |
| 5557 [NH3+]CC1=C([O-])C=CO1 C=C1OC=CC1=O.N [NH3]Cc1occc1[O] 35.49056 |
| 5598 [NH3+]CC1=C([O-])OC=C1 NCc1ccoc1O [NH3]C[C]1C=COC1=O 8.191265 |
| 5599 [NH3+]CC1=C([O-])OC=N1 O=C1OC=NC1=C.N [NH3]C[C]1N=COC1=O 25.20800 |
| 5631 [NH3+]CC1=COC=C1[O-] NCc1cocc1O [NH3]Cc1cocc1[O] 7.967447 |
| 5642 CCN1C=COC1=N CCN1C=CO[C@H]1[NH] CCn1ccoc1=N 1.687344 |
| 5730 N=C1OC=C2CCN12 [NH][C@@H]1OC[C@@H]2N1CC2 N=C1O[CH][C]2N1CC2 7.304731 |
| 6006 CC([NH3+])(C#C)C([O-])=O C[C@](C(=O)O)(C#C)N C[C@](C(=O)[O])(C#C)[NH3] 14.56729 |
| 6009 CC(O)(C#N)C(N)=N C[C@](C(=N)N)(C#N)O C[C@](C(=[NH2])[NH])(C#N)O 6.804084 |
| 6035 CC(N)(C[NH3+])C([O-])=O C[C@](C(=O)O)(CN)N C[C@](C(=O)[O])(C[NH3])N 15.13502 |
| 6036 CC([NH3+])(CO)C([O-])=O OC[C@](C(=O)O)(N)C OC[C@](C(=O)[O])([NH3])C 14.40019 |
| 6037 CC(O)(C[NH3+])C([O-])=O C[C@](C(=O)O)(CN)O C[C@](C(=O)[O])(C[NH3])O 15.81947 |
| 6041 CCC(C)([NH3+])C([O-])=O C[C@](C(=O)O)(CC)N C[C@](C(=O)[O])(CC)[NH3] 14.61999 |
| 6044 C[NH2+]C(C)(C)C([O-])=O CNC(C(=O)O)(C)C C[NH2]C(C(=O)[O])(C)C 15.22085 |
| 6061 CC(N)=[NH+]CC([O-])=O OC(=O)CN=C(N)C CC(=[NH2])NCC(=O)[O] 6.511813 |
| 6062 NC(N)=[NH+]CC([O-])=O OC(=O)CN=C(N)N NC(=[NH2])NCC(=O)[O] 8.781085 |
| 6063 CC(=[NH2+])NCC([O-])=O OC(=O)CN=C(N)C CC(=[NH2])NCC(=O)[O] 8.905279 |
| 6073 NC(=[NH2+])CCC([O-])=O NC(=N)CCC(=O)O NC(=[NH2])CCC(=O)[O] 17.68927 |
| 6074 NC(=[NH2+])NCC([O-])=O OC(=O)CN=C(N)N NC(=[NH2])NCC(=O)[O] 9.173588 |
| 6081 CC([NH3+])C#CC([O-])=O C[C@H](C#CC(=O)O)N C[C@H](C#CC(=O)[O])[NH3] 10.95945 |
| 6093 CC(C)[NH2+]CC([O-])=O CC(NCC(=O)O)C CC([NH2]CC(=O)[O])C 10.75029 |
| 6096 CC([NH3+])CCC([O-])=O C[C@H](CCC(=O)O)N C[C@H](CCC(=O)[O])[NH3] 16.50713 |
| 6103 C[NH+](C)CCC([O-])=O CN(CCC(=O)O)C C[NH](CCC(=O)[O])C 16.44283 |
| 6245 NC(=N)NC(=O)C#C NC(=N)NC(=O)C#C [NH]C(=[NH2])NC(=O)C#C 11.34422 |
| 6253 NC(=N)NC(=O)C=O NC(=N)NC(=O)C=O [NH]C(=[NH2])NC(=O)C=O 8.997913 |
| 6314 [NH3+]C(CC([O-])=O)C#C N[C@H](C#C)CC(=O)O [NH3][C@H](C#C)CC(=O)[O] 7.406751 |
| 6324 CN(CC([O-])=O)C=[NH2+] CN1CC(=O)O[C@H]1N CN(C=[NH2])CC(=O)[O] 23.13316 |
| 6330 C[NH+]=C(N)CC([O-])=O CNC(=[NH2])[CH2].O=C=O CNC(=[NH2])CC(=O)[O] 21.36736 |
| 6344 CCC(=O)NC(N)=N CCC(=O)NC(=N)N CCC(=O)NC(=[NH2])[NH] 11.72798 |
| 6346 CNC(=[NH2+])CC([O-])=O CNC(=[NH2])[CH2].O=C=O CNC(=[NH2])CC(=O)[O] 32.18605 |
| 6358 COC(=O)NC(N)=N COC(=O)NC(=N)N COC(=O)NC(=[NH2])[NH] 21.71021 |
| 6360 NC(=N)NC(=O)CO NC(=N)NC(=O)CO [NH]C(=[NH2])NC(=O)CO 12.48623 |
| 6385 CC(C[NH3+])CC([O-])=O C[C@@H](CN)CC(=O)O C[C@@H](C[NH3])CC(=O)[O] 22.62574 |
| 6398 CCC([NH3+])CC([O-])=O CC[C@H](CC(=O)O)N CC[C@H](CC(=O)[O])[NH3] 8.232232 |
| 6401 CC[NH+](C)CC([O-])=O CN(CC)CC(=O)O C[NH](CC)CC(=O)[O] 11.56161 |
| 6402 C[NH2+]C(C)CC([O-])=O C[C@H](NC)CC(=O)O C[C@H]([NH2]C)CC(=O)[O] 7.625856 |
| 6406 [NH3+]C(CO)CC([O-])=O OC[C@@H](CC(=O)O)N OC[C@@H](CC(=O)[O])[NH3] 8.050372 |
| 6407 NCC([NH3+])CC([O-])=O N[C@H](CN)CC(=O)O [NH3][C@H](CN)CC(=O)[O] 8.640539 |
| 6408 [NH3+]CC(O)CC([O-])=O NC[C@H](CC(=O)O)O [NH3]C[C@H](CC(=O)[O])O 46.86399 |
| 6493 CC1(CC([O-])=O)C[NH2+]1 C[C@@]1(CC(=O)O)CN1 C[C@@]1(CC(=O)[O])C[NH2]1 11.85458 |
| 6497 [NH3+]C1(CC([O-])=O)CC1 OC(=O)CC1(N)CC1 [O]C(=O)CC1([NH3])CC1 9.444906 |
| 6665 [O-]C(=O)C[NH2+]CC#C C#CCNCC(=O)O C#CC[NH2]CC(=O)[O] 9.267239 |
| 6684 [O-]C(=O)C[NH2+]CC=O O=CCNCC(=O)O O=CC[NH2]CC(=O)[O] 9.841095 |
| 6723 C[NH+]=CNCC([O-])=O CNC=NCC(=O)O CN[CH]NCC(=O)[O] 6.647155 |
| 6726 NC=[NH+]CCC([O-])=O N[C]NCCC(=O)O [O]C(=O)CCNC=[NH2] 27.07776 |
| 6733 [NH3+]CC#CCC([O-])=O [CH2]C#C[CH2].O=C=O.N [NH3]CC#CCC(=O)[O] 25.72257 |
| 6742 CNC=[NH+]CC([O-])=O CNC=NCC(=O)O CN[CH]NCC(=O)[O] 6.561465 |
| 6751 C[NH2+]CC#CC([O-])=O CNCC#CC(=O)O C[NH2]CC#CC(=O)[O] 11.36931 |
| 6755 [NH3+]CCC#CC([O-])=O NCCC#CC(=O)O [NH3]CCC#CC(=O)[O] 16.50533 |
| 6773 CCC[NH2+]CC([O-])=O CCCNCC(=O)O CCC[NH2]CC(=O)[O] 10.01249 |
| 6776 CC[NH2+]CCC([O-])=O CCNCCC(=O)O CC[NH2]CCC(=O)[O] 16.27072 |
| 6779 C[NH2+]CCCC([O-])=O CNCCCC(=O)O C[NH2]CCCC(=O)[O] 27.59901 |
| 6790 [NH3+]CCCCC([O-])=O NCCCCC(=O)O [NH3]CCCCC(=O)[O] 42.92208 |
| 6791 NCC[NH2+]CC([O-])=O NCCNCC(=O)O NCC[NH2]CC(=O)[O] 10.89613 |
| 6792 [NH3+]CCOCC([O-])=O NCCOCC(=O)O [NH3]CCOCC(=O)[O] 22.68301 |
| 6793 OCC[NH2+]CC([O-])=O OCCNCC(=O)O OCC[NH2]CC(=O)[O] 10.15780 |
| 7120 C[NH2+]CC(=O)[CH-]C=O CNCC(=CC=O)O C[NH2]CC(=O)[CH]C=O 7.503735 |
| 7207 CC#CC(=O)C(N)=N CC#CC(=O)C(=N)N CC#CC(=O)C(=[NH2])[NH] 1.946090 |
| 7215 CC#CC([NH3+])C([O-])=O CC#C[C@H](C(=O)O)N CC#C[C@H](C(=O)[O])[NH3] 14.37562 |
| 7224 NC(=N)C(=O)CC#C NC(=N)C(=O)CC#C [NH]C(=[NH2])C(=O)CC#C 25.58119 |
| 7225 NC(=N)C(=O)CC#N NC(=N)C(=O)CC#N [NH]C(=[NH2])C(=O)CC#N 9.368969 |
| 7234 NC(=N)C(=N)OC=O [NH][C](C(=N)N)OC=O [NH]C(=[NH2])C(=N)OC=O 8.459016 |
| 7235 NC(=N)C(=O)CC=O NC(=N)C(=O)CC=O [NH]C(=[NH2])C(=O)CC=O 5.221142 |
| 7236 NC(=N)C(=O)NC=N N=CNC(=O)C(=N)N N=CNC(=O)C(=[NH2])[NH] 52.66031 |
| 7237 NC(=N)C(=O)NC=O NC(=N)C(=O)NC=O [NH]C(=[NH2])C(=O)NC=O 5.850399 |
| 7238 NC(=N)C(=O)OC=N [NH][CH]OC(=O)C(=N)N N=COC(=O)C(=[NH2])[NH] 11.64041 |
| 7245 [O-]C(=O)C(=N)NC=[NH2+] [NH]C(=[N]=CN)C(=O)O [O]C(=O)C(=N)NC=[NH2] 15.41694 |
| 7301 [NH3+]C(CC#C)C([O-])=O N[C@H](C(=O)O)CC#C [NH3][C@H](C(=O)[O])CC#C 14.01920 |
| 7306 CC(NC=[NH2+])C([O-])=O C[C@H](C(=O)O)N=CN C[C@H](C(=O)[O])NC=[NH2] 6.811508 |
| 7316 CC([NH+]=CN)C([O-])=O C[C@H](C(=O)O)N=CN C[C@H](C(=O)[O])NC=[NH2] 7.881291 |
| 7323 CCCC(=O)C(N)=N CCCC(=O)C(=N)N CCCC(=O)C(=[NH2])[NH] 2.441828 |
| 7328 CCNC(=O)C(N)=N CCNC(=O)C(=N)N CCNC(=O)C(=[NH2])[NH] 3.632590 |
| 7333 CCOC(=O)C(N)=N CCOC(=O)C(=N)N CCOC(=O)C(=[NH2])[NH] 2.345377 |
| 7337 COCC(=O)C(N)=N COCC(=O)C(=N)N COCC(=O)C(=[NH2])[NH] 47.70925 |
| 7339 NC(=N)C(=O)CCO NC(=N)C(=O)CCO [NH]C(=[NH2])C(=O)CCO 10.00011 |
| 7360 CC(CC[NH3+])C([O-])=O C[C@H](C(=O)O)CCN C[C@H](C(=O)[O])CC[NH3] 21.38018 |
| 7365 CCCC([NH3+])C([O-])=O CCC[C@H](C(=O)O)N CCC[C@H](C(=O)[O])[NH3] 13.42488 |
| 7370 CC[NH2+]C(C)C([O-])=O C[C@@H](C(=O)O)NCC C[C@@H](C(=O)[O])[NH2]CC 10.23379 |
| 7376 C[NH2+]CC(N)C([O-])=O NC=C.O=C=O.NC C[NH2]C[C@H](C(=O)[O])N 56.58602 |
| 7377 C[NH2+]CC(O)C([O-])=O CNC[C@H](C(=O)O)O C[NH2]C[C@H](C(=O)[O])O 15.62834 |
| 7380 COCC([NH3+])C([O-])=O COC[C@H](C(=O)O)N COC[C@H](C(=O)[O])[NH3] 53.94172 |
| 7384 [NH3+]C(CCO)C([O-])=O OCC[C@@H](C(=O)O)N OCC[C@@H](C(=O)[O])[NH3] 12.73587 |
| 7385 [NH3+]CCC(O)C([O-])=O NCC[C@H](C(=O)O)O [NH3]CC[C@H](C(=O)[O])O 42.79106 |
| 7401 CC(=O)C(=O)C(N)=N NC(=N)C(=O)C(=O)C [NH]C(=[NH2])C(=O)C(=O)C 6.389033 |
| 7403 NC(=N)C(=O)C(N)=N O=C(C(=N)N)C(=N)N O=C(C(=[NH2])[NH])C(=[NH2])[NH] 44.15597 |
| 7404 NC(=N)C(=O)C(N)=O O=C(C(=O)N)C(=N)N O=C(C(=O)N)C(=[NH2])[NH] 41.45398 |
| 7410 CC(C(N)=[NH2+])C([O-])=O C[CH]C(=[NH2])N.O=C=O NC(=[NH2])[C@@H](C(=O)[O])C 22.46114 |
| 7417 NC(=[NH2+])C(O)C([O-])=O O[CH]C(=[NH2])N.O=C=O NC(=[NH2])[C@H](C(=O)[O])O 38.71269 |
| 7419 NC(C(N)=[NH2+])C([O-])=O N[CH]C(=[NH2])N.O=C=O NC(=[NH2])[C@@H](C(=O)[O])N 34.09174 |
| 7421 NC(=O)C([NH3+])C([O-])=O N[C@@H](C(=O)O)C(=O)N [NH3][C@@H](C(=O)[O])C(=O)N 28.91025 |
| 7423 CC(C)C(=O)C(N)=N CC(C(=O)C(=N)N)C CC(C(=O)C(=[NH2])[NH])C 8.970072 |
| 7426 CC(O)C(=O)C(N)=N C[C@H](C(=O)C(=N)N)O C[C@H](C(=O)C(=[NH2])[NH])O 8.892047 |
| 7431 CN(C)C(=O)C(N)=N CN(C(=O)C(=N)N)C CN(C(=O)C(=[NH2])[NH])C 10.56415 |
| 7441 CC(C)C([NH3+])C([O-])=O N[C@@H](C(=O)O)C(C)C [NH3][C@@H](C(=O)[O])C(C)C 14.26927 |
| 7446 CC([NH+](C)C)C([O-])=O C[C@H](C(=O)O)N(C)C C[C@H](C(=O)[O])[NH](C)C 33.47024 |
| 7447 CC([NH3+])C(C)C([O-])=O C[C@@H](C(=O)O)[C@H](N)C C[C@@H](C(=O)[O])[C@H]([NH3])C 7.861273 |
| 7448 CC([NH3+])C(N)C([O-])=O C[C@H]([C@H](C(=O)O)N)N C[C@H]([C@H](C(=O)[O])N)[NH3] 16.03097 |
| 7449 CC([NH3+])C(O)C([O-])=O C[C@H]([C@H](C(=O)O)O)N C[C@H]([C@H](C(=O)[O])O)[NH3] 16.07161 |
| 7452 CC(O)C([NH3+])C([O-])=O C[C@H]([C@H](C(=O)O)N)O C[C@H]([C@H](C(=O)[O])[NH3])O 8.164963 |
| 7566 CC1(CC[NH2+]1)C([O-])=O C[C@]1(CCN1)C(=O)O C[C@]1(CC[NH2]1)C(=O)[O] 14.36613 |
| 7568 CC1(C[NH2+]C1)C([O-])=O OC(=O)C1(C)CNC1 [O]C(=O)C1(C)C[NH2]C1 12.92989 |
| 7573 [NH3+]C1(CCC1)C([O-])=O OC(=O)C1(N)CCC1 [O]C(=O)C1([NH3])CCC1 9.359008 |
| 7574 NC1(C[NH2+]C1)C([O-])=O OC(=O)C1(N)CNC1 [O]C(=O)C1(N)C[NH2]C1 17.55006 |
| 7575 [NH3+]C1(COC1)C([O-])=O OC(=O)C1(N)COC1 [O]C(=O)C1([NH3])COC1 7.868624 |
| 7576 OC1(C[NH2+]C1)C([O-])=O OC(=O)C1(O)CNC1 [O]C(=O)C1(O)C[NH2]C1 10.42477 |
| 7606 CC1CC1([NH3+])C([O-])=O C[C@H]1C[C@]1(N)C(=O)O C[C@H]1C[C@]1([NH3])C(=O)[O] 7.501890 |
| 7616 [NH3+]C1(CC1O)C([O-])=O O[C@@H]1C[C@@]1(N)C(=O)O O[C@@H]1C[C@@]1([NH3])C(=O)[O] 11.05919 |
| 7617 NC1(CC1[NH3+])C([O-])=O N[C@]1(C[C@H]1N)C(=O)O N[C@]1(C[C@H]1[NH3])C(=O)[O] 8.847448 |
| 7618 [NH3+]C1CC1(O)C([O-])=O N[C@H]1C[C@]1(O)C(=O)O [NH3][C@H]1C[C@]1(O)C(=O)[O] 41.65231 |
| 7629 [O-]C(=O)C1CC(=[NH2+])N1 N[C]1C[C@@H]([N]1)C(=O)O N[C]1C[C@@H](N1)C(=O)[O] 12.39567 |
| 7649 CC1CC([NH2+]1)C([O-])=O C[C@H]1C[C@@H](N1)C(=O)O C[C@H]1C[C@@H]([NH2]1)C(=O)[O] 6.581979 |
| 7858 CC1[NH2+]C1CC([O-])=O C[C@H]1N[C@H]1CC(=O)O C[C@H]1[NH2][C@H]1CC(=O)[O] 38.31183 |
| 7866 [NH3+]C1CC1CC([O-])=O N[C@H]1C[C@H]1CC(=O)O [NH3][C@H]1C[C@H]1CC(=O)[O] 48.10344 |
| 8233 [O-]C(=O)CC1CC[NH2+]1 OC(=O)C[C@H]1CCN1 [O]C(=O)C[C@H]1CC[NH2]1 8.169800 |
| 8234 [O-]C(=O)CC1C[NH2+]C1 NC[C@@H]1COC(=O)C1 [O]C(=O)CC1C[NH2]C1 30.53966 |
| 8235 [O-]C(=O)C[NH+]1CCC1 OC(=O)CN1CCC1 [O]C(=O)C[NH]1CCC1 6.990449 |
| 9196 [NH3+]CC(=O)[N-]CC#N NCC(=NCC#N)O [NH3]CC(=O)[N]CC#N 14.15109 |
| 9320 [NH3+]CC[N-]C(=O)C#N NCCN=C(C#N)O [NH3]CC[N]C(=O)C#N 19.18818 |
| 10144 [NH3+]CC[C-](C#N)C#N NCCC(C#N)C#N [NH3]CC[C](C#N)C#N 33.66077 |
| 10249 NC(=N)N(C=N)C=O N=CN(C(=N)N)C=O N=CN(C(=[NH2])[NH])C=O 35.60130 |
| 10250 NC(=N)N(C=O)C=O O=CN(C(=N)N)C=O O=CN(C(=[NH2])[NH])C=O 33.93911 |
| 10283 C[NH2+]C(C#C)C([O-])=O CN[C@H](C(=O)O)C#C C[NH2][C@H](C(=O)[O])C#C 36.40146 |
| 10289 COC(C#N)C(N)=N CO[C@H](C(=N)N)C#N CO[C@H](C(=[NH2])[NH])C#N 2.057960 |
| 10293 [NH3+]CC(C#C)C([O-])=O NC[C@H](C(=O)O)C#C [NH3]C[C@H](C(=O)[O])C#C 16.47387 |
| 10295 [NH3+]CC(C#N)C([O-])=O C=CC#N.O=C=O.N [NH3]C[C@H](C(=O)[O])C#N 43.11273 |
| 10322 CCN(C=O)C(N)=N CCN(C(=N)N)C=O CCN(C(=[NH2])[NH])C=O 8.775547 |
| 10340 CCC(C[NH3+])C([O-])=O CC[C@H](C(=O)O)CN CC[C@H](C(=O)[O])C[NH3] 13.89717 |
| 10343 CCC([NH2+]C)C([O-])=O CC[C@H](C(=O)O)NC CC[C@H](C(=O)[O])[NH2]C 13.01527 |
| 10348 C[NH2+]C(CO)C([O-])=O CN[C@H](C(=O)O)CO C[NH2][C@H](C(=O)[O])CO 14.32930 |
| 10353 [NH3+]CC(CO)C([O-])=O NC[C@H](C(=O)O)CO [NH3]C[C@H](C(=O)[O])CO 19.56058 |
| 10668 NC(=N)C1(CO1)C#N NC(=N)[C@]1(CO1)C#N [NH]C(=[NH2])[C@]1(CO1)C#N 5.666062 |
| 10712 C[NH2+]C1(CC1)C([O-])=O CNC1(CC1)C(=O)O C[NH2]C1(CC1)C(=O)[O] 16.16510 |
| 10718 [NH3+]CC1(CC1)C([O-])=O NCC1(CC1)C(=O)O [NH3]CC1(CC1)C(=O)[O] 13.62590 |
| 10719 [NH3+]CC1(CN1)C([O-])=O NC[C@]1(CN1)C(=O)O [NH3]C[C@]1(CN1)C(=O)[O] 12.79220 |
| 10720 [NH3+]CC1(CO1)C([O-])=O NC[C@]1(CO1)C(=O)O [NH3]C[C@]1(CO1)C(=O)[O] 14.26039 |
| 11346 [NH3+]CC1=CC(=O)O[CH-]1 NCC1=COC(=O)C1 [NH3]CC1=COC(=O)[CH]1 7.626499 |
| 11388 [NH3+]C[C-]1OC(=O)C=C1 C=C1C=CC(=O)O1.N [NH3]CC1=C[CH]C(=O)O1 27.59522 |
| 11608 [O-]C(=O)CCC1C[NH2+]1 OC(=O)CC[C@H]1CN1 [O]C(=O)CC[C@H]1C[NH2]1 17.95894 |
| 11609 [O-]C(=O)C[NH2+]C1CC1 OC(=O)CNC1CC1 [O]C(=O)C[NH2]C1CC1 38.74313 |
| 12916 OC12C[NH2+]C1[C-]2C=O NC[C@@]1(O)C=C1C=O [O]C=C1[C@H]2[C@]1(O)C[NH2]2 41.43630 |
| 13472 NC(=N)N1CCC1=O NC(=N)N1CCC1=O [NH]C(=[NH2])N1CCC1=O 2.109570 |
| 13481 [O-]C(=O)C1CNC1=[NH2+] N[C]1[CH]CN1.O=C=O N[C]1NC[C@@H]1C(=O)[O] 19.72847 |
| 13515 CC1C[NH2+]C1C([O-])=O C[C@H]1CN[C@H]1C(=O)O C[C@H]1C[NH2][C@H]1C(=O)[O] 12.69624 |
| 13518 CC1[NH2+]CC1C([O-])=O C[C@H]1NC[C@H]1C(=O)O C[C@H]1[NH2]C[C@H]1C(=O)[O] 14.17303 |
| 13523 C[NH+]1CCC1C([O-])=O CN1CC[C@H]1C(=O)O C[NH]1CC[C@H]1C(=O)[O] 7.714328 |
| 13527 [NH3+]C1CCC1C([O-])=O N[C@H]1CC[C@H]1C(=O)O [NH3][C@H]1CC[C@H]1C(=O)[O] 14.50756 |
| 13528 NC1C[NH2+]C1C([O-])=O N[C@H]1CN[C@H]1C(=O)O N[C@H]1C[NH2][C@H]1C(=O)[O] 8.271112 |
| 13529 [NH3+]C1COC1C([O-])=O N[C@H]1CO[C@H]1C(=O)O [NH3][C@H]1CO[C@H]1C(=O)[O] 9.157536 |
| 13530 OC1C[NH2+]C1C([O-])=O O[C@H]1CN[C@H]1C(=O)O O[C@H]1C[NH2][C@H]1C(=O)[O] 13.07095 |
| 13572 CC1CN1C(=N)C#N C[C@H]1CN1[C](C#N)[NH] C[C@H]1CN1C(=N)C#N 5.692722 |
| 13584 CC1CN1C(=N)C=O C[C@H]1CN1[C](C=O)[NH] C[C@H]1CN1C(=N)C=O 9.034139 |
| 13759 [O-]C(=O)C1CN1C=[NH2+] O=C1O[C@@H](N2[C@@H]1C2)N N[CH]N1C[C@@H]1C(=O)[O] 37.73520 |
| 13798 C[NH2+]C1CC1C([O-])=O CN[C@H]1C[C@H]1C(=O)O C[NH2][C@H]1C[C@H]1C(=O)[O] 11.44528 |
| 13805 [NH3+]CC1CC1C([O-])=O [NH3][CH][C@H]1C[C@H]1C(=O)O [NH3]C[C@H]1C[C@H]1C(=O)[O] 14.50575 |
| 13806 [NH3+]CC1NC1C([O-])=O NC[C@H]1N[C@H]1C(=O)O [NH3]C[C@H]1N[C@H]1C(=O)[O] 24.78505 |
| 13807 [NH3+]CC1OC1C([O-])=O NC[C@H]1O[C@H]1C(=O)O [NH3]C[C@H]1O[C@H]1C(=O)[O] 17.53735 |
| 13840 [O-]C(=O)C1C[NH+]=CN1 OC(=O)[C@H]1CN[CH][N]1 [O]C(=O)[C@H]1CN[CH]N1 14.61775 |
| 13850 [O-]C(=O)C1CNC=[NH+]1 OC(=O)[C@H]1CN[CH][N]1 [O]C(=O)[C@H]1CN[CH]N1 14.56711 |
| 13851 [O-]C(=O)C1[NH2+]CC=C1 OC(=O)[C@H]1NCC=C1 [O]C(=O)[C@H]1[NH2]CC=C1 7.052936 |
| 13858 NC(=N)C1OCCO1 NC(=N)C1OCCO1 [NH]C(=[NH2])C1OCCO1 9.116365 |
| 13865 [O-]C(=O)C1CCC[NH2+]1 OC(=O)[C@H]1CCCN1 [O]C(=O)[C@H]1CCC[NH2]1 21.82049 |
| 13866 [O-]C(=O)C1CC[NH2+]C1 OC(=O)[C@@H]1CNCC1 [O]C(=O)[C@@H]1C[NH2]CC1 15.24636 |
| 13906 CC1C([NH3+])C1C([O-])=O OC(=O)[C@@H]1[C@@H]([C@@H]1C)N [O]C(=O)[C@@H]1[C@@H]([C@@H]1C)[NH3] 9.753000 |
| 13912 NC1C([NH3+])C1C([O-])=O N[C@@H]1[C@@H]([C@@H]1C(=O)O)N N[C@H]1[C@H]([C@H]1C(=O)[O])[NH3] 19.95110 |
| 13913 [NH3+]C1C(O)C1C([O-])=O OC(=O)[C@@H]1[C@@H]([C@@H]1N)O [O]C(=O)[C@@H]1[C@@H]([C@@H]1[NH3])O 12.23767 |
| 14120 [O-]C(=O)C12CC1C[NH2+]2 OC(=O)[C@@]12C[C@H]2CN1 [O]C(=O)[C@@]12C[C@H]2C[NH2]1 23.97378 |
| 17373 [O-]C(=O)C1[NH2+]C2CC12 OC(=O)[C@H]1N[C@@H]2[C@H]1C2 [O]C(=O)[C@H]1[NH2][C@@H]2[C@H]1C2 6.460271 |
| 17600 NC(=N)C(=O)C1CC1 O=C(C(=N)N)C1CC1 O=C(C(=[NH2])[NH])C1CC1 9.818017 |
| 17601 NC(=N)C(=O)C1CN1 NC(=N)C(=O)[C@H]1CN1 [NH]C(=[NH2])C(=O)[C@H]1CN1 8.856169 |
| 17602 NC(=N)C(=O)C1CO1 NC(=N)C(=O)[C@H]1CO1 [NH]C(=[NH2])C(=O)[C@H]1CO1 8.947804 |
| 17603 NC(=N)C(=O)N1CC1 O=C(C(=N)N)N1CC1 O=C(C(=[NH2])[NH])N1CC1 5.826132 |
| 17639 CC(C1C[NH2+]1)C([O-])=O C[C@H](C(=O)O)[C@H]1CN1 C[C@H](C(=O)[O])[C@H]1C[NH2]1 15.44616 |
| 17649 [NH3+]C(C1CC1)C([O-])=O N[C@H](C(=O)O)C1CC1 [NH3][C@H](C(=O)[O])C1CC1 8.618384 |
| 17650 [NH3+]C(C1CN1)C([O-])=O N[C@H](C(=O)O)[C@H]1CN1 [NH3][C@H](C(=O)[O])[C@H]1CN1 9.178514 |
| 17651 [NH3+]C(C1CO1)C([O-])=O N[C@H](C(=O)O)[C@H]1CO1 [NH3][C@H](C(=O)[O])[C@H]1CO1 49.87416 |
| 17838 [O-]C(=O)C1C2C[NH2+]C12 OC(=O)[C@@H]1[C@H]2[C@@H]1CN2 [O]C(=O)[C@@H]1[C@H]2[C@@H]1C[NH2]2 8.965005 |
| 20390 C1CC2=C(N1)ON=N2 [N][N][C]1CCNC1=O C1Cc2c(N1)onn2 55.35976 |
| 20398 C1CC2=C(O1)ON=N2 [N][N][C]1CCOC1=O C1Cc2c(O1)onn2 43.27259 |
| 20482 C1OC2=C(O1)N=NO2 [N][N][C]1OCOC1=O C1Oc2c(O1)nno2 45.42304 |
| 20490 C1OCC2=C1ON=N2 [N][N][C]1COCC1=O O1Cc2c(C1)nno2 56.12725 |
| 20560 CC([NH3+])C1=CN=N[N-]1 C[C@H](c1cnn[nH]1)N C[C@H](c1c[nH]nn1)[NH3] 7.524157 |
| 20562 CC([NH3+])C1=N[N-]N=N1 C[C@H](c1nnn[nH]1)N C[C@H](c1nnn[nH]1)[NH3] 20.03830 |
| 20642 CC1=CC(=O)N=NO1 [O][C][CH]C(=O)C.N#N Cc1cc(=O)nno1 51.10098 |
| 20652 CC1=CC=NNC1=N CC1=C([NH])NN=CC1 Cc1ccn[nH]c1=N 2.392798 |
| 20662 CC1=CN=NNC1=N CC1CNNNC1[NH] C[C@H]1C=N[N]NC1=N 2.644802 |
| 20679 CC1=CON=NC1=O [O][C][C](C=O)C.N#N Cc1connc1=O 40.16523 |
| 20680 CC1=NC(=N)C=NN1 C[C@H]1NN=CC(=N1)[NH] N=c1cn[nH]c(n1)C 38.64268 |
| 20682 CC1=NC(=N)N=NN1 CC1=N[C@H](N=NN1)[NH] CC1NNNC(N1)[NH] 28.58460 |
| 20683 CC1=NC(=N)N=NO1 [NH][C][N]C(=O)C.N#N C[C@@H]1ON=NC(=N1)[NH] 60.14249 |
| 20684 CC1=NC(=N)NN=C1 CC1CNNC(N1)[NH] [NH]C1=N[C@@H](C=NN1)C 2.615339 |
| 20692 CC1=NC(=O)N=NO1 O=C=NC(=O)C.N#N O=c1nnoc(n1)C 59.08497 |
| 20718 CC1=NNC(=N)N=C1 [NH]C1NCC(NN1)C CC1=NNC(=NC1)[NH] 2.601521 |
| 20740 CC1=NNC=NC1=N CC1=NNCN=C1[NH] N=c1nc[nH]nc1C 27.54162 |
| 20853 CCC1=NOC(=N)O1 CCC1=NO[C@@H](O1)[NH] CCc1noc(=N)o1 23.66659 |
| 20903 CCN1C=NOC1=N CCN1C=NO[C@@H]1[NH] CCn1cnoc1=N 5.807325 |
| 20915 CCN1N=COC1=N CCN1[C@@H]([NH])OC=N1 CCn1ncoc1=N 1.894295 |
| 20923 CCN1N=NNC1=N CCN1[C@@H]([NH])NN=N1 CCn1nn[nH]c1=N 2.158335 |
| 20925 CCN1N=NOC1=N CCN1[C@@H]([NH])ON=N1 CCn1nnoc1=N 51.70656 |
| 20983 CN1C(=N)NN=C1O CN1[C@H]([NH])NN=C1O Cn1c(O)n[nH]c1=N 2.840983 |
| 20984 CN1C(=N)ON=C1C CN1[C@@H]([NH])ON=C1C Cn1c(C)noc1=N 33.64644 |
| 20985 CN1C(=N)ON=C1N [NH][C@@H]1ON=C(N1C)N Cn1c(N)noc1=N 33.46771 |
| 20986 CN1C(=N)ON=C1O CN1[C@H]([NH])ON=C1O Cn1c(O)noc1=N 33.36042 |
| 21017 CN1C=NC(=N)C=N1 CN1CN=C(C=N1)[NH] Cn1cnc(=N)cn1 2.432300 |
| 21018 CN1C=NC(=N)N=N1 CN1C=N[C@@H](N=N1)[NH] CN1CNC(NN1)[NH] 3.120405 |
| 21036 CN1N=C(C)OC1=N CC1=NN([C@H](O1)[NH])C Cc1nn(c(=N)o1)C 2.334305 |
| 21047 CN1N=C(N)OC1=N NC1=NN([C@@H](O1)[NH])C Cn1nc(oc1=N)N 40.66584 |
| 21056 CN1N=C(O)NC1=N CN1[C@@H]([NH])NC(=N1)O Cn1nc([nH]c1=N)O 2.002673 |
| 21058 CN1N=C(O)OC1=N CN1[C@@H]([NH])OC(=N1)O Cn1nc(oc1=N)O 2.482487 |
| 21081 CN1N=CC=CC1=N CN1N=CCC=C1[NH] Cn1ncccc1=N 8.186404 |
| 21083 CN1N=CC=NC1=N [NH]C1NCCNN1C [NH]C1=NCC=NN1C 24.23958 |
| 21091 CN1N=NC(=N)N=N1 CN1N=N[C@H](N=N1)[NH] CN1NNC(NN1)[NH] 23.88384 |
| 21110 CN1N=NC=CC1=N CN1NNCCC1[NH] CN1[N]N=CCC1=N 8.317873 |
| 21114 CN1N=NN(C)C1=N [NH][C@@H]1N(C)N=NN1C N=c1n(C)nnn1C 10.88747 |
| 21119 CN=C1C=CON=N1 C[N][C][CH]C=O.N#N C[N]C1=N[N]OC=C1 57.76494 |
| 21120 CN=C1C=NNC=N1 C[N]C1=NCNN=C1 CN=c1cn[nH]cn1 2.650234 |
| 21127 CN=C1N=CON=N1 C[N][C][N]C=O.N#N C[N]C1=NCON=N1 48.61319 |
| 21133 CN=C1NN=CC=C1 C[N]C1=CCC=NN1 CN=c1cccn[nH]1 8.704180 |
| 21134 CN=C1NN=CC=N1 C[N]C1NCCNN1 C[N]C1=NCC=NN1 8.831757 |
| 21136 CN=C1NN=NC=C1 C[N]C1CCNNN1 CN=C1CC=N[N]N1 2.652352 |
| 21165 CNC1=C(N)ON=N1 CN[C](C(=O)N)[N][N] CNc1nnoc1N 49.60676 |
| 21216 CNC1=NOC(=N)N1 CNC1=NO[C@H](N1)[NH] CNc1noc(=N)[nH]1 41.72114 |
| 21217 CNC1=NOC(=N)O1 CNC1=NO[C@@H](O1)[NH] CNc1noc(=N)o1 41.10152 |
| 21282 COC1=NNC(=N)N1 COC1=NN[C@@H](N1)[NH] COc1n[nH]c(=N)[nH]1 1.870085 |
| 21294 COC1=NOC(=N)O1 COC1=NO[C@H](O1)[NH] COc1noc(=N)o1 25.23179 |
| 21364 N1C=CC2=C1ON=N2 [N][N]C1=C[CH]NC1=O c1cc2c([nH]1)onn2 55.00212 |
| 21400 N=C1NC(=N)N=NO1 [NH][C@@H]1O[N]N=C(N1)[NH] [NH]C1NNOC(=N)N1 2.801375 |
| 21401 N=C1NC(=NO1)C#C [NH][C@H]1NC(=NO1)C#C N=c1onc([nH]1)C#C 5.317770 |
| 21402 N=C1NC(=NO1)C#N [NH][C@H]1NC(=NO1)C#N N=c1onc([nH]1)C#N 5.222030 |
| 21409 N=C1NC(C=O)=NO1 [NH][C@@H]1NC(=NO1)C=O N=c1onc([nH]1)C=O 5.195241 |
| 21410 N=C1NC=NN1C=O [NH][C@H]1NC=NN1C=O N=c1[nH]cnn1C=O 7.729873 |
| 21415 N=C1NN=C(N1)C#N [NH][C@@H]1NC(=NN1)C#N N=c1[nH]c(n[nH]1)C#N 38.02347 |
| 21418 N=C1NN=CN1C=O [NH][C@@H]1NN=CN1C=O N=c1[nH]ncn1C=O 2.071618 |
| 21420 N=C1NN=NC(=N)N1 [NH][C@H]1N[N]N=C(N1)[NH] N=c1nn[nH]c(=N)[nH]1 40.72694 |
| 21423 N=C1NN=NN1C=O [NH][C@H]1NN=NN1C=O N=c1[nH]nnn1C=O 2.303723 |
| 21430 N=C1OC=NN1C=O [NH][C@H]1OC=NN1C=O N=c1ocnn1C=O 2.156405 |
| 21433 N=C1ON=C(O1)C#C [NH][C@@H]1OC(=NO1)C#C N=c1oc(no1)C#C 24.11720 |
| 21434 N=C1ON=C(O1)C#N [NH][C@@H]1OC(=NO1)C#N N=c1oc(no1)C#N 24.46895 |
| 21435 N=C1ON=C(O1)C=O [NH][C@H]1OC(=NO1)C=O N=c1oc(no1)C=O 23.80435 |
| 21436 N=C1ON=C2CCN12 [NH][C@@H]1ON=C2N1CC2 C1Cc2n1c(=N)on2 7.482838 |
| 21438 N=C1ON=CN1C=O [NH][C@H]1ON=CN1C=O N=c1oncn1C=O 5.749400 |
| 21442 N=C1ON=NN1C=O [NH][C@H]1ON=NN1C=O N=c1onnn1C=O 24.91990 |
| 21464 N=COC1=CN=NO1 [N][N][CH]C(=O)O[CH][NH] N=COc1cnno1 42.30491 |
| 21478 NC(=N)C1=CC=NO1 NC(=N)c1ccno1 [NH]C(=[NH2])c1ccno1 9.845151 |
| 21480 NC(=N)C1=CN=NO1 NC(=N)c1cnno1 [NH]C(=[NH2])c1cnno1 10.53438 |
| 21481 NC(=N)C1=CNN=N1 NC(=N)c1c[nH]nn1 [NH]C(=[NH2])c1c[nH]nn1 22.80346 |
| 21482 NC(=N)C1=CON=C1 NC(=N)c1conc1 [NH]C(=[NH2])c1conc1 4.664129 |
| 21483 NC(=N)C1=CON=N1 NC(=N)c1conn1 [NH]C(=[NH2])c1conn1 25.15596 |
| 21485 NC(=N)C1=NC=NO1 NC(=N)c1ncno1 [NH]C(=[NH2])c1ncno1 27.16532 |
| 21486 NC(=N)C1=NNC=N1 NC(=N)c1n[nH]cn1 [NH]C(=[NH2])c1n[nH]cn1 6.638570 |
| 21487 NC(=N)C1=NNN=C1 NC(=N)c1cn[nH]n1 [NH]C(=[NH2])c1cn[nH]n1 8.870067 |
| 21488 NC(=N)C1=NNN=N1 NC(=N)c1n[nH]nn1 [NH]C(=[NH2])c1n[nH]nn1 38.53434 |
| 21489 NC(=N)C1=NOC=C1 NC(=N)c1ccon1 [NH]C(=[NH2])c1ccon1 13.72955 |
| 21490 NC(=N)C1=NOC=N1 NC(=N)c1nocn1 [NH]C(=[NH2])c1nocn1 8.729951 |
| 21491 NC(=N)C1=NON=C1 NC(=N)c1cnon1 [NH]C(=[NH2])c1cnon1 13.44101 |
| 21492 NC(=N)C1=NON=N1 NC(=N)c1nonn1 [NH]C(=[NH2])c1nonn1 27.26931 |
| 21493 NC(=N)N1N=NN=N1 NC(=N)n1nnnn1 [NH]C(=[NH2])n1nnnn1 21.90249 |
| 21521 NC1=C(C=O)N=NO1 [N][N][C](C(=O)N)C=O Nc1onnc1C=O 30.22728 |
| 21534 NC1=C(N=NO1)C#C [N][N][C](C(=O)N)C#C Nc1onnc1C#C 29.37993 |
| 21535 NC1=C(N=NO1)C#N [N][N][C](C(=O)N)C#N Nc1onnc1C#N 29.68000 |
| 21555 NC1=CC(=N)N=NO1 [NH][C][CH]C(=O)N.N#N NC1=CC(=N[N]O1)[NH] 33.65088 |
| 21567 NC1=CC(=O)N=NO1 [O][C][CH]C(=O)N.N#N Nc1cc(=O)nno1 52.72749 |
| 21578 NC1=CC=NNC1=N [NH]C1=C(N)CC=NN1 Nc1ccn[nH]c1=N 2.621018 |
| 21588 NC1=CN=NNC1=N [NH]C1NNNCC1N N[C@H]1C=N[N]NC1=N 27.45707 |
| 21596 NC1=CNN=CC1=N NC1CNNCC1[NH] [NH]C1=C(N)CNN=C1 21.12940 |
| 21610 NC1=NC(=N)N=NN1 NC1=N[C@@H](N=NN1)[NH] N[C@@H]1NN=NC(=N1)[NH] 41.58004 |
| 21611 NC1=NC(=N)N=NO1 [NH][C][N]C(=O)N.N#N N[C@@H]1ON=NC(=N1)[NH] 57.26409 |
| 21620 NC1=NC(=O)N=NO1 O=C=NC(=O)N.N#N O=c1nnoc(n1)N 64.64762 |
| 21664 NC1=NNC=NC1=N NC1=NNCN=C1[NH] N=c1nc[nH]nc1N 36.22792 |
| 21716 [NH3+]CC1=C([O-])C=NN1 NCc1c(O)cn[nH]1 [NH3]Cc1c([O])cn[nH]1 9.358258 |
| 21717 [NH3+]CC1=C([O-])C=NO1 C=C1ON=CC1=O.N [NH3]Cc1oncc1[O] 37.58801 |
| 21718 [NH3+]CC1=C([O-])N=NO1 C=C1ON=NC1=O.N [NH3]C[C]1ON=NC1=O 23.97726 |
| 21719 [NH3+]CC1=C([O-])NN=N1 NCc1nn[nH]c1O [NH3]CC1NNNC1=O 40.01014 |
| 21720 [NH3+]CC1=C([O-])ON=C1 NCc1cnoc1O [NH3]C[C]1C=NOC1=O 7.924793 |
| 21721 [NH3+]CC1=C([O-])ON=N1 NCc1nnoc1O [NH3]Cc1n[nH]oc1=O 22.81718 |
| 21725 [NH3+]CC1=N[N-]C(=O)O1 C=C1N=NC(=O)O1.N [NH3]Cc1n[nH]c(=O)o1 22.45042 |
| 21726 [NH3+]CC1=N[N-]C(O)=N1 NCc1nnc([nH]1)O [NH3]Cc1nc(n[nH]1)O 25.34269 |
| 21727 [NH3+]CC1=NNC=C1[O-] NCc1n[nH]cc1O [NH3]Cc1n[nH]cc1[O] 14.66111 |
| 21728 [NH3+]CC1=NOC(=N)[N-]1 NC[C]1NOC(=N1)[NH] [NH3]Cc1noc(n1)[NH] 10.47063 |
| 21729 [NH3+]CC1=NOC([O-])=C1 NCc1cc(=O)o[nH]1 [NH3]CC1=NOC(=O)[CH]1 9.842179 |
| 21730 [NH3+]CC1=NOC=C1[O-] NCc1nocc1O [NH3]Cc1nocc1[O] 12.92297 |
| 21732 [NH3+]CC1=NON=C1[O-] NCc1nonc1O [NH3]Cc1no[nH]c1=O 10.57312 |
| 21741 O1C=CC2=C1ON=N2 [N][N]C1=C[CH]OC1=O c1cc2c(o1)onn2 43.20253 |
| 21748 O1C=NC2=C1ON=N2 [N][N][C]1N=COC1=O c1nc2c(o1)onn2 51.16153 |
| 21758 O1N=CC2=C1ON=N2 [N][N][C]1C=NOC1=O n1oc2c(c1)nno2 43.77740 |
| 21764 O1N=NC2=C1ON=N2 [N][N][C][N][N].O=C=O n1nc2c(o1)onn2 43.70246 |
| 21838 O=COC1=CN=NO1 [N][N][CH]C(=O)OC=O O=COc1cnno1 42.58737 |
| 21857 OC1=CC(=N)N=NO1 [NH][C][CH]C(=O)O.N#N OC1=CC(=N[N]O1)[NH] 33.76315 |
| 21859 OC1=CC(=O)N=NO1 [O][C][CH]C(=O)O.N#N Oc1cc(=O)nno1 37.34716 |
| 21860 OC1=CC=NNC1=N OC1=C([NH])NN=CC1 Oc1ccn[nH]c1=N 2.302851 |
| 21866 OC1=CNN=CC1=N OC1=C([NH])C=NNC1 N=c1cn[nH]cc1O 2.101657 |
| 21867 OC1=NC(=N)C=NN1 O[C@@H]1NN=CC(=N1)[NH] N=c1cn[nH]c(n1)O 27.80911 |
| 21869 OC1=NC(=N)N=NN1 OC1=N[C@@H](N=NN1)[NH] O[C@@H]1NN=NC(=N1)[NH] 28.81231 |
| 21870 OC1=NC(=N)N=NO1 [NH][C][N]C(=O)O.N#N O[C@@H]1ON=NC(=N1)[NH] 57.59950 |
| 21875 OC1=NC(=O)N=NO1 O=C=NC(=O)O.N#N O=c1nnoc(n1)O 59.52255 |
| 21898 OC1=NNC=CC1=N [NH]C1=CCNN=C1O Oc1n[nH]ccc1=N 9.721769 |
| 21938 OCC1=NOC(=N)O1 [NH][C@@H]1OC(=NO1)CO OCc1noc(=N)o1 24.12724 |
| 22090 NC(=[NH2+])CC(=N[O-])C#N NC(=N)C[C](C#N)N[O] NC(=[NH2])CC(=N[O])C#N 50.84914 |
| 22093 NC(=[NH2+])CC(C=O)=N[O-] NC(=N)C[C](C=O)N[O] NC(=[NH2])CC(=N[O])C=O 61.72860 |
| 22097 C[NH+](C)CC(C=O)=N[O-] [O]N[C](CN(C)C)C=O O=CC(=N[O])C[NH](C)C 33.38479 |
| 22111 NC(=[NH2+])CC(CO)=N[O-] OC[C]1CC(N1[O])(N)N OCC(=N[O])CC(=[NH2])N 52.14713 |
| 22229 C[NH2+]CC(=O)C(C)=N[O-] CC(=C(CNC)O)N=O CC(=N[O])C(=O)C[NH2]C 10.51623 |
| 22230 C[NH2+]CC(=N[O-])C(C)=O CNCC(=C(O)C)N=O C[NH2]CC(=N[O])C(=O)C 38.06509 |
| 22231 C[NH2+]CC(=N[O-])C(N)=O CNCC(=C(O)N)[N][O] C[NH2]CC(=N[O])C(=O)N 48.70924 |
| 22249 CC(=N[O-])C(O)C(N)=[NH2+] [O]N[C]([C@H](C(=N)N)O)C CC(=N[O])[C@H](C(=[NH2])N)O 45.55993 |
| 22265 CC(=N[O-])C1(O)C[NH2+]C1 [O]N[C](C1(O)CNC1)C [O]N=C(C1(O)C[NH2]C1)C 45.16977 |
| 22452 C[NH2+]C(C)C(C=O)=N[O-] CN[C@H]([C](C=O)N[O])C C[C@@H](C(=N[O])C=O)[NH2]C 32.76245 |
| 22465 [O-]N=C(CNC=[NH2+])C#N NC=NC[C](C#N)N[O] [O]N=C(C#N)CNC=[NH2] 7.013804 |
| 22469 [O-]N=C(CNC=[NH2+])C=O [O]N[C](CN=CN)C=O [NH2]=CNCC(=N[O])C=O 34.82589 |
| 22471 NC=[NH+]CC(=N[O-])C#N NC=NC[C](C#N)N[O] [O]N=C(C#N)CNC=[NH2] 7.094150 |
| 22472 NC=[NH+]CC(C=O)=N[O-] [O]N[C](CN=CN)C=O [NH2]=CNCC(=N[O])C=O 34.76708 |
| 22492 OCC(CNC=[NH2+])=N[O-] N[C@H]1NCC(=NO1)CO [NH2]=CNCC(=N[O])CO 56.97666 |
| 22498 CC[NH2+]CC(C=O)=N[O-] CCNC[C](C=O)N[O] CC[NH2]CC(=N[O])C=O 35.36573 |
| 22499 C[NH2+]CCC(C=O)=N[O-] CNCC[C](C=O)N[O] C[NH2]CCC(=N[O])C=O 38.52289 |
| 22543 C[NH2+]C(C#C)C(C)=N[O-] CC(=CC#C)[N][O].CN CC(=N[O])[C@H](C#C)[NH2]C 29.16287 |
| 22681 [O-]N=C(CC1C[NH2+]1)C=O [O]N[C](C=O)C[C@H]1CN1 [O]N=C(C=O)C[C@H]1C[NH2]1 34.04870 |
| 22971 [O-]N=C(C#N)C1CC[NH2+]1 NCCC=C(C#N)[N][O] [O]N=C(C#N)[C@H]1CC[NH2]1 51.54756 |
| 22972 [O-]N=C(C#N)C1C[NH2+]C1 [O]N[C](C1CNC1)C#N [O]N=C(C1C[NH2]C1)C#N 10.85446 |
| 22973 [O-]N=C(C=O)C1CC[NH2+]1 NCCC=C(N=O)C=O [O]N=C([C@H]1CC[NH2]1)C=O 33.71669 |
| 22979 OCC(=N[O-])C1CC[NH2+]1 NCCC=C(N=O)CO OCC(=N[O])[C@H]1CC[NH2]1 41.77114 |
| 23066 CC(=N[O-])C12C[NH+]1CC2 [O][N]C(=C1CNCC1)C [O]N=C([C@@]12CC[N@H]2C1)C 44.92742 |
| 23140 [O-]N=C(CC#C)C1C[NH2+]1 NCC=C(N=O)CC#C [O]N=C([C@H]1C[NH2]1)CC#C 27.72844 |
| 23149 C[NH2+]CC(=N[O-])C1CN1 CNC[C]([C@H]1CN1)N[O] C[NH2]CC(=N[O])[C@H]1CN1 15.95680 |
| 23152 COCC(=N[O-])C1C[NH2+]1 COCC(=CCN)N=O COCC(=N[O])[C@H]1C[NH2]1 42.24267 |
| 23615 [O-]N=C(C1C[NH2+]1)C1CO1 NCC=C([C@H]1CO1)[N][O] [O]N=C([C@H]1CO1)[C@H]1C[NH2]1 44.22025 |
| 23619 FC1=CC(=N)C=CO1 F[C@@H]1OC=CC(=C1)[NH] N=c1ccoc(c1)F 7.070194 |
| 23620 FC1=CC(=N)N=CN1 F[C@@H]1NC=NC(=C1)[NH] N=c1nc[nH]c(c1)F 1.745828 |
| 23621 FC1=CC(=N)N=CO1 F[C@@H]1OC=NC(=C1)[NH] N=c1ncoc(c1)F 2.782800 |
| 23625 FC1=NC(=N)C=CN1 FC1=NC(=CCN1)[NH] Fc1nc(=N)cc[nH]1 2.225743 |
| 23626 FC1=NC(=N)C=CO1 FC1=NC(=CCO1)[NH] Fc1nc(=N)cco1 2.744100 |
| 23627 FC1=NC(=N)N=CN1 FC1=NC(=NCN1)[NH] Fc1nc(=N)nc[nH]1 2.597569 |
| 23628 FC1=NC(=N)N=CO1 [NH][C@H]1N=C(F)OC=N1 Fc1nc(=N)nco1 3.040671 |
| 23631 FC1=CC(=N)NC=N1 [NH]C1=C[C@H](N=CN1)F Fc1nc[nH]c(=N)c1 2.183327 |
| 23632 FC1=CC(=N)OC=C1 [NH]C1=CC(=CCO1)F Fc1ccoc(=N)c1 2.457057 |
| 23633 FC1=CC(=N)OC=N1 [NH]C1=C[C@@H](N=CO1)F Fc1ncoc(=N)c1 2.562364 |
| 23639 FC1=NC(=N)NC=N1 [NH]C1=NC(=NCN1)F [NH]C1=N[C@@H](N=CN1)F 2.613165 |
| 23641 FC1=NC(=N)OC=N1 [NH]C1=NC(=NCO1)F [NH]C1=N[C@@H](N=CO1)F 3.239494 |
| 23698 FC1=NC=NC(=N)N1 [NH]C1=NCN=C(N1)F [NH]C1=NC=N[C@@H](N1)F 2.527532 |
| 23699 FC1=NC=NC(=N)O1 [NH]C1=NCN=C(O1)F [NH]C1=NC=N[C@@H](O1)F 4.202951 |
| 23700 FC1=NC=NC(=O)O1 O=C=[N]=C[N]C(=O)F Fc1ncnc(=O)o1 19.58880 |
| 23724 FC1=CNC(=N)C=N1 [NH]C1=CN=C(CN1)F Fc1c[nH]c(=N)cn1 1.759330 |
| 23725 FC1=CNC(=N)N=C1 FC1=CN=C(NC1)[NH] Fc1cnc(=N)[nH]c1 22.82871 |
| 23729 FC1=COC(=N)C=C1 FC1=COC(=CC1)[NH] Fc1ccc(=N)oc1 2.374410 |
| 23763 FC1=CC=CNC1=N [NH]C1=C(F)C=CCN1 FC1=C([NH])NC=CC1 2.302648 |
| 23771 FC1=NC=CNC1=N FC1=NC=CN[C@@H]1[NH] N=c1[nH]ccnc1F 7.548983 |
| 23775 FC1=CNC=CC1=N [NH]C1=CCNC=C1F N=c1cc[nH]cc1F 1.795741 |
| 23777 FC1=CNC=NC1=N FC1=CNCN=C1[NH] FC1=C([NH])N=CNC1 2.146291 |
| 23778 FC1=COC=CC1=N [NH]C1=CCOC=C1F N=c1ccocc1F 1.932589 |
| 23780 FC1=COC=NC1=N FC1=C([NH])N=COC1 Fc1cocnc1=N 26.67450 |
| 23790 FC1=CC(=N)C=NN1 [NH]C1=C[C@@H](F)NN=C1 Fc1cc(=N)cn[nH]1 2.160299 |
| 23793 FC1=CC(=N)N=NO1 [NH][C][CH]C(=O)F.N#N FC1=CC(=N[N]O1)[NH] 34.12514 |
| 23794 FC1=CC(=N)NN=C1 [NH]C1=C[C@H](C=NN1)F Fc1cc(=N)[nH]nc1 2.780931 |
| 23795 FC1=CC(=N)NN=N1 [NH]C1NNNC(C1)F N=C1N[N]N=C(C1)F 2.580004 |
| 23799 FC1=CC(=O)N=NO1 [O][C][CH]C(=O)F.N#N Fc1cc(=O)nno1 37.40446 |
| 23814 FC1=CNN=CC1=N FC1=C([NH])C=NNC1 N=c1cn[nH]cc1F 1.909402 |
| 23819 FC1=CON=NC1=O [O][C][C](C=O)F.N#N Fc1connc1=O 44.39162 |
| 23822 FC1=NC(=N)N=NO1 [NH][C][N]C(=O)F.N#N F[C@@H]1ON=NC(=N1)[NH] 58.27165 |
| 23823 FC1=NC(=N)NN=C1 FC1CNNC(N1)[NH] [NH]C1=N[C@@H](C=NN1)F 2.798266 |
| 23828 FC1=NC(=O)N=NO1 O=C=NC(=O)F.N#N O=c1nnoc(n1)F 59.89220 |
| 23833 FC1=NC=NNC1=N [NH][C@H]1NN=CN=C1F Fc1ncn[nH]c1=N 42.60558 |
| 23839 FC1=NNC(=N)C=C1 [NH]C1=CCC(=NN1)F Fc1ccc(=N)[nH]n1 2.579413 |
| 23841 FC1=NNC(=N)N=C1 FC1=NNC(=NC1)[NH] Fc1cnc(=N)[nH]n1 2.589879 |
| 24774 N=C1C=C2CCN2C=N1 [NH]C1=NCN2C(=C1)CC2 N=c1ncn2c(c1)CC2 2.396537 |
| 24775 N=C1C=CN2CCC2=N1 [NH]C1=CCN2C(=N1)CC2 C1CN2[C]1[N]C(=N)C=C2 8.533850 |
| 24776 N=C1N=CN2CCC2=N1 [NH][C@@H]1N=C2CCN2C=N1 C1CN2[C]1[N]C(=N)N=C2 43.34620 |
| 24781 N=C1C=CN=C2CCN12 [NH]C1=CCN=C2N1CC2 N=c1ccnc2n1CC2 8.510433 |
| 24782 N=C1N=CN=C2CCN12 [NH]C1=NCN=C2N1CC2 N=c1ncnc2n1CC2 3.065513 |
| 24788 N=C1C=C(NC=N1)C#C [NH]C1=NCNC(=C1)C#C N=c1cc(C#C)[nH]cn1 2.248502 |
| 24789 N=C1C=C(NC=N1)C#N [NH]C1=NCNC(=C1)C#N N=c1cc(C#N)[nH]cn1 32.01712 |
| 24790 N=C1C=C(OC=N1)C#C [NH]C1=C[C@@H](OC=N1)C#C N=c1cc(ocn1)C#C 2.152654 |
| 24791 N=C1C=C(OC=N1)C#N [NH]C1=C[C@@H](OC=N1)C#N N=c1cc(ocn1)C#N 2.194478 |
| 24792 N=C1C=CNC(=N1)C#C [NH]C1=N[C@@H](NC=C1)C#C N=c1cc[nH]c(n1)C#C 1.928484 |
| 24793 N=C1C=CNC(=N1)C#N [NH]C1=N[C@@H](NC=C1)C#N N=c1cc[nH]c(n1)C#N 2.005070 |
| 24796 N=C1C=COC(=N1)C#C [NH]C1=CCOC(=N1)C#C N=c1ccoc(n1)C#C 2.137426 |
| 24797 N=C1C=COC(=N1)C#N [NH]C1=CCOC(=N1)C#N N=c1ccoc(n1)C#N 2.174118 |
| 24800 N=C1N=COC(=N1)C#N [NH][C@@H]1N=C(OC=N1)C#N N=c1nc(ocn1)C#N 2.434118 |
| 24813 N=C1C=CNC=C1C#N N#CC1=CNCC=C1[NH] N#CC1=C([NH])C=CNC1 1.525220 |
| 24814 N=C1C=COC=C1C#C C#CC1=COCC=C1[NH] C#CC1=C([NH])C=COC1 1.607608 |
| 24815 N=C1C=COC=C1C#N N#CC1=COCC=C1[NH] N#CC1=C([NH])C=COC1 1.607204 |
| 24816 N=C1N=CNC=C1C#C C#CC1=CNCN=C1[NH] C#CC1=C([NH])N=CNC1 1.803989 |
| 24817 N=C1N=CNC=C1C#N N#CC1=CNCN=C1[NH] N#CC1=C([NH])N=CNC1 1.779132 |
| 24871 N=C1NC(=CC=N1)C#N N#C[C@@H]1C=CN=C(N1)[NH] N#Cc1ccnc(=N)[nH]1 2.290771 |
| 24874 N=C1NC(=NC=C1)C#C [NH]C1=CCN=C(N1)C#C N=c1ccnc([nH]1)C#C 2.030957 |
| 24875 N=C1NC(=NC=C1)C#N [NH]C1=CCN=C(N1)C#N N=c1ccnc([nH]1)C#N 2.119862 |
| 24877 N=C1NC(=NC=N1)C#N [NH]C1=NC=N[C@@H](N1)C#N N=c1ncnc([nH]1)C#N 41.84277 |
| 24878 N=C1OC(=CC=C1)C#C C#C[C@H]1C=CC=C(O1)[NH] [NH]C1=CCC=C(O1)C#C 2.320566 |
| 24879 N=C1OC(=CC=C1)C#N N#C[C@H]1C=CC=C(O1)[NH] [NH]C1=CCC=C(O1)C#N 2.365795 |
| 24887 N=C1OC(=NC=N1)C#N [NH]C1=NCN=C(O1)C#N [NH]C1=NC=N[C@H](O1)C#N 42.09705 |
| 24916 N=C1NC2=C(CC=C2)O1 [NH][C@@H]1OC2=C(N1)C=CC2 N=c1oc2c([nH]1)C=CC2 2.189888 |
| 24917 N=C1NC2=C(N1)C=CO2 [NH][C@H]1Nc2c(N1)cco2 N=c1[nH]c2c([nH]1)cco2 2.127318 |
| 24918 N=C1NC2=C(N1)N=CO2 [NH][C@H]1Nc2c(N1)nco2 N=c1[nH]c2c([nH]1)nco2 24.32808 |
| 24919 N=C1NC2=C(NC=C2)O1 [NH][C@@H]1Nc2c(O1)[nH]cc2 N=c1[nH]c2c(o1)[nH]cc2 2.546307 |
| 24920 N=C1NC2=C(NC=N2)O1 [NH][C@H]1Nc2c(O1)[nH]cn2 N=c1[nH]c2c(o1)[nH]cn2 44.33972 |
| 24921 N=C1NC2=C(O1)C=CC2 [NH][C@@H]1NC2=C(O1)C=CC2 N=c1oc2c([nH]1)CC=C2 2.061809 |
| 24922 N=C1NC2=C(O1)C=CN2 [NH][C@H]1Oc2c(N1)[nH]cc2 N=c1oc2c([nH]1)[nH]cc2 26.25734 |
| 24923 N=C1NC2=C(O1)C=CO2 [NH][C@@H]1Oc2c(N1)occ2 N=c1oc2c([nH]1)occ2 4.918498 |
| 24924 N=C1NC2=C(O1)N=CN2 [NH][C@@H]1Oc2c(N1)[nH]cn2 N=c1oc2c([nH]1)[nH]cn2 2.260208 |
| 24925 N=C1NC2=C(O1)N=CO2 [NH][C@@H]1Oc2c(N1)ocn2 N=c1oc2c([nH]1)ocn2 2.320992 |
| 24926 N=C1NC2=C(OC=C2)O1 [NH][C@H]1Nc2c(O1)occ2 N=c1oc2c([nH]1)cco2 3.000252 |
| 24927 N=C1NC2=C(OC=N2)O1 [NH][C@H]1Nc2c(O1)ocn2 N=c1oc2c([nH]1)nco2 3.141806 |
| 24928 N=C1OC2=C(O1)C=CC2 [NH][C@@H]1OC2=C(O1)CC=C2 N=c1oc2c(o1)CC=C2 2.194336 |
| 24929 N=C1OC2=C(O1)C=CN2 [NH][C@@H]1Oc2c(O1)cc[nH]2 N=c1oc2c(o1)cc[nH]2 2.521759 |
| 24930 N=C1OC2=C(O1)C=CO2 [NH][C@H]1Oc2c(O1)cco2 N=c1oc2c(o1)cco2 4.897933 |
| 24931 N=C1OC2=C(O1)N=CN2 [NH][C@H]1Oc2c(O1)nc[nH]2 N=c1oc2c(o1)nc[nH]2 43.69484 |
| 24932 N=C1OC2=C(O1)N=CO2 [NH][C@@H]1Oc2c(O1)nco2 N=c1oc2c(o1)nco2 3.109635 |
| 24970 N=C1NC2=C(CCC2)O1 [NH][C@H]1OC2=C(N1)CCC2 N=c1[nH]c2c(o1)CCC2 2.301065 |
| 24971 N=C1NC2=C(CCN2)O1 [NH][C@H]1NC2=C(O1)CCN2 N=c1oc2c([nH]1)NCC2 5.009420 |
| 24972 N=C1NC2=C(CCO2)O1 [NH][C@H]1OC2=C(N1)OCC2 N=c1oc2c([nH]1)OCC2 5.059004 |
| 24973 N=C1NC2=C(COC2)O1 [NH][C@H]1OC2=C(N1)COC2 N=c1[nH]c2c(o1)COC2 5.718055 |
| 24974 N=C1NC2=C(OCC2)O1 [NH][C@H]1NC2=C(O1)OCC2 N=c1oc2c([nH]1)CCO2 5.033065 |
| 24975 N=C1NC2=C(OCO2)O1 [NH][C@@H]1O[C@@H]2[C@H](N1)OCO2 N=c1[nH]c2c(o1)OCO2 2.970279 |
| 24976 N=C1OC2=C(CCC2)O1 [NH][C@@H]1OC2=C(O1)CCC2 N=c1oc2c(o1)CCC2 5.681246 |
| 24977 N=C1OC2=C(CNC2)O1 [NH][C@@H]1OC2=C(O1)CNC2 N=c1oc2c(o1)CNC2 11.22546 |
| 24978 N=C1OC2=C(COC2)O1 [NH][C@@H]1OC2=C(O1)COC2 N=c1oc2c(o1)COC2 5.768660 |
| 24979 N=C1OC2=C(NCC2)O1 [NH][C@@H]1OC2=C(O1)CCN2 N=c1oc2c(o1)CCN2 4.941792 |
| 24980 N=C1OC2=C(OCC2)O1 [NH][C@H]1OC2=C(O1)CCO2 N=c1oc2c(o1)CCO2 5.025912 |
| 24981 N=C1OC2=C(OCO2)O1 [NH][C@@H]1O[C@@H]2[C@H](O1)OCO2 N=c1oc2c(o1)OCO2 3.182721 |
| 25013 N=C1NC(=CO1)C1CC1 [NH][C@H]1OC=C(N1)C1CC1 N=c1occ([nH]1)C1CC1 4.405770 |
| 25014 N=C1NC(=CO1)C1CN1 [NH][C@H]1OC=C(N1)[C@H]1CN1 C1N[C@H]1c1coc(=N)[nH]1 55.44122 |
| 25015 N=C1NC(=CO1)C1CO1 [NH][C@H]1OC=C(N1)[C@H]1CO1 C1O[C@H]1c1coc(=N)[nH]1 1.968128 |
| 25016 N=C1NC(=CO1)N1CC1 [NH][C@@H]1OC=C(N1)N1CC1 N=c1occ([nH]1)N1CC1 7.148437 |
| 25017 N=C1NC=C(O1)C1CC1 [NH][C@H]1NC=C(O1)C1CC1 N=c1[nH]cc(o1)C1CC1 6.788816 |
| 25018 N=C1NC=C(O1)C1CN1 [NH][C@H]1NC=C(O1)[C@H]1CN1 C1N[C@H]1c1c[nH]c(=N)o1 7.556228 |
| 25019 N=C1NC=C(O1)C1CO1 [NH][C@H]1NC=C(O1)[C@H]1CO1 C1O[C@H]1c1c[nH]c(=N)o1 3.056408 |
| 25020 N=C1NC=C(O1)N1CC1 [NH][C@H]1NC=C(O1)N1CC1 N=c1[nH]cc(o1)N1CC1 11.72325 |
| 25021 N=C1OC=C(O1)C1CC1 [NH][C@H]1OC=C(O1)C1CC1 N=c1occ(o1)C1CC1 3.144101 |
| 25022 N=C1OC=C(O1)C1CN1 [NH][C@H]1OC=C(O1)[C@H]1CN1 C1N[C@H]1c1coc(=N)o1 54.82045 |
| 25023 N=C1OC=C(O1)C1CO1 [NH][C@H]1OC=C(O1)[C@H]1CO1 C1O[C@H]1c1coc(=N)o1 7.724421 |
| 25024 N=C1OC=C(O1)N1CC1 [NH][C@H]1OC=C(O1)N1CC1 N=c1occ(o1)N1CC1 8.919516 |
| 25059 N=C1NC(CC#C)=CO1 [NH][C@H]1NC(=CO1)CC#C C(c1coc(=N)[nH]1)C#C 2.608257 |
| 25060 N=C1NC(CC#N)=CO1 [NH][C@H]1NC(=CO1)CC#N C(c1coc(=N)[nH]1)C#N 2.356013 |
| 25061 N=C1NC=C(CC#C)O1 [NH][C@H]1NC=C(O1)CC#C C(c1c[nH]c(=N)o1)C#C 24.55840 |
| 25062 N=C1NC=C(CC#N)O1 [NH][C@@H]1NC=C(O1)CC#N C(c1c[nH]c(=N)o1)C#N 4.186750 |
| 25063 N=C1OC=C(CC#C)O1 [NH][C@H]1OC(=CO1)CC#C C(c1coc(=N)o1)C#C 24.55931 |
| 25064 N=C1OC=C(CC#N)O1 [NH][C@H]1OC(=CO1)CC#N C(c1coc(=N)o1)C#N 4.252169 |
| 25076 N=C1OC=C2C=CCN12 [NH][C@H]1OC=C2N1CC=C2 N=c1occ2n1CC=C2 7.828702 |
| 25079 N=C1OC=C2CC=CN12 [NH][C@H]1OC=C2N1C=CC2 C1C=Cn2c1coc2=N 7.895379 |
| 25082 N=C1OC=C2CCCN12 [NH][C@H]1OC=C2N1CCC2 N=c1occ2n1CCC2 4.848112 |
| 25083 N=C1OC=C2NCCN12 [NH][C@H]1OC=C2N1CCN2 C1CNc2n1c(=N)oc2 1.962699 |
| 25084 N=C1OC=C2OCCN12 [NH][C@@H]1OC=C2N1CCO2 C1COc2n1c(=N)oc2 2.015080 |
| 25131 N=C1NC=NC(=N1)C#N [NH]C1=NC(=NCN1)C#N [NH]C1=N[C@@H](N=CN1)C#N 42.06213 |
| 25155 N=C1OC=CN1C1CC1 [NH][C@@H]1OC=CN1C1CC1 N=c1occn1C1CC1 4.365759 |
| 25158 N=C1OC=CN1CC#C [NH][C@@H]1OC=CN1CC#C C(n1ccoc1=N)C#C 23.44606 |
| 25159 N=C1OC=CN1CC#N [NH][C@@H]1OC=CN1CC#N C(n1ccoc1=N)C#N 23.09320 |
| 25165 N=C1NC=NC=C1C#C C#CC1=C([NH])NC=NC1 N=c1c(cnc[nH]1)C#C 2.051405 |
| 25167 N=C1OC=CC=C1C#C C#CC1=C([NH])OC=CC1 N=c1occcc1C#C 2.373624 |
| 25168 N=C1OC=CC=C1C#N N#CC1=C([NH])OC=CC1 N=c1occcc1C#N 2.440883 |
| 25171 N=C1OC=NC=C1C#C C#CC1=C([NH])OC=NC1 N=c1ocncc1C#C 45.06936 |
| 25172 N=C1OC=NC=C1C#N N#CC1=C([NH])OC=NC1 N=c1ocncc1C#N 6.703094 |
| 25328 N=C1C=C(NC=N1)C=O [NH]C1=NCNC(=C1)C=O N=c1cc(C=O)[nH]cn1 8.764130 |
| 25329 N=C1C=C(OC=N1)C=O [NH]C1=C[C@H](OC=N1)C=O N=c1cc(C=O)ocn1 1.847101 |
| 25330 N=C1C=CNC(C=O)=N1 [NH]C1=N[C@H](NC=C1)C=O N=c1cc[nH]c(n1)C=O 2.219296 |
| 25331 N=C1C=COC(C=O)=N1 [NH]C1=CCOC(=N1)C=O N=c1ccoc(n1)C=O 8.576770 |
| 25332 N=C1N=COC(C=O)=N1 [NH]C1=N[C@@H](OC=N1)C=O N=c1nc(C=O)ocn1 10.57468 |
| 25338 N=C1NC=NC(C=O)=C1 [NH]C1=C[C@H](N=CN1)C=O N=c1cc(C=O)nc[nH]1 8.230711 |
| 25339 N=C1NC=NC(C=O)=N1 [NH]C1=NC(=NCN1)C=O [NH]C1=N[C@@H](N=CN1)C=O 2.401601 |
| 25342 N=C1OC=NC(C=O)=C1 [NH]C1=C[C@H](N=CO1)C=O N=c1cc(C=O)nco1 7.366676 |
| 25383 N=C1NC(C=O)=NC=C1 [NH]C1=CCN=C(N1)C=O N=c1ccnc([nH]1)C=O 26.29509 |
| 25384 N=C1NC(C=O)=NC=N1 [NH]C1=NC=N[C@@H](N1)C=O N=c1ncnc([nH]1)C=O 49.28554 |
| 25385 N=C1OC(C=O)=CC=C1 O=C[C@@H]1C=CC=C(O1)[NH] O=Cc1cccc(=N)o1 2.378005 |
| 25388 N=C1OC(C=O)=NC=C1 [NH]C1=CCN=C(O1)C=O N=c1ccnc(o1)C=O 8.241037 |
| 25389 N=C1OC(C=O)=NC=N1 [NH]C1=NCN=C(O1)C=O [NH]C1=NC=N[C@@H](O1)C=O 43.80754 |
| 25400 N=C1NC=CN=C1C=O O=CC1NCCNC1[NH] O=CC1=C([NH])NCC=N1 1.549327 |
| 25402 N=C1OC=CC=C1C=O O=CC1=C([NH])OC=CC1 N=c1occcc1C=O 11.99892 |
| 25404 N=C1OC=NC=C1C=O O=CC1=C([NH])OC=NC1 N=c1ocncc1C=O 12.61536 |
| 25435 N=C1C=COC=C1C=O O=CC1=COCC=C1[NH] O=CC1=C([NH])C=COC1 33.54071 |
| 25441 N=C1C=CN(C=O)C=N1 [NH]C1=CCN(C=N1)C=O O=Cn1ccc(=N)nc1 2.524677 |
| 25442 N=C1N=CN(C=O)C=N1 O=CN1C=N[C@H](N=C1)[NH] O=Cn1cnc(=N)nc1 36.82759 |
| 25461 N=C1C=CC=CN1C=O O=CN1C=CCC=C1[NH] O=Cn1ccccc1=N 9.412611 |
| 25462 N=C1C=CN=CN1C=O [NH]C1=CCN=CN1C=O N=c1ccncn1C=O 9.637861 |
| 25463 N=C1C=NC=CN1C=O O=CN1CC=NC=C1[NH] O=Cn1ccncc1=N 7.733501 |
| 25464 N=C1N=CC=CN1C=O [NH][C@@H]1N=CC=CN1C=O [NH]C1=NC=CCN1C=O 5.118153 |
| 25465 N=C1N=CN=CN1C=O O=CN1CN=CN=C1[NH] O=CN1C=NCN=C1[NH] 9.553138 |
| 25524 N=C1NC(CC=O)=CO1 [NH][C@@H]1NC(=CO1)CC=O C(c1coc(=N)[nH]1)C=O 1.873600 |
| 25525 N=C1NC(NC=O)=CO1 [NH][C@@H]1NC(=CO1)NC=O N=c1occ([nH]1)NC=O 3.848006 |
| 25526 N=C1NC=C(CC=O)O1 [NH][C@@H]1NC=C(O1)CC=O C(c1c[nH]c(=N)o1)C=O 53.74025 |
| 25527 N=C1NC=C(NC=O)O1 [NH][C@@H]1NC=C(O1)NC=O N=c1oc(c[nH]1)NC=O 13.29476 |
| 25528 N=C1OC=C(CC=O)O1 [NH][C@H]1OC(=CO1)CC=O C(c1coc(=N)o1)C=O 4.660929 |
| 25529 N=C1OC=C(NC=O)O1 [NH][C@H]1OC(=CO1)NC=O N=c1oc(co1)NC=O 13.10575 |
| 25530 N=C1OC=C(OC=O)O1 [NH][C@H]1OC(=CO1)OC=O N=c1oc(co1)OC=O 4.643246 |
| 25531 [NH2+]=CNC1=COC(=O)[N-]1 [NH2]=CNc1coc(=O)[nH]1 [CH]1OC(=O)N=C1NC=[NH2] 11.36013 |
| 25533 N=COC1=CNC(=N)O1 [NH][CH]OC1=CN[C@@H](O1)[NH] N=COc1c[nH]c(=N)o1 2.643365 |
| 25536 N=COC1=COC(=N)O1 [NH][CH]OC1=CO[C@H](O1)[NH] N=COc1coc(=N)o1 56.84294 |
| 25551 N=C1OC=CN1CC=O [NH][C@@H]1OC=CN1CC=O C(n1ccoc1=N)C=O 59.55729 |
| 25680 CC#CC1=CNC(=N)O1 CC#CC1=CN[C@@H](O1)[NH] CC#Cc1c[nH]c(=N)o1 2.015702 |
| 25683 CC#CC1=COC(=N)N1 CC#CC1=CO[C@@H](N1)[NH] CC#Cc1coc(=N)[nH]1 1.670984 |
| 25684 CC#CC1=COC(=N)O1 CC#CC1=CO[C@H](O1)[NH] CC#Cc1coc(=N)o1 2.127365 |
| 25729 CC1=C(OC=N1)C(N)=N Cc1ncoc1C(=N)N Cc1ncoc1C(=[NH2])[NH] 48.14432 |
| 25731 NC(=N)C1=C(N)N=CO1 NC(=N)c1ocnc1N [NH]C(=[NH2])c1ocnc1N 9.325337 |
| 25734 NC(=N)C1=C(O)N=CO1 NC(=N)c1ocnc1O [NH]C(=[NH2])c1ocnc1O 2.902911 |
| 25755 CC1=C(N=CO1)C(N)=N Cc1ocnc1C(=N)N Cc1ocnc1C(=[NH2])[NH] 2.731795 |
| 25757 NC(=N)C1=C(N)OC=N1 NC(=N)c1ncoc1N [NH]C(=[NH2])c1ncoc1N 40.84458 |
| 25779 CC1=COC(=C1)C(N)=N Cc1cc(oc1)C(=N)N Cc1cc(oc1)C(=[NH2])[NH] 10.70167 |
| 25781 CC1=COC(=N1)C(N)=N Cc1coc(n1)C(=N)N Cc1coc(n1)C(=[NH2])[NH] 6.969956 |
| 25783 NC(=N)C1=CC(N)=CO1 Nc1coc(c1)C(=N)N Nc1coc(c1)C(=[NH2])[NH] 15.16310 |
| 25784 NC(=N)C1=NC(N)=CO1 Nc1coc(n1)C(=N)N Nc1coc(n1)C(=[NH2])[NH] 7.226602 |
| 25785 NC(=N)C1=NC(O)=CO1 NC(=N)c1nc(co1)O [NH]C(=[NH2])c1nc(co1)O 7.267091 |
| 25809 CC1=CN=C(O1)C(N)=N Cc1cnc(o1)C(=N)N Cc1cnc(o1)C(=[NH2])[NH] 61.22620 |
| 25813 CC1=NC=C(O1)C(N)=N Cc1ncc(o1)C(=N)N Cc1ncc(o1)C(=[NH2])[NH] 11.02347 |
| 25817 NC(=N)C1=CN=C(N)O1 Nc1ncc(o1)C(=N)N Nc1ncc(o1)C(=[NH2])[NH] 53.33646 |
| 25819 NC(=N)C1=CN=C(O)O1 NC(=N)c1cnc(o1)O [NH]C(=[NH2])c1cnc(o1)O 11.08584 |
| 25820 NC(=N)C1=NC=C(N)O1 Nc1cnc(o1)C(=N)N Nc1cnc(o1)C(=[NH2])[NH] 2.648736 |
| 25829 NC1=C[NH+]=C(N1)C([O-])=O NC1=CN[CH]N1.O=C=O NC1=CN[C@H](N1)C(=O)[O] 45.02786 |
| 25841 NC(=N)C1=NC=CC=N1 NC(=N)c1ncccn1 [NH]C(=[NH2])c1ncccn1 25.57531 |
| 25842 NC(=N)C1=NC=NC=N1 NC(=N)c1ncncn1 [NH]C(=[NH2])c1ncncn1 2.268155 |
| 25853 CC(=O)C1=CNC(=N)O1 CC(=O)C1=CN[C@@H](O1)[NH] CC(=O)c1c[nH]c(=N)o1 1.787598 |
| 25856 CC(=O)C1=COC(=N)O1 CC(=O)C1=CO[C@@H](O1)[NH] CC(=O)c1coc(=N)o1 2.148374 |
| 25860 NC(=[NH2+])C1=CNC(=O)[N-]1 NC(=[NH2])C1CNC(=O)N1 NC(=[NH2])C1=NC(=O)N[CH]1 10.43780 |
| 25861 NC(=[NH2+])C1=COC(=N)[N-]1 [NH][C]N=C(C(=[NH2])N)C=O [NH]c1occ(n1)C(=[NH2])N 54.90425 |
| 25862 NC(=[NH2+])C1=COC(=O)[N-]1 O=C[C](C(=[NH2])N)N=C=O NC(=[NH2])C1=NC(=O)O[CH]1 19.86243 |
| 25863 NC(=O)C1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)C(=O)N NC(=O)c1c[nH]c(=N)o1 10.72138 |
| 25866 NC(=O)C1=COC(=N)O1 [NH][C@H]1OC=C(O1)C(=O)N NC(=O)c1coc(=N)o1 47.90137 |
| 25883 CC1=NC(=CO1)C(N)=N Cc1nc(co1)C(=N)N Cc1nc(co1)C(=[NH2])[NH] 2.822077 |
| 25885 NC(=N)C1=COC(N)=N1 Nc1occ(n1)C(=N)N Nc1occ(n1)C(=[NH2])[NH] 14.76895 |
| 25886 NC(=[NH2+])C1=COC([O-])=C1 NC(=[NH2])[C](C=O)[CH][C][O] NC(=[NH2])C1=COC(=O)[CH]1 38.59650 |
| 25902 NC(=[NH2+])C1=CNC=C1[O-] NC(=N)c1c[nH]cc1O NC(=[NH2])c1c[nH]cc1[O] 5.752052 |
| 25903 NC(=[NH2+])C1=COC=C1[O-] NC(=N)c1cocc1O NC(=[NH2])c1cocc1[O] 5.805617 |
| 25931 NC(=[NH2+])N1C=NC=C1[O-] NC(=N)n1cncc1O NC(=[NH2])N1C=N[CH]C1=O 5.340054 |
| 25937 CC(=O)N1C=CNC1=N CC(=O)N1C=CN[C@@H]1[NH] CC(=O)n1cc[nH]c1=N 2.662134 |
| 25939 CC(=O)N1C=COC1=N CC(=O)N1C=CO[C@H]1[NH] CC(=O)n1ccoc1=N 2.674420 |
| 25941 NC(=N)N1C=CNC1=O NC(=N)n1cc[nH]c1=O [NH]C(=[NH2])n1cc[nH]c1=O 2.688446 |
| 25942 NC(=N)N1C=COC1=O NC(=N)n1ccoc1=O [NH]C(=[NH2])n1ccoc1=O 2.113151 |
| 25943 NC(=O)N1C=CNC1=N [NH][C@@H]1NC=CN1C(=O)N NC(=O)n1cc[nH]c1=N 41.33630 |
| 25945 NC(=O)N1C=COC1=N NC(=O)N1C=CO[C@@H]1[NH] NC(=O)n1ccoc1=N 51.78747 |
| 25974 NC(=N)OC1=NC=CO1 NC(=N)Oc1ncco1 [NH]C(=[NH2])Oc1ncco1 13.21740 |
| 26122 CC([NH3+])C1=C([O-])C=CO1 CC=C1OC=CC1=O.N C[C@H](c1occc1[O])[NH3] 39.74678 |
| 26153 CC([NH3+])C1=C([O-])OC=C1 CC=C1C=COC1=O.N C[C@H]([C]1C=COC1=O)[NH3] 40.13226 |
| 26154 CC([NH3+])C1=C([O-])OC=N1 CC=C1N=COC1=O.N C[C@H]([C]1N=COC1=O)[NH3] 33.37372 |
| 26187 CC([NH3+])C1=CC([O-])=CO1 CC=C1[CH]C(=O)[CH]O1.N C[C@H](c1cc(co1)[O])[NH3] 49.16837 |
| 26229 CC([NH3+])C1=CC=C([O-])O1 C[CH]C1=C[CH]C(=O)O1.N C[C@H](C1=C[CH]C(=O)O1)[NH3] 52.29981 |
| 26230 CC([NH3+])C1=CN=C([O-])O1 CC=C1OC(=O)N=C1.N C[C@H](c1c[nH]c(=O)o1)[NH3] 48.24118 |
| 26293 CC(C)C1=CNC(=N)O1 CC(C1=CN[C@H](O1)[NH])C CC(c1c[nH]c(=N)o1)C 2.199780 |
| 26296 CC(C)C1=COC(=N)N1 CC(C1=CO[C@@H](N1)[NH])C CC(c1coc(=N)[nH]1)C 7.748050 |
| 26297 CC(C)C1=COC(=N)O1 CC(C1=CO[C@@H](O1)[NH])C CC(c1coc(=N)o1)C 4.453584 |
| 26300 CC(O)C1=CNC(=N)O1 C[C@H](C1=CN[C@@H](O1)[NH])O C[C@H](c1c[nH]c(=N)o1)O 2.485199 |
| 26303 CC(O)C1=COC(=N)N1 C[C@H](C1=CO[C@H](N1)[NH])O C[C@H](c1coc(=N)[nH]1)O 3.841958 |
| 26304 CC(O)C1=COC(=N)O1 C[C@H](C1=CO[C@@H](O1)[NH])O C[C@H](c1coc(=N)o1)O 3.129546 |
| 26307 CN(C)C1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)N(C)C CN(c1c[nH]c(=N)o1)C 45.20304 |
| 26310 CN(C)C1=COC(=N)O1 [NH][C@H]1OC=C(O1)N(C)C CN(c1coc(=N)o1)C 5.045267 |
| 26323 CC([NH3+])C1=COC([O-])=C1 C[C@H](C1=COC(=O)C1)N C[C@H](C1=COC(=O)[CH]1)[NH3] 41.14530 |
| 26324 CC([NH3+])C1=COC([O-])=N1 C[C@H](c1coc(=O)[nH]1)N C[C@H](C1=NC(=O)O[CH]1)[NH3] 8.079846 |
| 26349 CC([NH3+])C1=COC=C1[O-] C[C@H](c1cocc1O)N C[C@H](c1cocc1[O])[NH3] 15.77332 |
| 26375 CC(C)N1C=COC1=N CC(N1C=CO[C@H]1[NH])C CC(n1ccoc1=N)C 2.118016 |
| 26528 CC1=C(N)C(=N)N=CN1 NC1=C(C)NCN=C1[NH] C[C@@H]1NC=NC(=C1N)[NH] 10.45555 |
| 26539 CC1=C([O-])C(=[NH2+])C=CO1 O=C1[C](C)OC=C[C]1N CC1=C([O])C(=CCO1)N 5.355981 |
| 26540 CC1=C(O)C(=N)N=CN1 CC1=C(O)C(=NCN1)[NH] C[C@@H]1NC=NC(=C1O)[NH] 2.989944 |
| 26547 CC1=C(O)OC=CC1=N O[C@@H]1OC=CC(=C1C)[NH] N=c1ccoc(c1C)O 8.981478 |
| 26549 CC1=C(O)OC=NC1=N O[C@H]1OC=NC(=C1C)[NH] N=c1ncoc(c1C)O 2.633914 |
| 26556 NC1=C(O)C(=N)C=CN1 OC1=C(N)NCC=C1[NH] N[C@@H]1NC=CC(=C1O)[NH] 41.36126 |
| 26558 NC1=C(O)C(=N)N=CN1 OC1=C(N)NCN=C1[NH] N[C@@H]1NC=NC(=C1O)[NH] 31.08009 |
| 26567 NC1=C(O)OC=CC1=N NC1=C(O)OCC=C1[NH] NC1=C([NH])C=CO[C@@H]1O 3.048893 |
| 26580 CC1=C(N)C(=N)OC=C1 NC1=C([NH])OC=C[C@H]1C Cc1ccoc(=N)c1N 9.632982 |
| 26581 CC1=C(N)C(=N)OC=N1 C[C@@H]1N=COC(=C1N)[NH] Cc1ncoc(=N)c1N 9.632756 |
| 26592 CC1=C(O)C(=N)NC=N1 [NH]C1=C(O)[C@H](N=CN1)C Cc1nc[nH]c(=N)c1O 30.59732 |
| 26593 CC1=C(O)C(=N)OC=C1 [NH]C1=C(O)[C@@H](C=CO1)C Cc1ccoc(=N)c1O 3.003660 |
| 26594 CC1=C(O)C(=N)OC=N1 [NH]C1=C(O)[C@@H](N=CO1)C Cc1ncoc(=N)c1O 2.918400 |
| 26600 CC1=C(O)N=CNC1=N [NH]C1=C(C)[C@@H](N=CN1)O Oc1nc[nH]c(=N)c1C 2.278174 |
| 26602 CC1=C(O)N=COC1=N [NH]C1=C(C)[C@H](N=CO1)O Oc1ncoc(=N)c1C 2.665395 |
| 26846 CC1=C(C)C=CC(=N)O1 [NH]C1=CC=C([C@H](O1)C)C [NH]C1=CCC(=C(O1)C)C 6.280414 |
| 26855 CC1=C(N)C=CC(=N)O1 [NH]C1=CC=C([C@H](O1)C)N [NH]C1=CCC(=C(O1)C)N 10.85568 |
| 26873 CC1=C(O)C=CC(=N)O1 [NH]C1=CC=C([C@H](O1)C)O [NH]C1=CCC(=C(O1)C)O 2.462531 |
| 26877 CC1=C(O)N=CC(=N)N1 [NH]C1=CN=C([C@@H](N1)C)O Cc1c(O)ncc(=N)[nH]1 46.12012 |
| 26894 NC1=C(N)C=NC(=O)O1 O=C=NC=C(C(=O)N)N Nc1oc(=O)ncc1N 61.77325 |
| 26904 NC1=C(O)N=CC(=N)N1 [NH]C1=CN=C([C@H](N1)N)O Nc1c(O)ncc(=N)[nH]1 2.171098 |
| 26921 OC1=C(O)N=CC(=N)N1 [NH]C1=CN=C([C@@H](N1)O)O Oc1c(O)ncc(=N)[nH]1 35.04999 |
| 27011 CC1=C(NC(=N)O1)C#C C#CC1=C(C)O[C@H](N1)[NH] C#Cc1[nH]c(=N)oc1C 2.162184 |
| 27014 CC1=C(OC(=N)N1)C#C C#CC1=C(C)N[C@@H](O1)[NH] C#Cc1oc(=N)[nH]c1C 33.90106 |
| 27015 CC1=C(OC(=N)N1)C#N N#CC1=C(C)N[C@H](O1)[NH] N#Cc1oc(=N)[nH]c1C 1.932417 |
| 27016 CC1=C(OC(=N)O1)C#C C#CC1=C(C)O[C@H](O1)[NH] C#Cc1oc(=N)oc1C 2.220359 |
| 27017 CC1=C(OC(=N)O1)C#N N#CC1=C(C)O[C@@H](O1)[NH] N#Cc1oc(=N)oc1C 2.139821 |
| 27021 NC1=C(NC(=N)O1)C#C C#CC1=C(N)O[C@H](N1)[NH] C#Cc1[nH]c(=N)oc1N 8.864351 |
| 27024 NC1=C(OC(=N)N1)C#C C#CC1=C(N)N[C@H](O1)[NH] C#Cc1oc(=N)[nH]c1N 1.869321 |
| 27025 NC1=C(OC(=N)N1)C#N N#CC1=C(N)N[C@H](O1)[NH] N#Cc1oc(=N)[nH]c1N 1.726940 |
| 27026 NC1=C(OC(=N)O1)C#C C#CC1=C(N)O[C@H](O1)[NH] C#Cc1oc(=N)oc1N 10.07229 |
| 27027 NC1=C(OC(=N)O1)C#N N#CC1=C(N)O[C@H](O1)[NH] N#Cc1oc(=N)oc1N 2.631362 |
| 27037 CC1=C(OC(=N)N1)C=O O=CC1=C(C)N[C@H](O1)[NH] O=Cc1oc(=N)[nH]c1C 1.872030 |
| 27038 CC1=C(OC(=N)O1)C=O O=CC1=C(C)O[C@@H](O1)[NH] O=Cc1oc(=N)oc1C 2.503558 |
| 27043 NC1=C(OC(=N)N1)C=O O=CC1=C(N)N[C@H](O1)[NH] O=Cc1oc(=N)[nH]c1N 9.997097 |
| 27044 NC1=C(OC(=N)O1)C=O O=CC1=C(N)O[C@@H](O1)[NH] O=Cc1oc(=N)oc1N 34.54130 |
| 27294 CC1=CC(=[NH2+])C([O-])=CO1 CC1=C[C](C(=O)[CH]O1)N C[C@@H]1OC=C(C(=C1)N)[O] 43.90792 |
| 27307 CC1=COC(N)=NC1=N CC1=CO[C@@H](N=C1[NH])N Nc1occ(c(=N)n1)C 2.438811 |
| 27309 CC1=COC(O)=CC1=N O[C@H]1OC=C(C(=C1)[NH])C Oc1occ(c(=N)c1)C 27.72238 |
| 27311 CC1=COC(O)=NC1=N OC1=NC(=C(CO1)C)[NH] Oc1occ(c(=N)n1)C 2.665343 |
| 27314 CC1=NC(=N)C(N)=CO1 C[C@@H]1OC=C(C(=N1)[NH])N CC1=NC(=C(CO1)N)[NH] 2.774791 |
| 27315 CC1=NC(=N)C(O)=CN1 C[C@H]1NC=C(C(=N1)[NH])O CC1=NC(=C(CN1)O)[NH] 34.92484 |
| 27323 NC1=CC(=[NH2+])C([O-])=CO1 NC1=C[C](C(=O)[CH]O1)N N[C@@H]1OC=C(C(=C1)N)[O] 57.24015 |
| 27329 NC1=CNC(O)=NC1=N [NH]C1=N[C@H](O)NC=C1N OC1=NC(=C(CN1)N)[NH] 2.240198 |
| 27335 NC1=NC(=N)C(N)=CO1 N[C@H]1OC=C(C(=N1)[NH])N Nc1occ(c(=N)n1)N 9.843421 |
| 27336 NC1=[NH+]C(=N)C([O-])=CN1 [NH][C]1N[C](N)N[CH]C1=O N[C@H]1NC(=N)C(=CN1)[O] 60.01167 |
| 27343 OC1=NC(=N)C(O)=CN1 O[C@@H]1NC=C(C(=N1)[NH])O OC1=NC(=C(CN1)O)[NH] 55.53113 |
| 27361 CC1=NC(=N)C=C(O)N1 OC1=CC(=N[C@H](N1)C)[NH] O[C@H]1NC(=NC(=C1)[NH])C 39.35504 |
| 27363 CC1=NC(=N)N=C(C)N1 C[C@@H]1NC(=NC(=N1)[NH])C Cc1[nH]c(C)nc(=N)n1 36.65257 |
| 27364 CC1=NC(=N)N=C(C)O1 [NH][C@@H]1N=C(C)OC(=N1)C Cc1oc(C)nc(=N)n1 40.17287 |
| 27365 CC1=NC(=N)[NH+]=C(N)[N-]1 N[C@H]1NC(=NC(=N1)C)[NH] Cc1nc(N)[nH]c(=N)n1 31.51510 |
| 27366 CC1=NC(=N)N=C(N)O1 CC1=NC(=N[C@H](O1)N)[NH] Cc1oc(N)nc(=N)n1 40.61182 |
| 27367 CC1=NC(=N)N=C(O)N1 C[C@H]1NC(=NC(=N1)[NH])O Cc1[nH]c(O)nc(=N)n1 2.631877 |
| 27368 CC1=NC(=N)N=C(O)O1 CC1=NC(=N[C@@H](O1)O)[NH] Cc1oc(O)nc(=N)n1 40.52942 |
| 27389 NC1=[NH+]C(=N)C=C([O-])N1 N[C]1NC(=CC(=O)N1)[NH] N[C]1NC(=N)[CH]C(=O)N1 32.96070 |
| 27390 NC1=NC(=N)N=C(N)O1 NC1=N[C@H](N=C(O1)N)[NH] Nc1oc(N)nc(=N)n1 9.650637 |
| 27391 NC1=[NH+]C(=N)N=C(O)[N-]1 N[C@@H]1NC(=NC(=N1)O)[NH] Oc1nc(N)[nH]c(=N)n1 41.06852 |
| 27392 NC1=NC(=N)N=C(O)O1 [NH][C@@H]1N=C(N)OC(=N1)O Nc1oc(O)nc(=N)n1 3.467330 |
| 27402 OC1=NC(=N)N=C(O)N1 O[C@H]1NC(=NC(=N1)[NH])O Oc1[nH]c(O)nc(=N)n1 10.70686 |
| 27403 OC1=NC(=N)N=C(O)O1 [NH][C@@H]1N=C(O)OC(=N1)O Oc1oc(O)nc(=N)n1 3.641911 |
| 27475 CC1=CC(=N)NC(=N)O1 [NH][C@@H]1NC(=C[C@H](O1)C)[NH] Cc1cc(=N)[nH]c(=N)o1 42.52796 |
| 27493 NC1=CC(=N)NC(=N)O1 [NH][C@@H]1O[C@H](N)C=C(N1)[NH] N=C1NC(=C[C@@H](O1)N)[NH] 2.349230 |
| 27800 CC1=NC(=N)NC(O)=N1 C[C@H]1N=C([NH])NC(=N1)O [NH]C1=NC(=N[C@@H](N1)O)C 30.82915 |
| 27802 CC1=NC(=N)OC(N)=N1 C[C@@H]1N=C([NH])OC(=N1)N N[C@@H]1OC(=NC(=N1)C)[NH] 42.29439 |
| 27804 CC1=NC(=N)OC(O)=N1 C[C@H]1N=C([NH])OC(=N1)O [NH]C1=NC(=N[C@@H](O1)O)C 3.435865 |
| 27814 CC1=NC(C)=NC(=N)N1 C[C@@H]1NC(=NC(=N1)C)[NH] Cc1nc(C)[nH]c(=N)n1 35.54520 |
| 27824 CC1=NC(O)=CC(=N)N1 [NH]C1=C[C@H](N=C(N1)C)O Oc1cc(=N)[nH]c(n1)C 39.67057 |
| 27825 CC1=NC(O)=CC(=N)O1 [NH]C1=C[C@H](N=C(O1)C)O Oc1cc(=N)oc(n1)C 39.93869 |
| 27828 CC1=NC(O)=NC(=N)N1 C[C@@H]1NC(=NC(=N1)O)[NH] O[C@@H]1N=C(C)NC(=N1)[NH] 2.273289 |
| 27863 NC1=NC(O)=NC(=N)N1 N[C@H]1NC(=NC(=N1)O)[NH] O[C@H]1N=C([NH])NC(=N1)N 41.81495 |
| 27870 OC1=NC(O)=NC(=N)O1 [NH][C][N]C(=NC(=O)O)O O[C@H]1N=C([NH])OC(=N1)O 16.26386 |
| 27871 OC1=NC(O)=NC(=O)O1 O=C=[N]=C([N]C(=O)O)O Oc1nc(O)oc(=O)n1 44.84686 |
| 27974 CC1=CN(C=O)C(=N)N1 CC1=CN([C@H](N1)[NH])C=O Cc1cn(c(=N)[nH]1)C=O 3.259971 |
| 27975 CC1=CN(C=O)C(=N)O1 CC1=CN([C@@H](O1)[NH])C=O Cc1cn(c(=N)o1)C=O 3.228962 |
| 27978 NC1=CN(C=O)C(=N)N1 [NH][C@H]1NC(=CN1C=O)N Nc1cn(c(=N)[nH]1)C=O 12.16823 |
| 27979 NC1=CN(C=O)C(=N)O1 [NH][C@H]1OC(=CN1C=O)N Nc1cn(c(=N)o1)C=O 3.136986 |
| 27982 OC1=CN(C=O)C(=N)N1 [NH][C@@H]1NC(=CN1C=O)O Oc1cn(c(=N)[nH]1)C=O 2.119635 |
| 27983 OC1=CN(C=O)C(=N)O1 [NH][C@@H]1OC(=CN1C=O)O Oc1cn(c(=N)o1)C=O 6.498687 |
| 28339 CC1=CC=C(N)C(=N)O1 CC1=CCC(=C(O1)[NH])N Cc1ccc(c(=N)o1)N 40.70740 |
| 28345 CC1=CC=C(O)C(=N)O1 CC1=CCC(=C(O1)[NH])O Cc1ccc(c(=N)o1)O 3.005943 |
| 28357 CC1=CN=C(N)OC1=N NC1=NCC(=C(O1)[NH])C Nc1ncc(c(=N)o1)C 2.614086 |
| 28362 CC1=CN=C(O)NC1=N OC1=NCC(=C(N1)[NH])C Oc1ncc(c(=N)[nH]1)C 8.133183 |
| 28364 CC1=CN=C(O)OC1=N OC1=NCC(=C(O1)[NH])C Oc1ncc(c(=N)o1)C 2.739574 |
| 28366 CC1=NC=C(C)C(=N)O1 CC1=NCC(=C(O1)[NH])C Cc1ncc(c(=N)o1)C 10.34450 |
| 28369 CC1=NC=C(N)C(=N)O1 CC1=NCC(=C(O1)[NH])N Cc1ncc(c(=N)o1)N 7.797979 |
| 28375 CC1=NC=C(O)C(=N)N1 CC1=NCC(=C(N1)[NH])O Cc1ncc(c(=N)[nH]1)O 34.81069 |
| 28376 CC1=NC=C(O)C(=N)O1 CC1=NCC(=C(O1)[NH])O Cc1ncc(c(=N)o1)O 54.17993 |
| 28384 NC1=CC=C([O-])C(=[NH2+])N1 NC1=C[CH]C(=O)[C](N1)N NC1=CCC(=C(N1)N)[O] 35.88140 |
| 28403 NC1=NC=C(O)NC1=N [NH]C1=C(N)N=C[C@H](N1)O Oc1cnc(c(=N)[nH]1)N 35.17560 |
| 28411 OC1=NC=C(O)C(=N)O1 OC1=NCC(=C(O1)[NH])O Oc1ncc(c(=N)o1)O 2.849293 |
| 29126 CC1=CNC(=N)C(O)=N1 CC1=NC(=C(NC1)[NH])O Cc1c[nH]c(=N)c(n1)O 2.334683 |
| 29133 CC1=COC(=N)C(N)=C1 CC1=COC(=C(C1)N)[NH] Cc1cc(N)c(=N)oc1 7.615784 |
| 29135 CC1=COC(=N)C(O)=C1 CC1=COC(=C(C1)O)[NH] Cc1cc(O)c(=N)oc1 3.036478 |
| 29146 CC1=NC(O)=CNC1=N OC1=NC(=C(NC1)[NH])C Cc1nc(O)c[nH]c1=N 2.439851 |
| 29150 NC1=CC([O-])=CNC1=[NH2+] O=C1[CH]NC(=C([CH]1)N)N NC1=CC(=CN[C@@H]1N)[O] 56.08089 |
| 29152 NC1=CC(O)=COC1=N OC1=COC(=C(C1)N)[NH] Nc1cc(O)coc1=N 8.834018 |
| 29157 NC1=COC(=N)C(N)=C1 NC1=COC(=C(C1)N)[NH] Nc1cc(N)coc1=N 7.739299 |
| 29159 NC1=COC(=N)C(O)=C1 NC1=COC(=C(C1)O)[NH] Nc1cc(O)c(=N)oc1 3.085041 |
| 29168 OC1=CNC(=[NH2+])C([O-])=C1 N[C]1NC=C([CH]C1=O)O OC1=CNC(=C(C1)[O])N 7.985110 |
| 29169 OC1=CNC(=N)C(O)=N1 OC1=NC(=C(NC1)[NH])O Oc1nc(O)c[nH]c1=N 2.155301 |
| 29170 OC1=COC(=N)C(O)=C1 OC1=COC(=C(C1)O)[NH] Oc1cc(O)coc1=N 3.070054 |
| 29172 CC1=CNC(=N)N1C=O CC1=CN[C@@H](N1C=O)[NH] Cc1c[nH]c(=N)n1C=O 3.030782 |
| 29174 CC1=COC(=N)N1C=O CC1=CO[C@H](N1C=O)[NH] Cc1coc(=N)n1C=O 3.025373 |
| 29176 NC1=CNC(=N)N1C=O O=CN1[C@@H]([NH])NC=C1N Nc1c[nH]c(=N)n1C=O 9.589602 |
| 29178 NC1=COC(=N)N1C=O O=CN1[C@@H]([NH])OC=C1N Nc1coc(=N)n1C=O 8.074527 |
| 29180 OC1=CNC(=N)N1C=O [NH][C@H]1NC=C(N1C=O)O Oc1c[nH]c(=N)n1C=O 37.14261 |
| 29213 NC1=C[N-]C(=N)[NH+]=C1N [NH]C1=NC=C([C@@H](N1)N)N [NH]C1=NCC(=C(N1)N)N 10.38803 |
| 29240 CC1=COC(=N)NC1=N CC1=C([NH])N[C@H](OC1)[NH] Cc1coc(=N)[nH]c1=N 2.384380 |
| 29251 NC1=COC(=N)NC1=N [NH][C@@H]1OCC(=C(N1)[NH])N N=C1OCC(=C(N1)[NH])N 43.84646 |
| 29260 OC1=COC(=N)NC1=N [NH]C1=C(O)CO[C@H](N1)[NH] Oc1coc(=N)[nH]c1=N 2.377564 |
| 29558 CC1=COC=C([O-])C1=[NH2+] O=C1[CH]OC=C([C]1N)C CC1=C(N)C(=COC1)[O] 4.599496 |
| 29561 NC1=CNC=C(O)C1=N [NH]C1=C(O)CNC=C1N [NH]C1=C(N)CNC=C1O 10.02826 |
| 29564 NC1=COC=C([O-])C1=[NH2+] O=C1[CH]OC=C([C]1N)N NC1=C([O])COC=C1N 4.371837 |
| 29566 OC1=CNC=C(O)C1=N [NH]C1=C(O)CNC=C1O Oc1c[nH]cc(c1=N)O 36.89365 |
| 29624 CN1C(=N)C=CN=C1O [NH]C1=CCN=C(N1C)O Cn1c(O)nccc1=N 7.613548 |
| 29626 CN1C(=N)N=CN=C1C C[C@@H]1N=CN=C(N1C)[NH] Cn1c(C)ncnc1=N 2.676172 |
| 29639 CN1C(=N)OC(C)=C1C [NH][C@H]1OC(=C(N1C)C)C N=c1oc(c(n1C)C)C 2.432637 |
| 29640 CN1C(=N)OC(C)=C1O [NH][C@H]1OC(=C(N1C)O)C Cc1oc(=N)n(c1O)C 2.198054 |
| 29641 CN1C(=N)OC(N)=C1C [NH][C@@H]1OC(=C(N1C)C)N Nc1oc(=N)n(c1C)C 7.926107 |
| 29642 CN1C(=N)OC(N)=C1N [NH][C@@H]1OC(=C(N1C)N)N N=c1oc(c(n1C)N)N 10.17548 |
| 29643 CN1C(=N)OC(N)=C1O [NH][C@@H]1OC(=C(N1C)O)N Nc1oc(=N)n(c1O)C 10.22725 |
| 29644 CN1C(=N)OC(O)=C1C [NH][C@@H]1OC(=C(N1C)C)O Oc1oc(=N)n(c1C)C 9.152434 |
| 29645 CN1C(=N)OC(O)=C1N [NH][C@H]1OC(=C(N1C)N)O Oc1oc(=N)n(c1N)C 9.678967 |
| 29646 CN1C(=N)OC(O)=C1O [NH][C@H]1OC(=C(N1C)O)O N=c1oc(c(n1C)O)O 2.762641 |
| 29663 CN1C(=N)OC=C1C#C CN1[C@@H]([NH])OC=C1C#C Cn1c(coc1=N)C#C 1.786708 |
| 29664 CN1C(=N)OC=C1C#N CN1[C@H]([NH])OC=C1C#N Cn1c(coc1=N)C#N 2.301977 |
| 29668 CN1C(=N)OC=C1C=O CN1[C@H]([NH])OC=C1C=O Cn1c(C=O)coc1=N 6.451063 |
| 29675 CN1C(=N)OC=CC1=N [NH][C@@H]1OCC=C(N1C)[NH] N=c1ccoc(=N)n1C 9.063811 |
| 29677 CN1C(=N)OC=NC1=N [NH][C@@H]1OC=N[C@@H](N1C)[NH] N=c1ncoc(=N)n1C 3.053185 |
| 29846 CN1C=C(OC1=N)C#C CN1C=C(O[C@H]1[NH])C#C Cn1cc(oc1=N)C#C 1.848227 |
| 29847 CN1C=C(OC1=N)C#N CN1C=C(O[C@@H]1[NH])C#N Cn1cc(oc1=N)C#N 1.973658 |
| 29851 CN1C=C(OC1=N)C=O CN1C=C(O[C@H]1[NH])C=O Cn1cc(oc1=N)C=O 2.075318 |
| 29865 CN1C=NC(=N)C(C)=C1 CC1=CN(C)CN=C1[NH] CC1=C([NH])N=CN(C1)C 8.976443 |
| 29866 CN1C=NC(=N)C(N)=C1 CN1CN=C(C(=C1)N)[NH] CN1CC(=C(N=C1)[NH])N 2.298116 |
| 29867 CN1C=NC(=N)C(O)=C1 CN1CN=C(C(=C1)O)[NH] CN1CC(=C(N=C1)[NH])O 2.817161 |
| 29871 CN1C=CC(=N)N=C1O CN1C=CC(=N[C@H]1O)[NH] CN1CC=C(N=C1O)[NH] 8.990651 |
| 29880 CN1C=NC(=N)N=C1C C[C@H]1N=C([NH])N=CN1C Cc1nc(=N)ncn1C 6.696361 |
| 29881 CN1C=NC(=N)N=C1O CN1C=NC(=N[C@H]1O)[NH] Cn1cnc(=N)nc1O 2.544277 |
| 29947 CN1C=NC(C)=NC1=N C[C@H]1N=CN(C(=N1)[NH])C Cc1ncn(c(=N)n1)C 2.836280 |
| 29951 CN1C=NC(O)=CC1=N O[C@@H]1N=CN(C(=C1)[NH])C Oc1ncn(c(=N)c1)C 2.421629 |
| 29953 CN1C=NC(O)=NC1=N CN1CN=C(N=C1[NH])O CN1C=N[C@H](N=C1[NH])O 2.366258 |
| 29961 CN1C=CN(C=O)C1=N CN1C=CN([C@H]1[NH])C=O Cn1ccn(c1=N)C=O 2.495348 |
| 30048 CN1C=NC=C(O)C1=N OC1=C([NH])N(C=NC1)C Cn1cncc(c1=N)O 7.285580 |
| 30202 CC1CC2=COC(=N)N12 C[C@H]1C[C@@H]2N1[C@@H]([NH])OC2 C[C@H]1C[C]2N1C(=N)O[CH]2 9.670083 |
| 30230 CC1CN2C1=COC2=N C[C@H]1CN2[C@@H]1CO[C@@H]2[NH] C[C@H]1CN2[C]1[CH]OC2=N 8.019143 |
| 30232 NC1CN2C1=COC2=N [NH][C@H]1OC[C@H]2N1C[C@@H]2N N[C@H]1CN2[C]1[CH]OC2=N 11.34657 |
| 30234 OC1CN2C1=COC2=N O[C@H]1CN2[C@@H]1CO[C@@H]2[NH] O[C@H]1CN2[C]1[CH]OC2=N 6.125405 |
| 30372 CN=C1C=CN(C)C=N1 C[N]C1=NCN(C=C1)C C[N]C1=CCN(C=N1)C 9.867033 |
| 30373 CN=C1N=CN(C)C=N1 C[N]C1=NCN(C=N1)C CN=c1ncn(cn1)C 9.820972 |
| 30375 CN=C1N=CN=CN1C CN1CN=CN=C1[N]C CN=c1ncncn1C 49.69988 |
| 30390 CN=C1C=CNC(O)=N1 C[N]C1=N[C@@H](NC=C1)O C[N]C1=CCNC(=N1)O 2.001080 |
| 30396 CN=C1C=COC(O)=N1 CN=c1ccoc(n1)O C[N]C1=CCOC(=N1)O 5.531323 |
| 30397 CN=C1N=CNC(C)=N1 C[N]C1=N[C@@H](NC=N1)C CN=c1nc[nH]c(n1)C 9.530031 |
| 30398 CN=C1N=C[N-]C(N)=[NH+]1 C[N]C1=NC=N[C@@H](N1)N CN=c1ncnc([nH]1)N 3.518383 |
| 30399 CN=C1N=CNC(O)=N1 C[N]C1=N[C@@H](O)NC=N1 CN=c1nc(O)[nH]cn1 2.944904 |
| 30401 CN=C1N=COC(N)=N1 C[N]C1=N[C@@H](N)OC=N1 CN=c1nc(N)ocn1 3.055211 |
| 30406 CN=C1C=COC=C1O CN=c1ccocc1O C[N]C1=CCOC=C1O 2.170905 |
| 30408 CN=C1N=CNC=C1N C[N]C1=NCNC=C1N C[N]C1=C(N)CNC=N1 50.30956 |
| 30409 CN=C1N=CNC=C1O C[N]C1=NCNC=C1O CN=c1nc[nH]cc1O 51.48411 |
| 30412 CN=C1NC(=N)OC=C1 CN=C1C=CO[C@H](N1)[NH] CN=c1ccoc(=N)[nH]1 2.524784 |
| 30435 CN=C1NC(C)=NC=N1 C[N]C1=NC=N[C@@H](N1)C CN=c1ncnc([nH]1)C 9.720395 |
| 30443 CN=C1OC(C)=NC=N1 C[N]C1=NC=N[C@@H](O1)C C[N]C1=NCN=C(O1)C 9.487952 |
| 30449 CN=C1OC(O)=CC=C1 C[N]C1=CCC=C(O1)O CN=c1cccc(o1)O 2.993553 |
| 30457 CN=C1NC=C(O)C=N1 C[N]C1=NC=C(CN1)O CN=c1ncc(c[nH]1)O 2.896956 |
| 30462 CN=C1OC=C(N)C=C1 C[N]C1=CC=C(CO1)N C[N]C1=CCC(=CO1)N 2.510200 |
| 30465 CN=C1OC=C(O)C=C1 C[N]C1=CCC(=CO1)O CN=c1ccc(co1)O 2.552445 |
| 30476 CN=C1NC(=N)C=CO1 CN=C1NC(=CCO1)[NH] CN=c1occc(=N)[nH]1 9.480145 |
| 30477 CN=C1NC(=N)N=CO1 CN=C1N[C@H]([NH])N=CO1 CN=c1ocnc(=N)[nH]1 2.955440 |
| 30488 CN=C1NC=NC(C)=N1 C[N]C1=N[C@@H](N=CN1)C CN=c1[nH]cnc(n1)C 9.144774 |
| 30490 CN=C1NC=NC(O)=N1 C[N]C1=NC(=NCN1)O C[N]C1=N[C@@H](N=CN1)O 3.078165 |
| 30493 CN=C1OC=CC(N)=C1 C[N]C1=C[C@H](C=CO1)N CN=c1cc(N)cco1 2.711816 |
| 30495 CN=C1OC=CC(O)=C1 C[N]C1=C[C@@H](C=CO1)O CN=c1cc(O)cco1 5.668086 |
| 30499 CN=C1OC=NC(N)=C1 C[N]C1=C[C@H](N=CO1)N CN=c1cc(N)nco1 2.911246 |
| 30509 CN=C1OC=CC=C1N C[N]C1=C(N)CC=CO1 CN=c1occcc1N 2.588346 |
| 30510 CN=C1OC=CC=C1O C[N]C1=C(O)CC=CO1 CN=c1occcc1O 6.893510 |
| 30516 CN=C1OC=NC=C1O C[N]C1=C(O)CN=CO1 CN=c1ocncc1O 49.39235 |
| 30548 NC=NC1=COC(=N)O1 NC=NC1=CO[C@@H](O1)[NH] NC=Nc1coc(=N)o1 9.493076 |
| 30549 NC=[NH+]C1=COC(=O)[N-]1 [NH2]=CNc1coc(=O)[nH]1 [CH]1OC(=O)N=C1NC=[NH2] 11.20860 |
| 30553 NC=[NH+]C1=COC=C1[O-] NC=Nc1cocc1O [O]c1cocc1NC=[NH2] 10.99140 |
| 30706 CC1=C(C[NH3+])OC=C1[O-] O=C1[CH]OC(=C)[C]1C.N [NH3]Cc1occ(c1C)[O] 43.41856 |
| 30713 CC1=COC(C[NH3+])=C1[O-] C=C1OC=C(C1=O)C.N [NH3]Cc1occ(c1[O])C 25.93067 |
| 30762 NC1=COC(C[NH3+])=C1[O-] C=C1OC=C(C1=O)N.N [NH3]Cc1occ(c1[O])N 32.49380 |
| 30763 [NH3+]CC1=C([O-])C(O)=CO1 C=C1OC=C(C1=O)O.N [NH3]Cc1occ(c1[O])O 43.11654 |
| 30787 CC1=C(C[NH3+])OC([O-])=C1 O=C1OC(=C)C(=C1)C.N [NH3]CC1=C(C)[CH]C(=O)O1 31.10542 |
| 30788 CC1=C(C[NH3+])OC([O-])=N1 O=C1OC(=C)C(=N1)C.N CC1=NC(=O)O[C]1C[NH3] 40.17776 |
| 30798 CC1=CC([O-])=C(C[NH3+])O1 CC1=CC(=O)C(=C)O1.N [NH3]Cc1oc(cc1[O])C 34.85270 |
| 30902 NC1=C(C[NH3+])OC([O-])=C1 O=C1[CH]C(=C(O1)[CH2])N.N [NH3]CC1=C(N)[CH]C(=O)O1 34.35962 |
| 30903 NC1=CC([O-])=C(C[NH3+])O1 NC1=CC(=O)C(=C)O1.N [NH3]Cc1oc(cc1[O])N 44.00199 |
| 30904 [NH3+]CC1=C(O)N=C([O-])O1 O=C1OC(=C)C(=N1)O.N [NH3]Cc1oc(=O)[nH]c1O 44.00468 |
| 30928 CC1=C(CN)NC(=N)O1 NCC1=C(C)O[C@@H](N1)[NH] NCc1[nH]c(=N)oc1C 5.639103 |
| 30929 CC1=C(CO)NC(=N)O1 OCC1=C(C)O[C@H](N1)[NH] OCc1[nH]c(=N)oc1C 30.60935 |
| 30932 CC1=C(CO)OC(=N)N1 OCC1=C(C)N[C@@H](O1)[NH] OCc1oc(=N)[nH]c1C 13.58514 |
| 30933 CC1=C(CO)OC(=N)O1 OCC1=C(C)O[C@@H](O1)[NH] OCc1oc(=N)oc1C 6.488862 |
| 30936 CCC1=C(C)NC(=N)O1 CCC1=C(C)N[C@H](O1)[NH] CCc1oc(=N)[nH]c1C 11.10776 |
| 30939 CCC1=C(C)OC(=N)N1 CCC1=C(C)O[C@@H](N1)[NH] CCc1[nH]c(=N)oc1C 2.882933 |
| 30940 CCC1=C(C)OC(=N)O1 CCC1=C(C)O[C@H](O1)[NH] CCc1oc(=N)oc1C 7.517446 |
| 30945 CCC1=C(N)OC(=N)N1 CCC1=C(N)O[C@@H](N1)[NH] CCc1[nH]c(=N)oc1N 10.44178 |
| 30946 CCC1=C(N)OC(=N)O1 CCC1=C(N)O[C@H](O1)[NH] CCc1oc(=N)oc1N 27.49632 |
| 30949 CCC1=C(O)NC(=N)O1 CCC1=C(O)N[C@@H](O1)[NH] CCc1oc(=N)[nH]c1O 3.006653 |
| 30951 CCC1=C(O)OC(=N)O1 CCC1=C(O)O[C@H](O1)[NH] CCc1oc(=N)oc1O 3.630344 |
| 30953 CNC1=C(C)NC(=N)O1 CNC1=C(C)N[C@@H](O1)[NH] CNc1oc(=N)[nH]c1C 43.13088 |
| 30955 CNC1=C(C)OC(=N)N1 CNC1=C(C)O[C@H](N1)[NH] CNc1[nH]c(=N)oc1C 10.84003 |
| 30956 CNC1=C(C)OC(=N)O1 CNC1=C(C)O[C@H](O1)[NH] CNc1oc(=N)oc1C 2.868798 |
| 30959 CNC1=C(N)NC(=N)O1 CNC1=C(N)N[C@H](O1)[NH] CNc1oc(=N)[nH]c1N 43.69425 |
| 30961 CNC1=C(N)OC(=N)N1 CNC1=C(N)O[C@@H](N1)[NH] CNc1[nH]c(=N)oc1N 10.19892 |
| 30962 CNC1=C(N)OC(=N)O1 CNC1=C(N)O[C@@H](O1)[NH] CNc1oc(=N)oc1N 10.16251 |
| 30967 CNC1=C(O)OC(=N)N1 CNC1=C(O)O[C@@H](N1)[NH] CNc1[nH]c(=N)oc1O 2.502025 |
| 30968 CNC1=C(O)OC(=N)O1 CNC1=C(O)O[C@H](O1)[NH] CNc1oc(=N)oc1O 3.106564 |
| 30973 COC1=C(C)OC(=N)N1 COC1=C(C)O[C@H](N1)[NH] COc1[nH]c(=N)oc1C 2.225251 |
| 30974 COC1=C(C)OC(=N)O1 COC1=C(C)O[C@@H](O1)[NH] COc1oc(=N)oc1C 2.780078 |
| 30977 COC1=C(N)NC(=N)O1 COC1=C(N)N[C@@H](O1)[NH] COc1oc(=N)[nH]c1N 2.880626 |
| 30980 COC1=C(N)OC(=N)O1 COC1=C(N)O[C@@H](O1)[NH] COc1oc(=N)oc1N 10.10609 |
| 30984 COC1=C(O)OC(=N)O1 COC1=C(O)O[C@@H](O1)[NH] COc1oc(=N)oc1O 2.899114 |
| 30986 NC1=C(CO)NC(=N)O1 OCC1=C(N)O[C@@H](N1)[NH] OCc1[nH]c(=N)oc1N 41.79491 |
| 30989 NC1=C(CO)OC(=N)N1 OCC1=C(N)N[C@@H](O1)[NH] OCc1oc(=N)[nH]c1N 14.44310 |
| 30990 NC1=C(CO)OC(=N)O1 OCC1=C(N)O[C@@H](O1)[NH] OCc1oc(=N)oc1N 27.23157 |
| 30993 NCC1=C(N)OC(=N)N1 NCC1=C(N)O[C@@H](N1)[NH] NCc1[nH]c(=N)oc1N 43.60627 |
| 30994 [NH3+]CC1=C(O)[N-]C(=N)O1 [NH]c1nc(c(o1)[CH2])O.N [NH3]Cc1oc(nc1O)[NH] 41.86435 |
| 30995 [NH3+]CC1=C([O-])NC(=O)O1 O=C1OC(=C)C(=O)N1.N [NH3]C[C]1OC(=O)NC1=O 23.74866 |
| 30996 [NH3+]CC1=C([O-])OC(=O)O1 O=C1OC(=O)C(=C)O1.N [NH3]C[C]1OC(=O)OC1=O 44.51848 |
| 30998 OCC1=C(O)OC(=N)O1 OCC1=C(O)O[C@H](O1)[NH] OCc1oc(=N)oc1O 41.99250 |
| 31000 CC1=C(C[NH3+])C=C([O-])O1 [CH2]C(=C[C][O])C(=O)C.N [NH3]CC1=C(C)OC(=O)[CH]1 55.37594 |
| 31007 CC1=CC(C[NH3+])=C([O-])O1 NCc1cc(oc1O)C CC1=C[C](C(=O)O1)C[NH3] 41.25507 |
| 31013 CC1=NC(C[NH3+])=C([O-])O1 CC1=NC(=C)C(=O)O1.N CC1=N[C](C(=O)O1)C[NH3] 26.15386 |
| 31107 NC1=C(C[NH3+])C=C([O-])O1 [CH2]C(=C[C][O])C(=O)N.N [NH3]CC1=C(N)OC(=O)[CH]1 56.63340 |
| 31109 NC1=CC(C[NH3+])=C([O-])O1 NC1=CC(=C)C(=O)O1.N [NH3]C[C]1C=C(OC1=O)N 37.57462 |
| 31110 NC1=NC(C[NH3+])=C([O-])O1 NC1=NC(=C)C(=O)O1.N [NH3]C[C]1N=C(OC1=O)N 32.53230 |
| 31111 [NH3+]CC1=C([O-])OC(O)=C1 OC1=CC(=C)C(=O)O1.N [NH3]C[C]1C=C(OC1=O)O 25.89707 |
| 31112 [NH3+]CC1=C([O-])OC(O)=N1 OC1=NC(=C)C(=O)O1.N [NH3]C[C]1N=C(OC1=O)O 24.46045 |
| 31115 CC1=C(C[NH3+])C([O-])=CO1 NCc1c(C)occ1O [NH3]Cc1c(C)occ1[O] 10.62566 |
| 31125 CC1=COC([O-])=C1C[NH3+] NCc1c(O)occ1C [NH3]C[C]1C(=COC1=O)C 14.54019 |
| 31170 NC1=C(C[NH3+])C([O-])=CO1 NCc1c(N)occ1O [NH3]Cc1c(N)occ1[O] 15.98069 |
| 31171 NC1=COC([O-])=C1C[NH3+] NC1=C([CH2])C(=O)O[CH]1.N [NH3]C[C]1C(=COC1=O)N 40.57798 |
| 31344 CCC1=CC(=N)N=CN1 CC[C@H]1NC=NC(=C1)[NH] CCc1cc(=N)nc[nH]1 33.73444 |
| 31345 CCC1=CC(=N)N=CO1 CC[C@H]1OC=NC(=C1)[NH] CCc1cc(=N)nco1 8.211499 |
| 31351 CCC1=NC(=N)N=CN1 CC[C@H]1NC=NC(=N1)[NH] CCc1nc(=N)nc[nH]1 2.694817 |
| 31352 CCC1=NC(=N)N=CO1 CCC1=N[C@@H](N=CO1)[NH] CCc1nc(=N)nco1 5.948611 |
| 31356 CNC1=CC(=N)N=CO1 CN[C@@H]1OC=NC(=C1)[NH] CNc1cc(=N)nco1 2.781719 |
| 31361 CNC1=NC(=N)C=CO1 CN[C@H]1OC=CC(=N1)[NH] CNC1=NC(=CCO1)[NH] 2.653724 |
| 31362 CNC1=[NH+]C(=N)N=C[N-]1 CN[C@@H]1NC(=NC=N1)[NH] CNc1ncnc(=N)[nH]1 2.938765 |
| 31363 CNC1=NC(=N)N=CO1 CN[C@@H]1OC=NC(=N1)[NH] CNc1nc(=N)nco1 2.923451 |
| 31369 COC1=CC(=N)N=CO1 CO[C@@H]1OC=NC(=C1)[NH] COc1cc(=N)nco1 2.638421 |
| 31374 COC1=NC(=N)C=CN1 COC1=NC(=CCN1)[NH] COc1nc(=N)cc[nH]1 2.012423 |
| 31375 COC1=NC(=N)C=CO1 COC1=NC(=CCO1)[NH] COc1nc(=N)cco1 9.357212 |
| 31376 COC1=NC(=N)N=CN1 CO[C@@H]1NC=NC(=N1)[NH] COc1nc(=N)nc[nH]1 2.557762 |
| 31377 COC1=NC(=N)N=CO1 COC1=N[C@H](N=CO1)[NH] COc1nc(=N)nco1 3.076103 |
| 31383 [NH3+]CC1=NC(=O)N=C[N-]1 NCc1ncnc(=O)[nH]1 [NH3]Cc1ncnc(=O)[nH]1 7.416175 |
| 31384 OCC1=CC(=N)N=CN1 [NH]C1=NCNC(=C1)CO [NH]C1=C[C@H](CO)NC=N1 8.616673 |
| 31389 OCC1=NC(=N)C=CN1 [NH]C1=N[C@@H](NC=C1)CO [NH]C1=CCNC(=N1)CO 47.84865 |
| 31391 OCC1=NC(=N)N=CN1 [NH]C1=N[C@@H](CO)NC=N1 OCc1nc(=N)nc[nH]1 31.23472 |
| 31392 OCC1=NC(=N)N=CO1 [NH][C@@H]1N=C(CO)OC=N1 OCc1nc(=N)nco1 2.777052 |
| 31395 CCC1=CC(=N)OC=C1 CC[C@H]1C=COC(=C1)[NH] CCc1ccoc(=N)c1 5.814708 |
| 31396 CCC1=CC(=N)OC=N1 CC[C@@H]1C=C([NH])OC=N1 CCc1cc(=N)ocn1 34.50508 |
| 31401 CCC1=NC(=N)NC=N1 CC[C@H]1N=C([NH])NC=N1 CCc1nc(=N)[nH]cn1 31.52896 |
| 31408 CNC1=CC(=N)OC=C1 CN[C@H]1C=COC(=C1)[NH] CNc1ccoc(=N)c1 2.574895 |
| 31409 CNC1=CC(=N)OC=N1 CN[C@H]1C=C([NH])OC=N1 CNc1cc(=N)ocn1 2.730540 |
| 31420 COC1=CC(=N)NC=N1 CO[C@H]1C=C([NH])NC=N1 COc1cc(=N)[nH]cn1 2.243635 |
| 31422 COC1=CC(=N)OC=N1 CO[C@H]1C=C([NH])OC=N1 COc1cc(=N)ocn1 2.669249 |
| 31434 NCC1=NC(=N)NC=N1 NC[C@H]1N=CNC(=N1)[NH] NCc1nc(=N)[nH]cn1 31.77815 |
| 31435 OCC1=CC(=N)OC=C1 OC[C@@H]1C=COC(=C1)[NH] OCc1ccoc(=N)c1 41.52664 |
| 31441 OCC1=NC(=N)NC=N1 [NH]C1=N[C@@H](N=CN1)CO OCc1nc(=N)[nH]cn1 43.55788 |
| 31503 CC1=C([O-])OC(C[NH3+])=C1 [CH2]C1=C[C](C(=O)O1)C.N C[C]1C=C(OC1=O)C[NH3] 32.76916 |
| 31599 [NH3+]CC1=CC(O)=C([O-])O1 C=C1OC(=O)C(=C1)O.N [NH3]CC1=C[C](C(=O)O1)O 23.70295 |
| 31625 CCC1=CN(C)C(=N)O1 CCC1=CN([C@H](O1)[NH])C CCc1cn(c(=N)o1)C 10.29336 |
| 31629 CN1C=C(CO)OC1=N CN1C=C(O[C@@H]1[NH])CO Cn1cc(oc1=N)CO 2.695939 |
| 31631 CNC1=CN(C)C(=N)O1 CNC1=CN([C@H](O1)[NH])C CNc1cn(c(=N)o1)C 9.536813 |
| 31633 COC1=CN(C)C(=N)O1 COC1=CN([C@@H](O1)[NH])C COc1cn(c(=N)o1)C 10.25416 |
| 32005 CCC1=CC=CC(=N)O1 CCC1=CCC=C(O1)[NH] CCc1cccc(=N)o1 8.347241 |
| 32017 CCC1=NC=NC(=N)N1 CC[C@@H]1NC(=NC=N1)[NH] CCc1ncnc(=N)[nH]1 2.393705 |
| 32018 CCC1=NC=NC(=N)O1 CC[C@@H]1OC(=NC=N1)[NH] CCC1=NCN=C(O1)[NH] 2.754594 |
| 32021 CNC1=CC=CC(=N)O1 CNC1=CCC=C(O1)[NH] CNc1cccc(=N)o1 8.710283 |
| 32035 COC1=CC=CC(=N)O1 COC1=CCC=C(O1)[NH] COc1cccc(=N)o1 2.726980 |
| 32053 OCC1=CC=CC(=N)O1 [NH]C1=CCC=C(O1)CO OCc1cccc(=N)o1 42.82098 |
| 32067 OCC1=NC=NC(=N)N1 [NH]C1=NC=N[C@@H](N1)CO OCc1ncnc(=N)[nH]1 45.66544 |
| 32068 OCC1=NC=NC(=N)O1 [NH]C1=NC=N[C@H](O1)CO [NH]C1=NCN=C(O1)CO 44.56350 |
| 32275 [NH3+]CC1=NC=NC=C1[O-] NCc1ncncc1O [NH3]Cc1ncncc1[O] 12.73128 |
| 32288 CCC1=CN=COC1=N CCC1=C([NH])OC=NC1 CCc1cncoc1=N 47.02151 |
| 32294 CNC1=CC=COC1=N CNC1=C([NH])OC=CC1 CNc1cccoc1=N 9.380028 |
| 32297 CNC1=CN=COC1=N CNC1=C([NH])OC=NC1 CNc1cncoc1=N 2.953426 |
| 32303 COC1=CC=COC1=N COC1=C([NH])OC=CC1 COc1cccoc1=N 2.712623 |
| 32305 COC1=CN=CNC1=N COC1=C([NH])NC=NC1 COc1cnc[nH]c1=N 2.733192 |
| 32307 COC1=CN=COC1=N COC1=C([NH])OC=NC1 COc1cncoc1=N 2.902300 |
| 32309 COC1=NC=CNC1=N COC1=C([NH])NCC=N1 COc1ncc[nH]c1=N 2.652594 |
| 32319 OCC1=NC=CNC1=N OCC1=C([NH])NCC=N1 OCc1ncc[nH]c1=N 49.78061 |
| 32324 CCC1=COC(=N)N1C CN1[C@H]([NH])OC=C1CC Cn1c(CC)coc1=N 9.153885 |
| 32326 CN1C(=N)OC=C1CN NCC1=CO[C@@H](N1C)[NH] Cn1c(CN)coc1=N 8.866792 |
| 32327 CN1C(=N)OC=C1CO CN1[C@H]([NH])OC=C1CO Cn1c(CO)coc1=N 2.379886 |
| 32332 COC1=COC(=N)N1C CN1[C@@H]([NH])OC=C1OC Cn1c(OC)coc1=N 42.29190 |
| 32346 CNC1=COC(=N)C=C1 CNC1=CC=C(OC1)[NH] CNC1=COC(=CC1)[NH] 2.370128 |
| 32352 COC1=CNC(=N)C=N1 COC1=NC=C(NC1)[NH] COc1c[nH]c(=N)cn1 2.161648 |
| 32356 COC1=COC(=N)C=C1 COC1=CC=C(OC1)[NH] COc1ccc(=N)oc1 2.480968 |
| 32362 OCC1=CNC(=N)C=N1 [NH]C1=CN=C(CN1)CO OCc1c[nH]c(=N)cn1 54.34818 |
| 32366 OCC1=COC(=N)C=C1 [NH]C1=CCC(=CO1)CO OCc1ccc(=N)oc1 9.252198 |
| 32410 CC1=C([O-])C(C[NH3+])=CO1 NCc1coc(c1O)C [NH3]Cc1coc(c1[O])C 7.810241 |
| 32464 NC1=C([O-])C(C[NH3+])=CO1 NCc1coc(c1O)N [NH3]Cc1coc(c1[O])N 34.00719 |
| 32543 CCC1=COC=NC1=N CCC1=C([NH])N=COC1 CCc1cocnc1=N 47.43553 |
| 32546 CNC1=CNC=NC1=N CNC1=CNCN=C1[NH] CNC1=C([NH])N=CNC1 9.754666 |
| 32552 COC1=CNC=NC1=N COC1=CNCN=C1[NH] COC1=C([NH])N=CNC1 2.228493 |
| 32559 OCC1=CNC=NC1=N OCC1=CNCN=C1[NH] OCC1=C([NH])N=CNC1 1.903324 |
| 32563 CCN1C(=N)OC=C1C CCN1[C@@H]([NH])OC=C1C CCn1c(C)coc1=N 6.457916 |
| 32564 CCN1C(=N)OC=C1N CCN1[C@@H]([NH])OC=C1N CCn1c(N)coc1=N 9.842097 |
| 32565 CCN1C(=N)OC=C1O CCN1[C@H]([NH])OC=C1O CCn1c(O)coc1=N 2.935210 |
| 32604 CCN1C=C(C)OC1=N CCN1C=C(O[C@H]1[NH])C CCn1cc(oc1=N)C 7.404911 |
| 32607 CCN1C=C(N)OC1=N CCN1C=C(O[C@H]1[NH])N CCn1cc(oc1=N)N 7.493793 |
| 32610 CCN1C=C(O)OC1=N CCN1C=C(O[C@H]1[NH])O CCn1cc(oc1=N)O 2.282467 |
| 32612 CCN1C=CC(=N)N=C1 CCN1CN=C(C=C1)[NH] CCN1CC=C(N=C1)[NH] 2.348576 |
| 32615 CCN1C=NC(=N)N=C1 CCN1CN=C(N=C1)[NH] CCn1cnc(=N)nc1 2.958105 |
| 32670 CCN1C=NC=NC1=N CCN1CN=CN=C1[NH] CCn1cncnc1=N 2.261926 |
| 32689 CCN=C1C=CNC=N1 CC[N]C1=NCNC=C1 CCN=c1cc[nH]cn1 25.86050 |
| 32692 CCN=C1N=CNC=N1 CC[N]C1=NCNC=N1 CCN=c1nc[nH]cn1 2.869689 |
| 32705 CCN=C1NC=NC=N1 CC[N]C1=NC=NCN1 CCN=c1ncnc[nH]1 2.862734 |
| 32760 C[NH2+]CC1=C([O-])C=CO1 C=C1OC=CC1=O.CN C[NH2]Cc1occc1[O] 40.50526 |
| 32813 C[NH2+]CC1=C([O-])OC=C1 CNCc1ccoc1O C[NH2]C[C]1C=COC1=O 8.001715 |
| 32814 C[NH2+]CC1=C([O-])OC=N1 O=C1OC=NC1=C.CN C[NH2]C[C]1N=COC1=O 25.28166 |
| 32826 [NH3+]CCC1=C([O-])OC=C1 NCCc1ccoc1O [NH3]CC[C]1C=COC1=O 19.87336 |
| 32827 [NH3+]CCC1=C([O-])OC=N1 NCCc1ncoc1O [NH3]CC[C]1N=COC1=O 20.40644 |
| 32866 C[NH2+]CC1=CC([O-])=CO1 O=C1[CH]OC(=C1)[CH2].CN C[NH2]Cc1cc(co1)[O] 46.56330 |
| 32885 [NH3+]CCC1=CC([O-])=CO1 [CH]C(=O)C=C(CCN)O [NH3]CCc1cc(co1)[O] 44.06119 |
| 32942 C[NH2+]CC1=CC=C([O-])O1 C=C1C=CC(=O)O1.NC C[NH2]CC1=C[CH]C(=O)O1 34.45955 |
| 32943 C[NH2+]CC1=CN=C([O-])O1 C=C1C=NC(=O)O1.CN C[NH2]C[C]1OC(=O)N=C1 21.33972 |
| 32964 [NH3+]CCC1=CC=C([O-])O1 NCC[C](C=C[C][O])O [NH3]CCC1=C[CH]C(=O)O1 45.91010 |
| 32965 [NH3+]CCC1=NC=C([O-])O1 NCCC(=N[CH][C][O])O [NH3]CCC1=N[CH]C(=O)O1 56.50659 |
| 33034 CCCC1=CNC(=N)O1 CCCC1=CN[C@H](O1)[NH] CCCc1c[nH]c(=N)o1 7.724638 |
| 33037 CCCC1=COC(=N)N1 CCCC1=CO[C@@H](N1)[NH] CCCc1coc(=N)[nH]1 2.141881 |
| 33038 CCCC1=COC(=N)O1 CCCC1=CO[C@H](O1)[NH] CCCc1coc(=N)o1 4.903968 |
| 33041 CCNC1=CNC(=N)O1 CCNC1=CN[C@H](O1)[NH] CCNc1c[nH]c(=N)o1 8.060031 |
| 33043 CCNC1=COC(=N)O1 CCNC1=CO[C@@H](O1)[NH] CCNc1coc(=N)o1 8.215461 |
| 33046 CCOC1=CNC(=N)O1 CCOC1=CN[C@@H](O1)[NH] CCOc1c[nH]c(=N)o1 2.865362 |
| 33049 CCOC1=COC(=N)N1 CCOC1=CO[C@@H](N1)[NH] CCOc1coc(=N)[nH]1 5.283359 |
| 33050 CCOC1=COC(=N)O1 CCOC1=CO[C@H](O1)[NH] CCOc1coc(=N)o1 8.169720 |
| 33053 COCC1=CNC(=N)O1 COCC1=CN[C@H](O1)[NH] COCc1c[nH]c(=N)o1 5.868039 |
| 33056 COCC1=COC(=N)N1 COCC1=CO[C@H](N1)[NH] COCc1coc(=N)[nH]1 8.925430 |
| 33057 COCC1=COC(=N)O1 COCC1=CO[C@@H](O1)[NH] COCc1coc(=N)o1 7.251157 |
| 33060 OCCC1=CNC(=N)O1 [NH][C@@H]1NC=C(O1)CCO OCCc1c[nH]c(=N)o1 12.36279 |
| 33063 OCCC1=COC(=N)N1 [NH][C@@H]1NC(=CO1)CCO OCCc1coc(=N)[nH]1 8.362135 |
| 33064 OCCC1=COC(=N)O1 [NH][C@H]1OC(=CO1)CCO OCCc1coc(=N)o1 8.973758 |
| 33101 C[NH2+]CC1=COC([O-])=C1 CNCC1=COC(=O)C1 C[NH2]CC1=COC(=O)[CH]1 8.677027 |
| 33102 C[NH2+]CC1=COC([O-])=N1 CNCc1coc(=O)[nH]1 C[NH2]Cc1coc(=O)[nH]1 8.861159 |
| 33115 [NH3+]CCC1=COC([O-])=C1 NCCC1=COC(=O)C1 [NH3]CCC1=COC(=O)[CH]1 15.32828 |
| 33116 [NH3+]CCC1=COC([O-])=N1 NCCc1coc(=O)[nH]1 [NH3]CCC1=NC(=O)O[CH]1 18.05502 |
| 33137 C[NH2+]CC1=COC=C1[O-] CNCc1cocc1O C[NH2]Cc1cocc1[O] 9.545774 |
| 33145 [NH3+]CCC1=COC=C1[O-] NCCc1cocc1O [NH3]CCc1cocc1[O] 16.73149 |
| 33174 CCCN1C=COC1=N CCCN1C=CO[C@H]1[NH] CCCn1ccoc1=N 9.004736 |
| 33177 OCCN1C=COC1=N [NH][C@@H]1OC=CN1CCO OCCn1ccoc1=N 7.210175 |
| 36995 C1=C2C3C4C1C1C4N3C21 [C]1[C@H]2[C@H]3[C@H]4[C@@H]1N1[C@@H]2[C [CH]1[C]2[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H 30.49321 |
| 36996 C1=C2C3C4C1N1C4C3C21 [C]1[C@@H]2[C@@H]3[C@@H]4[C@H]1N1[C@H]2[ [CH]1[C]2[C@H]3[C@H]4[C@@H]1N1[C@@H]2[C@ 33.15676 |
| 36997 C1=C2C3C4C2C2C1C2N34 C1=C[C]2[C@@H]3[C@H]1C=N[C@@H]3[CH]2 [CH]1[C]2[C@@H]3[C@@H]4[C@H]1[C@@H]4N1[C 29.59760 |
| 36999 C1=C2C3C4C3N3C1C3C24 C1=C[C]2[C@@H]3[C@H]1N=C[C@@H]3[CH]2 [CH]1[C]2[C@@H]3[C@@H]4[C@H]1N4[C@@H]1[C 29.32820 |
| 37079 C1C2=CC3C=C1C1C2N31 [CH]1[C]2C[C]3[CH][C@@H]1N1[C@@H]2[C@@H] [CH]1[C@@H]2[CH][C@@]34[C@@]1(C3)[C@@H]1 34.75090 |
| 37080 C1C2=CC3C=C1C1C3C21 C1[C]2[CH][C@H]3[CH][C]1[C@H]1[C@@H]2[C@ [CH]1[C@@H]2[CH][C@@]34[C@@]1(C3)[C@@H]1 30.09223 |
| 37081 C1C2=CC3N=C1N1C3C21 C1[C]2[CH][C@@H]3[N][C]1N1[C@H]2[C@H]31 [CH]1[C@@H]2[N][C@@]34[C@@]1(C3)[C@@H]1[ 29.62381 |
| 37082 N1C2=CC3N=C1C1C3C21 N1[C@]23[C@]41[C@@H]1[C@H]2[C@@H]1[C@@H] [N]1[C@H]2[CH][C@]34[C@]1(N3)[C@H]1[C@@H 32.85812 |
| 37604 C1C2C3C4=CCCC13C24 C1=C=C[C@@H]2[CH][C](CC1)C2 C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2[C@@H]3 32.38791 |
| 37605 C1C2C3C4=CCOC13C24 C=CC1=C[C@@H]2[C@H]1C(=O)C2 C1[CH][C]2[C@H]3[C@@]4(O1)[C@@H]2[C@@H]3 43.00007 |
| 37606 C1CC23OC4C2C(=C1)C34 O=C1CCC=C2[C@H]1C=C2 C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2[C@@H]3 43.00754 |
| 37607 C1N2C3C4=CCCC13C24 [CH]1CC[C]2[CH]N([CH][C]1)C2 C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2N3C4 37.79153 |
| 37608 C1N2C3C4=CCOC13C24 C=CC1=CN2[C@H]1C(=O)C2 C1[CH][C]2[C@H]3[C@@]4(O1)[C@@H]2N3C4 44.28754 |
| 37750 C1C2C3C=C4C=CC13C24 [CH]1[CH][C]2[C@H]3[C]1C[C@H]3C=C2 C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4C 35.25088 |
| 37751 C1N2C3C=C4C=CC13C24 [CH]1[CH][C]2[C@@H]3[C]1[CH][CH]N3C2 C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3N4C2 40.63586 |
| 37752 O1C2C3C=C4C=CC13C24 O=C1C=C[C]2[C@@H]1C=C[CH]2 C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4O 29.23172 |
| 37754 C1C2C3C=C4COC13C24 O=C1C[C@@H]2[C@H]1C(=C[CH]2)[CH2] C1O[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4C2 40.68787 |
| 37755 C1C2C3N=C4OCC13C24 C=C1C[C@@H]2[C@H]1C(=O)N=C2 O1C[C@@]23[C@@H]4[C]1[N][C@H]3[C@@H]4C2 32.05330 |
| 37757 C1N2C3C=C4COC13C24 O=C1CN2[C@H]1C(=C[CH]2)[CH2] C1O[C@@]23[C@@H]4[C]1[CH][C@H]3N4C2 41.27212 |
| 37758 C1NC2=NC3C4NC13C24 [NH][C]1CNC2=NC=C[C@@H]12 N1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4N2 41.45262 |
| 37759 C1NC2=NC3C4OC13C24 O=C1CNC2=NC=C[C@@H]12 N1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4O2 45.56318 |
| 37760 C1OC2=NC3C4NC13C24 C=C1N[C@H]2[C@@H]1C(=O)N=C2 O1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4N2 35.94141 |
| 37761 C1OC2=NC3C4OC13C24 O=C1COC2=NC=C[C@@H]12 O1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4O2 45.82565 |
| 37843 C1N=C2NC3C4OC13C24 C1[N][C]2[C@H](C1=O)C=CN2 [N]1C[C@]23[C@H]4[C]1N[C@@H]3[C@H]4O2 46.43570 |
| 37845 C1N=C2OC3C4OC13C24 C1[N][C]2[C@H](C1=O)C=CO2 [N]1C[C@]23[C@H]4[C]1O[C@@H]3[C@H]4O2 47.09021 |
| 37991 C1C2C=C3C=C1C1C2C31 C=C1[CH][C]2[C@@H]3[C@H]1[C@@H]3C=C2 C1[C@@H]2[CH][C@@]34[C@@]1([CH]3)[C@@H]1 40.14814 |
| 37992 C1C2C=C3C=C1C1C3N21 C=C1[CH][C]2[C@H]([CH]1)[N]C=C2 C1[C@@H]2[CH][C@@]34[C@@]1([CH]3)[C@@H]1 46.35936 |
| 37993 C1C2N=C3C=C1C1C2N31 C=C1[CH][C]2N3[C@H]1[C@@H]3[CH][N]2 C1[C@@H]2[N][C@@]34[C@@]1([CH]3)[C@@H]1[ 42.66904 |
| 38078 C1C2C3OC4C=CC2C134 C1=CCC2=CO[C@@H]2C=C1 C1=C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2C 44.36467 |
| 38079 C1C2C=CC3C4CC23C14 C=C1[C@@H]2C=CC=C[C@H]1C2 C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C 39.87259 |
| 38080 C1C2C=CC3C4CC23N14 C1=CC[C]2[C@@H](C=C1)C[N]2 C1=C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4 46.78807 |
| 38081 C1C2C=CC3C4OC23C14 O=C1[C@@H]2C=CC=C[C@H]1C2 C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O 37.31745 |
| 38082 C1C2C=CC3N4CC23C14 C=C1[C@H]2C=CC=N[C@@H]1C2 C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3N2C4 44.05535 |
| 38083 N1C2C=CC3C4NC23C14 C1=CN[C@H]2[C@@H](C=C1)N[C]2 C1=C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2N 40.65217 |
| 38084 N1C2C=CC3C4OC23C14 C1=COC2=CN[C@@H]2C=C1 C1=C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O 46.91538 |
| 38085 O1C2C=CC3C4OC23C14 O=C1[C@@H]2C=CC=C[C@H]1O2 C1=C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O 32.23757 |
| 38175 C1C2C=CCCC=CC12 C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)C2 C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)C 45.66966 |
| 38176 C1C2C=CCOC=NC12 C1[CH][CH][C@@H]2C[C@@H]2N=CO1 C1O[C@H]2[C@@H]1[CH][C@H]1[C@@H]([N]2)C1 43.85176 |
| 38177 C1CC=CC2NC2C=C1 C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)N2 C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)N 43.50925 |
| 38178 C1CC=CC2OC2C=C1 C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)O2 C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)O 25.07226 |
| 38196 C1C2CC11C=CC3C1N23 C1=CC=N[C@@H]2C[C]([CH]1)C2 C1=C[C@]23[C@H]4[C@@H]1N4[C@H](C2)C3 42.52178 |
| 38197 C1C2CC11C=CC3C2C13 C1=C[CH][C]2C[C@@H](C=C1)C2 C1=C[C@]23[C@H]4[C@@H]1[C@H]4[C@H](C2)C3 34.56866 |
| 38199 C1C2OC11C=CC3C2C13 C1=C[CH][C]2C[C@H](C=C1)O2 C1=C[C@@]23[C@H]4[C@@H]1[C@H]4[C@@H](C2) 29.66623 |
| 38361 C1C2CC1OC=NCC2 C1N=CO[C@H]2C[C@@H](C1)C2 [N]1CC[C@@H]2C[C@H](O[CH]1)C2 43.98302 |
| 38365 C1C2CN1CCN=CO2 C1=NCCN2C[C@@H](O1)C2 [N]1[CH]O[C@@H]2CN(CC1)C2 40.88287 |
| 39169 C1C2C3OC4CCN2C134 O=C[C@@H]1C[C]2N1CC[CH]2 C1CN2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C4 43.64708 |
| 39170 C1C2C3OC4COC2C134 C1=CCC2=COC[C@H]2O1 C1O[C@@H]2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C 38.53273 |
| 39172 C1C2CCC3C4CC23N14 C1=CC[C]2[C@@H](CC1)C[N]2 C1C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4 36.38934 |
| 39173 C1C2CCC3C4OC23C14 O=C1[C@H]2CCC=C[C@@H]1C2 C1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4 38.07644 |
| 39175 C1C2COC3C4CC23C14 C=C1[C@H]2COC=C[C@@H]1C2 C1O[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C4 47.92313 |
| 39176 C1C2COC3C4CC23N14 C1=CC[C]2[C@@H](CO1)C[N]2 C1O[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4 48.36982 |
| 39177 C1C2COC3C4OC23C14 O=C1[C@H]2COC=C[C@@H]1C2 C1O[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4 46.96629 |
| 39178 C1C2N3CC22C3CCN12 C1=NCC2=CCCN2C1 C1C[C@@H]2[C@]34N1C[C@H]3N2C4 43.37258 |
| 39179 C1C2OCC3C4CC23C14 C=C1[C@H]2OCC=C[C@@H]1C2 O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C4 41.89987 |
| 39180 C1C2OCC3C4CC23N14 C1=CC[C]2[C@@H](OC1)C[N]2 O1C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4 42.89578 |
| 39181 C1C2OCC3C4OC23C14 C1=COC2=CC[C@@H]2OC1 O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4 48.97496 |
| 39182 C1C2OCC3N4CC23C14 C1=NCC2=CC[C@@H]2OC1 O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3N2C4 40.56408 |
| 39183 C1CC2C3NC22C1OC32 C1=CNC2=CO[C@@H]2CC1 C1C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2N4 47.88088 |
| 39184 C1CC2C3OC22C1NC32 O=C1[C@H]2CCC=C[C@@H]1N2 C1C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O4 37.22983 |
| 39185 C1CC2C3OC22C1OC32 O=C1[C@H]2CCC=C[C@@H]1O2 C1C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O4 35.93523 |
| 39186 C1OC2C3NC22C1NC32 C1=CNC2=CN[C@@H]2CO1 C1O[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2N4 52.78006 |
| 39187 C1OC2C3NC22C1OC32 C1=CNC2=CO[C@@H]2CO1 C1O[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2N4 49.46163 |
| 39188 C1OC2C3OC22C1NC32 O=C1[C@H]2COC=C[C@@H]1N2 C1O[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O4 46.18716 |
| 39189 C1OC2C3OC22C1OC32 O=C1[C@H]2COC=C[C@@H]1O2 C1O[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O4 49.20654 |
| 41211 C1CC23CC4(CCC24)C13 C1[CH][C]2CC[CH][C](C1)C2 C1C[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3CC1 36.18193 |
| 41212 C1CC23CC4(CCN24)C13 C1[CH][C]2CC[N][C](C1)C2 C1C[C@@]23[C@H]1[C@@]1(C2)N3CC1 29.80623 |
| 41213 C1CC23CC4(COC24)C13 C1[CH][C]2CO[CH][C](C1)C2 C1C[C@@]23[C@H]1[C@@]1(C2)[C@H]3OC1 37.56348 |
| 41215 C1CC23CC4(OCC24)C13 C1C[C]2[CH]CO[C]([CH]1)C2 C1C[C@@]23[C@H]1[C@@]1(C2)[C@H]3CO1 38.37384 |
| 41216 C1CC23NC4(COC24)C13 [NH][C]1CC[CH][C]2[C@H]1OC2 C1C[C@@]23[C@H]1[C@@]1(N2)[C@H]3OC1 47.93627 |
| 41217 C1CC23OC4(CCC24)C13 O=C1CCC=C2[C@H]1CC2 C1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3CC1 38.65422 |
| 41218 C1CC23OC4(CNC24)C13 O=C1CCC=C2[C@H]1NC2 C1C[C@@]23[C@H]1[C@@]1(O2)[C@H]3NC1 41.37886 |
| 41219 C1CC23OC4(COC24)C13 O=C1CC[CH][C]2[C@H]1OC2 C1C[C@@]23[C@H]1[C@@]1(O2)[C@H]3OC1 45.38806 |
| 41220 C1NC2C11OC22CNC12 O=C1CN[CH][C]2[C@H]1NC2 N1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3NC1 48.43862 |
| 41221 C1NC2C11OC22COC12 O=C1CO[CH][C]2[C@H]1NC2 N1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3OC1 45.66919 |
| 41222 C1OC23CC4(COC24)C13 C=C[C@]12CC(=O)[C@@H]2OC1 C1O[C@@]23[C@H]1[C@@]1(C2)[C@H]3OC1 35.20985 |
| 41223 C1OC23CC4(OCC24)C13 C=C1OCC=C2[C@H]1CO2 C1O[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3CO1 53.90984 |
| 41224 C1OC2C11CC22COC12 O1[CH][C]2CO[CH][C](C1)C2 O1C[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3OC1 44.56074 |
| 41225 C1OC2C11NC22COC12 O1[CH][C]2CO[CH][C](C1)N2 O1C[C@@]23[C@@H]1[C@@]1(N2)[C@@H]3OC1 16.60610 |
| 41226 C1OC2C11OC22COC12 O=C1CO[CH][C]2[C@H]1OC2 O1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3OC1 47.64261 |
| 42058 C1CC=CC=CC#CC1 C1=CC=CC#CCCC1 C1CCC=C[CH]C=[C][C]1 45.22037 |
| 42059 C1OCC#CC=CC=C1 C1C=C[CH]C=C=[C]CO1 C1OCC=C[CH]C=[C][C]1 32.86606 |
| 42065 C1CC#CCOCC=C1 [CH]1[CH]CCC#CCOC1 [CH]1CC[C][C]COC[CH]1 49.35752 |
| 42223 N=C(C#N)N1C2CCC12 [NH][C](N1[C@@H]2[C@H]1CC2)C#N N#CC(=N)N1[C@@H]2[C@H]1CC2 2.947155 |
| 42244 N=C(C#C)N1CC1C#C C#C[C](N1C[C@H]1C#C)[NH] C#C[C@@H]1CN1C(=N)C#C 34.10575 |
| 42245 N=C(C#C)N1CC1C#N C#C[C](N1C[C@H]1C#N)[NH] N#C[C@@H]1CN1C(=N)C#C 5.759889 |
| 42246 N=C(C#N)N1CC1C#C C#C[C@@H]1CN1[C](C#N)[NH] C#C[C@@H]1CN1C(=N)C#N 5.472963 |
| 42247 N=C(C#N)N1CC1C#N N#C[C](N1C[C@H]1C#N)[NH] N#C[C@@H]1CN1C(=N)C#N 5.327270 |
| 42479 O=C([N-]CC1C[NH2+]1)C#N C([C@H]1CN1)NC(=O)C#N C([C@H]1C[NH2]1)[N]C(=O)C#N 8.228603 |
| 43210 O=C1C2C[NH2+]C2[C-]1C#N NC[C@H]1C=C(C1=O)C#N N#C[C]1C(=O)[C@@H]2[C@H]1[NH2]C2 44.00364 |
| 43241 O=C1C=C2C3C4C3N1C24 [O][C]C=C1[CH][C@@H]2[C@H]1[N][CH]2 O=C1[CH][C]2[C@@H]3N1[C@@H]1[C@H]2[C@H]3 46.77753 |
| 43243 O=C1C=C2C=CC3C2N13 O=C1[CH][C]2[C@H]([N]1)C=C[CH]2 O=C1[CH][C]2[C@@H]3N1[C@@H]3C=C2 34.97607 |
| 43420 O=C1C=CCCNC=C1 O=C1C=CCCNC=C1 O=C1[CH][CH]NCCC=C1 39.30829 |
| 43520 N=C1NC(=[NH2+])N[C-]1C#N N#CC1=C([NH])N[C@@H](N1)N N[C@H]1N[C@@H](C(=N)N1)C#N 22.57281 |
| 44405 O=C1CN2C3CC12C=C3 O=C1CN2[C@@]31C=C[C@@H]2C3 [O][C@]12C[N@@]32[C@@]21C=C[C@@H]3C2 35.99806 |
| 44531 O=C1N[C-]2C3[NH2+]C3C2=C1 O=C1NC2=C[C@H](C2=C1)N O=C1N[C]2[C]([CH]1)[C@H]1[C@@H]2[NH2]1 39.41738 |
| 45545 O=C1O[C-]2CC[NH2+]C2=C1 [O][C][CH][C]1[NH2]CCC1=O O=C1[CH]C2=C(O1)CC[NH2]2 49.20837 |
| 45927 N=C1NC(=[NH2+])N[CH-]C1=O [NH][C]1N[C](N)N[CH]C1=O N[C@@H]1NC(=N)C(=CN1)[O] 59.82448 |
| 48089 N=C(C=O)N1C2CCC12 O=C[C](N1[C@@H]2[C@H]1CC2)[NH] O=CC(=N)N1[C@@H]2[C@H]1CC2 14.34611 |
| 48100 N=C(C=O)N1CC1C#C [NH][C](N1C[C@H]1C#C)C=O C1[C@H](N1C(=N)C=O)C#C 32.97996 |
| 48101 N=C(C=O)N1CC1C#N [NH][C](N1C[C@H]1C#N)C=O C1[C@H](N1C(=N)C=O)C#N 32.80049 |
| 49350 N=CN1C(C#C)C1C#C [NH][CH]N1[C@H]([C@H]1C#C)C#C N=CN1[C@H]([C@H]1C#C)C#C 33.68465 |
| 49351 N=CN1C(C#C)C1C#N [NH][CH]N1[C@@H]([C@@H]1C#C)C#N N=CN1[C@@H]([C@@H]1C#C)C#N 38.83765 |
| 49352 N=CN1C(C#N)C1C#N [NH][CH]N1[C@H]([C@H]1C#N)C#N N=CN1[C@H]([C@H]1C#N)C#N 45.95579 |
| 49359 N=CN1C(C=O)C1C#C O=C[C@H]1[C@H](N1[CH][NH])C#C O=C[C@H]1[C@H](N1C=N)C#C 36.05648 |
| 49360 N=CN1C(C=O)C1C#N O=C[C@H]1[C@H](N1[CH][NH])C#N O=C[C@H]1[C@H](N1C=N)C#N 39.47408 |
| 49365 N=CN1C(C=O)C1C=O [NH][CH]N1[C@H]([C@H]1C=O)C=O O=C[C@@H]1[C@@H](N1C=N)C=O 44.94894 |
| 49481 O=C[C-]1C2CC([NH2+]2)C1=O O=CC1=CC[C@H](C1=O)N O=C[C]1[C@@H]2C[C@H](C1=O)[NH2]2 21.86887 |
| 49673 N=C1OCC2C1N2C=O O=CN1[C@H]2[C@@H]1CO[C]2[NH] O=CN1[C@H]2[C@@H]1COC2=N 10.41841 |
| 49674 N=CN1C2COC(=O)C12 [NH][CH]N1[C@H]2[C@@H]1COC2=O N=CN1[C@H]2[C@@H]1COC2=O 11.54277 |
| 49687 N=CN1C2CCC12C#N [NH][CH]N1[C@@H]2[C@@]1(C#N)CC2 N=CN1[C@@H]2[C@@]1(C#N)CC2 38.76799 |
| 49699 O=C[C-]1C2C[NH2+]C12C=O NC[C@@H]1C(=C1C=O)C=O [O]C=C1[C@@H]2[C@@]1(C=O)[NH2]C2 40.42198 |
| 49700 O=C[C-]1C2[NH2+]CC12C=O O=CC1=C[C@]1(CN)C=O [O]C=C1[C@@H]2[C@@]1(C=O)C[NH2]2 53.79045 |
| 49704 O=C[C-]1C2C[NH2+]C1C2=O NC[C@H]1C(=O)C=C1C=O [O]C=C1[C@@H]2[NH2]C[C@H]1C2=O 46.34213 |
| 49942 N=CN1CC1(C#C)C#C [NH][CH]N1CC1(C#C)C#C N=CN1CC1(C#C)C#C 9.707285 |
| 49943 N=CN1CC1(C#C)C#N [NH][CH]N1C[C@]1(C#C)C#N N=CN1C[C@]1(C#C)C#N 41.42267 |
| 49944 N=CN1CC1(C#N)C#N [NH][CH]N1CC1(C#N)C#N N=CN1CC1(C#N)C#N 41.55842 |
| 49957 N=CN1CC1(C=O)C#C [NH][CH]N1C[C@]1(C=O)C#C N=CN1C[C@]1(C=O)C#C 10.51828 |
| 49958 N=CN1CC1(C=O)C#N [NH][CH]N1C[C@]1(C=O)C#N N=CN1C[C@]1(C=O)C#N 10.80399 |
| 49967 N=CN1CC1(C=O)C=O [NH][CH]N1CC1(C=O)C=O N=CN1CC1(C=O)C=O 9.619496 |
| 50014 N=C1OCC11CN1C=O [NH][C]1OC[C@]21CN2C=O C1N([C@@]21COC2=N)C=O 6.821555 |
| 50017 N=CN1CC11COC1=O [NH][CH]N1C[C@]21COC2=O C1N([C@@]21COC2=O)C=N 12.83058 |
| 50056 N=C(C#N)N1CC1C=O [NH][C](C#N)N1C[C@H]1C=O C1[C@H](N1C(=N)C#N)C=O 9.307953 |
| 50067 N=C(C=O)N1CC1C=O O=C[C](N1C[C@H]1C=O)[NH] O=C[C@@H]1CN1C(=N)C=O 15.19813 |
| 50833 O=C[CH-]C(=O)C1CC[NH2+]1 OC(=CC=O)[C@H]1CCN1 [CH](C(=O)[C@H]1CC[NH2]1)C=O 19.84838 |
| 51300 [NH2+]=CNC1=CN[CH-]C1=O NC=Nc1c[nH]cc1O [O]c1c[nH]cc1NC=[NH2] 7.807473 |
| 52008 [NH2+]=CNC[C-](C#N)C#N N#CC(=C)C#N.NC=N [NH2]=CNC[C](C#N)C#N 30.99928 |
| 52217 N=COCC1CN1C=O [NH][CH]OC[C@H]1CN1C=O N=COC[C@H]1CN1C=O 13.49390 |
| 52544 CC#CC(=O)NC(N)=N CC#CC(=O)NC(=N)N CC#CC(=O)NC(=[NH2])[NH] 11.44857 |
| 52606 CC#CC(C)([NH3+])C([O-])=O C[C@](C(=O)O)(C#CC)N C[C@](C(=O)[O])(C#CC)[NH3] 15.74243 |
| 52701 CC#CC([NH3+])CC([O-])=O CC#C[C@H](CC(=O)O)N CC#C[C@H](CC(=O)[O])[NH3] 7.593436 |
| 53466 CC#CCC(=O)C(N)=N CC#CCC(=O)C(=N)N CC#CCC(=O)C(=[NH2])[NH] 3.002674 |
| 53496 CC#CCC([NH3+])C([O-])=O CC#CC[C@H](C(=O)O)N CC#CC[C@H](C(=O)[O])[NH3] 11.29601 |
| 53686 CC#CC[NH2+]CC([O-])=O CC#CCNCC(=O)O CC#CC[NH2]CC(=O)[O] 31.94328 |
| 53730 CC(C)([NH3+])C#CC([O-])=O OC(=O)C#CC(N)(C)C [O]C(=O)C#CC([NH3])(C)C 11.33889 |
| 53740 [NH3+]C1(CC1)C#CC([O-])=O OC(=O)C#CC1(N)CC1 [O]C(=O)C#CC1([NH3])CC1 10.97715 |
| 53747 [O-]C(=O)C#CC1CC[NH2+]1 OC(=O)C#C[C@H]1CCN1 [O]C(=O)C#C[C@H]1CC[NH2]1 34.18386 |
| 53748 [O-]C(=O)C#CC1C[NH2+]C1 OC(=O)C#CC1CNC1 [O]C(=O)C#CC1C[NH2]C1 11.53316 |
| 53769 [O-]C(=O)C#CCNC=[NH2+] NC=NCC#CC(=O)O [O]C(=O)C#CCNC=[NH2] 53.18756 |
| 53772 NC(=N)C(=O)C#CC#C NC(=N)C(=O)C#CC#C [NH]C(=[NH2])C(=O)C#CC#C 1.911400 |
| 53773 NC(=N)C(=O)C#CC#N NC(=N)C(=O)C#CC#N [NH]C(=[NH2])C(=O)C#CC#N 1.878307 |
| 53777 NC(=N)C(=O)C#CC=O NC(=N)C(=O)C#CC=O [NH]C(=[NH2])C(=O)C#CC=O 1.947467 |
| 53781 NC(=N)C(=O)C(=O)C#C C#CC(=O)C(=O)C(=N)N C#CC(=O)C(=O)C(=[NH2])[NH] 36.28468 |
| 53782 NC(=N)C(=O)C(=O)C#N N#CC(=O)C(=O)C(=N)N N#CC(=O)C(=O)C(=[NH2])[NH] 37.31975 |
| 53786 NC(=N)C(=O)C(=O)C=O O=CC(=O)C(=O)C(=N)N O=CC(=O)C(=O)C(=[NH2])[NH] 38.50084 |
| 53790 CC(C)(C)C(=O)C(N)=N O=C(C(C)(C)C)C(=N)N O=C(C(C)(C)C)C(=[NH2])[NH] 8.863984 |
| 53792 CC(C)(O)C(=O)C(N)=N O=C(C(O)(C)C)C(=N)N O=C(C(O)(C)C)C(=[NH2])[NH] 2.974688 |
| 53798 CC1(CC1)C(=O)C(N)=N O=C(C1(C)CC1)C(=N)N O=C(C1(C)CC1)C(=[NH2])[NH] 5.311463 |
| 53800 CC1(CN1)C(=O)C(N)=N C[C@]1(CN1)C(=O)C(=N)N C[C@]1(CN1)C(=O)C(=[NH2])[NH] 9.915267 |
| 53802 CC1(CO1)C(=O)C(N)=N C[C@]1(CO1)C(=O)C(=N)N C[C@]1(CO1)C(=O)C(=[NH2])[NH] 2.916008 |
| 53804 NC(=N)C(=O)C1(O)CC1 O=C(C1(O)CC1)C(=N)N O=C(C1(O)CC1)C(=[NH2])[NH] 4.443011 |
| 53811 NC(=N)C(=O)C1CCC1 O=C(C(=N)N)C1CCC1 O=C(C(=[NH2])[NH])C1CCC1 10.11414 |
| 53812 NC(=N)C(=O)C1CCO1 NC(=N)C(=O)[C@H]1CCO1 [NH]C(=[NH2])C(=O)[C@H]1CCO1 49.66131 |
| 53813 NC(=N)C(=O)C1COC1 O=C(C(=N)N)C1COC1 O=C(C(=[NH2])[NH])C1COC1 10.12425 |
| 53814 NC(=N)C(=O)N1CCC1 O=C(C(=N)N)N1CCC1 O=C(C(=[NH2])[NH])N1CCC1 5.861766 |
| 53822 [O-]C(=O)C(=O)C1C[NH2+]C1 O=C(C(=O)O)C1CNC1 O=C(C(=O)[O])C1C[NH2]C1 38.16428 |
| 53831 NC(=N)C(=O)CC1CC1 O=C(C(=N)N)CC1CC1 O=C(C(=[NH2])[NH])CC1CC1 9.585342 |
| 53832 NC(=N)C(=O)CC1CN1 NC(=N)C(=O)C[C@H]1CN1 [NH]C(=[NH2])C(=O)C[C@H]1CN1 57.30574 |
| 53833 NC(=N)C(=O)CC1CO1 NC(=N)C(=O)C[C@H]1CO1 [NH]C(=[NH2])C(=O)C[C@H]1CO1 57.97882 |
| 53834 NC(=N)C(=O)CN1CC1 O=C(C(=N)N)CN1CC1 O=C(C(=[NH2])[NH])CN1CC1 10.44129 |
| 53835 NC(=N)C(=O)NC1CC1 O=C(C(=N)N)NC1CC1 O=C(C(=[NH2])[NH])NC1CC1 7.418718 |
| 53836 NC(=N)C(=O)OC1CC1 O=C(C(=N)N)OC1CC1 O=C(C(=[NH2])[NH])OC1CC1 2.784699 |
| 53855 NC(=N)C(=O)CCC#C NC(=N)C(=O)CCC#C [NH]C(=[NH2])C(=O)CCC#C 10.44644 |
| 53856 NC(=N)C(=O)CCC#N NC(=N)C(=O)CCC#N [NH]C(=[NH2])C(=O)CCC#N 2.022336 |
| 53857 NC(=N)C(=O)NCC#C NC(=N)C(=O)NCC#C [NH]C(=[NH2])C(=O)NCC#C 7.460949 |
| 53858 NC(=N)C(=O)NCC#N NC(=N)C(=O)NCC#N [NH]C(=[NH2])C(=O)NCC#N 14.44677 |
| 53859 NC(=N)C(=O)OCC#C NC(=N)C(=O)OCC#C [NH]C(=[NH2])C(=O)OCC#C 10.95752 |
| 53860 NC(=N)C(=O)OCC#N NC(=N)C(=O)OCC#N [NH]C(=[NH2])C(=O)OCC#N 32.62154 |
| 53878 NC(=N)C(=O)CCC=O NC(=N)C(=O)CCC=O [NH]C(=[NH2])C(=O)CCC=O 10.84526 |
| 53879 NC(=N)C(=O)CNC=O NC(=N)C(=O)CNC=O [NH]C(=[NH2])C(=O)CNC=O 15.32328 |
| 53880 NC(=N)C(=O)COC=N [NH][CH]OCC(=O)C(=N)N N=COCC(=O)C(=[NH2])[NH] 40.12835 |
| 53881 NC(=N)C(=O)COC=O NC(=N)C(=O)COC=O [NH]C(=[NH2])C(=O)COC=O 11.44299 |
| 53882 NC(=N)C(=O)NCC=O NC(=N)C(=O)NCC=O [NH]C(=[NH2])C(=O)NCC=O 11.09245 |
| 53883 NC(=N)C(=O)OCC=O NC(=N)C(=O)OCC=O [NH]C(=[NH2])C(=O)OCC=O 10.90119 |
| 53896 NC(=[NH2+])C(C#C)C([O-])=O C#C[CH]C(=[NH2])N.O=C=O C#C[C@@H](C(=O)[O])C(=[NH2])N 26.25868 |
| 53923 CC(C#N)(C#N)C(N)=N N#CC(C(=N)N)(C#N)C N#CC(C(=[NH2])[NH])(C#N)C 12.39526 |
| 53925 NC(=N)C(N)(C#C)C#N C#C[C@](C(=N)N)(C#N)N C#C[C@](C(=[NH2])[NH])(C#N)N 9.133682 |
| 53926 NC(=N)C(N)(C#N)C#N N#CC(C(=N)N)(C#N)N N#CC(C(=[NH2])[NH])(C#N)N 36.26872 |
| 53927 NC(=N)C(O)(C#C)C#C C#CC(C(=N)N)(C#C)O C#CC(C(=[NH2])[NH])(C#C)O 9.239165 |
| 53928 NC(=N)C(O)(C#C)C#N C#C[C@](C(=N)N)(C#N)O C#C[C@](C(=[NH2])[NH])(C#N)O 2.979907 |
| 53929 NC(=N)C(O)(C#N)C#N N#CC(C(=N)N)(C#N)O N#CC(C(=[NH2])[NH])(C#N)O 7.434716 |
| 53939 CC(C)(C(N)=[NH2+])C([O-])=O C[C](C(=[NH2])N)C.O=C=O NC(=[NH2])C(C(=O)[O])(C)C 26.73324 |
| 53941 CC(N)(C(N)=[NH2+])C([O-])=O NC(=[NH2])[C](N)C.O=C=O NC(=[NH2])[C@](C(=O)[O])(N)C 35.88409 |
| 53943 CC([NH3+])(C(N)=O)C([O-])=O NC(=O)[C]([NH3])C.O=C=O NC(=O)[C@](C(=O)[O])([NH3])C 49.08910 |
| 53944 CC(O)(C(N)=[NH2+])C([O-])=O C[C](C(=[NH2])N)O.O=C=O NC(=[NH2])[C@](C(=O)[O])(O)C 43.44961 |
| 53954 CC(C)(C1C[NH2+]1)C([O-])=O NCC=C(C)C.O=C=O [O]C(=O)C([C@@H]1[NH2]C1)(C)C 21.58864 |
| 53957 CC([NH3+])(C1CC1)C([O-])=O OC(=O)[C@@](C1CC1)(N)C [O]C(=O)[C@@](C1CC1)([NH3])C 15.01581 |
| 53958 CC([NH3+])(C1CN1)C([O-])=O C[C@](C(=O)O)([C@H]1CN1)N C[C@](C(=O)[O])([C@H]1CN1)[NH3] 15.97471 |
| 53959 CC([NH3+])(C1CO1)C([O-])=O C[C@](C(=O)O)([C@H]1CO1)N C[C@](C(=O)[O])([C@H]1CO1)[NH3] 50.21325 |
| 53969 CC([NH3+])(CC#C)C([O-])=O C[C@](C(=O)O)(CC#C)N C[C@](C(=O)[O])(CC#C)[NH3] 14.13170 |
| 53971 CC([NH3+])(CC#N)C([O-])=O C[C@](C(=O)O)(CC#N)N C[C@](C(=O)[O])(CC#N)[NH3] 14.58823 |
| 53980 CC(C)(NC=[NH2+])C([O-])=O NC=NC(C(=O)O)(C)C [NH2]=CNC(C(=O)[O])(C)C 17.08220 |
| 53991 NC(=N)C(O)(C=O)C#C NC(=N)[C@](C#C)(C=O)O [NH]C(=[NH2])[C@](C#C)(C=O)O 35.85389 |
| 53992 NC(=N)C(O)(C=O)C#N NC(=N)[C@](C#N)(C=O)O [NH]C(=[NH2])[C@](C#N)(C=O)O 38.72916 |
| 53998 NC(=N)C(O)(C=O)C=O O=CC(C(=N)N)(C=O)O O=CC(C(=[NH2])[NH])(C=O)O 35.35537 |
| 54013 CC(=N)N(C=O)C(N)=N O=CN(C(=N)N)C(=N)C O=CN(C(=[NH2])[NH])C(=N)C 12.47673 |
| 54016 CC(=O)N(C=N)C(N)=N N=CN(C(=O)C)C(=N)N N=CN(C(=O)C)C(=[NH2])[NH] 40.60644 |
| 54019 CC(=O)N(C=O)C(N)=N O=CN(C(=O)C)C(=N)N O=CN(C(=O)C)C(=[NH2])[NH] 47.49465 |
| 54021 NC(=N)N(C=N)C(N)=O N=CN(C(=O)N)C(=N)N N=CN(C(=O)N)C(=[NH2])[NH] 20.88940 |
| 54022 NC(=N)N(C=O)C(N)=N O=CN(C(=N)N)C(=N)N O=CN(C(=[NH2])[NH])C(=[NH2])[NH] 40.14135 |
| 54023 NC(=N)N(C=O)C(N)=O O=CN(C(=O)N)C(=N)N O=CN(C(=O)N)C(=[NH2])[NH] 10.45593 |
| 54033 NC(=N)N(C=O)C1CC1 O=CN(C(=N)N)C1CC1 O=CN(C(=[NH2])[NH])C1CC1 7.774418 |
| 54055 NC(=N)N(CC#C)C=O NC(=N)N(C=O)CC#C [NH]C(=[NH2])N(C=O)CC#C 10.15271 |
| 54056 NC(=N)N(CC#N)C=O NC(=N)N(C=O)CC#N [NH]C(=[NH2])N(C=O)CC#N 20.01199 |
| 54070 NC(=[NH2+])C([N-]C=O)C#N NC(=N)[C@H](C#N)NC=O NC(=[NH2])[C@H](C#N)[N]C=O 38.45853 |
| 54078 [O-]C(=O)C(NC=[NH2+])C#C [NH2]=C[NH]=CC#C.O=C=O [O]C(=O)[C@H](C#C)NC=[NH2] 46.91186 |
| 54079 [O-]C(=O)C(NC=[NH2+])C#N [NH2]=C[NH]=CC#N.O=C=O [O]C(=O)[C@H](C#N)NC=[NH2] 56.57772 |
| 54082 CC(=O)[C-](OC=[NH2+])C=O O=CC1=C(C)O[C@@H](O1)N N[CH]O[C](C(=O)C)C=O 49.05514 |
| 54085 NC(=N)N(CC=O)C=O O=CCN(C(=N)N)C=O O=CCN(C(=[NH2])[NH])C=O 20.92872 |
| 54099 CC1(C2CC1[NH2+]2)C([O-])=O OC(=O)[C@]1(C)[C@H]2C[C@@H]1N2 [O]C(=O)[C@]1(C)[C@H]2C[C@@H]1[NH2]2 10.22084 |
| 54108 [NH3+]C1(C2CC1C2)C([O-])=O OC(=O)[C@]1(N)[C@@H]2C[C@H]1C2 [O]C(=O)[C@]1([NH3])[C@@H]2C[C@H]1C2 10.91011 |
| 54109 NC1(C2CC1[NH2+]2)C([O-])=O OC(=O)[C@]1(N)[C@H]2C[C@@H]1N2 [O]C(=O)[C@]1(N)[C@H]2C[C@@H]1[NH2]2 11.92861 |
| 54110 [NH3+]C1(C2CC1O2)C([O-])=O OC(=O)[C@]1(N)[C@H]2C[C@@H]1O2 [O]C(=O)[C@]1([NH3])[C@H]2C[C@@H]1O2 7.738451 |
| 54111 OC1(C2CC1[NH2+]2)C([O-])=O OC(=O)[C@]1(O)[C@H]2C[C@@H]1N2 [O]C(=O)[C@]1(O)[C@H]2C[C@@H]1[NH2]2 15.04291 |
| 54123 [NH3+]C1(C2CCC12)C([O-])=O OC(=O)[C@]1(N)[C@@H]2[C@H]1CC2 [O]C(=O)[C@]1([NH3])[C@@H]2[C@H]1CC2 8.447944 |
| 54125 [NH3+]C1(C2COC12)C([O-])=O OC(=O)[C@@]1(N)[C@H]2[C@@H]1CO2 [O]C(=O)[C@@]1([NH3])[C@H]2[C@@H]1CO2 8.475382 |
| 54132 CC1(CC(=[NH2+])N1)C([O-])=O C[C@]1(C[C]([N]1)N)C(=O)O C[C@]1(C[C](N1)N)C(=O)[O] 15.02560 |
| 54145 CC1(C)CC1([NH3+])C([O-])=O OC(=O)[C@@]1(N)CC1(C)C [O]C(=O)[C@@]1([NH3])CC1(C)C 8.818659 |
| 54149 CC1([NH3+])CC1(C)C([O-])=O C[C@@]1(C[C@@]1(C)N)C(=O)O C[C@@]1(C[C@@]1(C)[NH3])C(=O)[O] 8.334949 |
| 54150 CC1([NH3+])CC1(N)C([O-])=O C[C@@]1(N)C[C@]1(N)C(=O)O C[C@@]1([NH3])C[C@]1(N)C(=O)[O] 10.60660 |
| 54151 CC1([NH3+])CC1(O)C([O-])=O C[C@@]1(N)C[C@]1(O)C(=O)O C[C@@]1([NH3])C[C@]1(O)C(=O)[O] 15.75768 |
| 54153 CC1(O)CC1([NH3+])C([O-])=O OC(=O)[C@@]1(N)C[C@@]1(C)O [O]C(=O)[C@@]1([NH3])C[C@@]1(C)O 8.765270 |
| 54172 [NH3+]C1(CC1C#C)C([O-])=O N[C@]1(C[C@H]1C#C)C(=O)O [NH3][C@]1(C[C@H]1C#C)C(=O)[O] 7.500693 |
| 54179 CC1(CN1C=[NH2+])C([O-])=O C[C@@]12CN1[C@@H](OC2=O)N C[C@]1(CN1[CH]N)C(=O)[O] 48.81579 |
| 54198 CC1([NH2+]C2CC12)C([O-])=O C[C@]1(N[C@@H]2[C@H]1C2)C(=O)O C[C@]1([NH2][C@@H]2[C@H]1C2)C(=O)[O] 14.23016 |
| 54205 [NH3+]C1(CC2CC12)C([O-])=O N[C@]1(C[C@@H]2[C@H]1C2)C(=O)O [NH3][C@]1(C[C@@H]2[C@H]1C2)C(=O)[O] 7.621567 |
| 54206 [NH3+]C1(CC2NC12)C([O-])=O N[C@]1(C[C@@H]2[C@H]1N2)C(=O)O [NH3][C@]1(C[C@@H]2[C@H]1N2)C(=O)[O] 42.33958 |
| 54207 [NH3+]C1(CC2OC12)C([O-])=O N[C@]1(C[C@@H]2[C@H]1O2)C(=O)O [NH3][C@]1(C[C@@H]2[C@H]1O2)C(=O)[O] 54.94133 |
| 54208 [NH3+]C1(CN2CC12)C([O-])=O N[C@]1(CN2[C@H]1C2)C(=O)O [NH3][C@]1(CN2[C@H]1C2)C(=O)[O] 7.659404 |
| 54213 CC1(C[NH+]=CN1)C([O-])=O C[C@]1(CN[CH][N]1)C(=O)O C[C@]1(CN[CH]N1)C(=O)[O] 15.24355 |
| 54216 [NH3+]C1(CC=CC1)C([O-])=O OC(=O)[C@]1(N)CC=CC1 [O]C(=O)[C@]1([NH3])CC=CC1 9.840830 |
| 54235 NC(=N)C1(O)COC1=O NC(=N)[C@@]1(O)COC1=O [NH]C(=[NH2])[C@@]1(O)COC1=O 15.10188 |
| 54244 NC1(CNC1=[NH2+])C([O-])=O NC1=C(CN1)N.O=C=O N[C@]1(CN[C]1N)C(=O)[O] 25.45169 |
| 54250 CC1(CNC=[NH+]1)C([O-])=O C[C@]1(CN[CH][N]1)C(=O)O C[C@]1(CN[CH]N1)C(=O)[O] 15.20014 |
| 54252 CC1([NH2+]CC=C1)C([O-])=O C[C@]1(NCC=C1)C(=O)O C[C@]1([NH2]CC=C1)C(=O)[O] 22.87327 |
| 54255 [NH3+]C1(CCC=C1)C([O-])=O N[C@]1(CCC=C1)C(=O)O [NH3][C@]1(CCC=C1)C(=O)[O] 8.725480 |
| 54264 CC1(CCC[NH2+]1)C([O-])=O OC(=O)[C@]1(C)CCCN1 [O]C(=O)[C@]1(C)CCC[NH2]1 15.37455 |
| 54266 CC1(CC[NH2+]C1)C([O-])=O OC(=O)[C@@]1(C)CNCC1 [O]C(=O)[C@@]1(C)C[NH2]CC1 15.16715 |
| 54269 CC1(OCCO1)C(N)=N NC(=N)C1(C)OCCO1 [NH]C(=[NH2])C1(C)OCCO1 8.351020 |
| 54273 [NH3+]C1(CCCC1)C([O-])=O OC(=O)C1(N)CCCC1 [O]C(=O)C1([NH3])CCCC1 10.53579 |
| 54274 NC1(CC[NH2+]C1)C([O-])=O OC(=O)[C@@]1(N)CNCC1 [O]C(=O)[C@@]1(N)C[NH2]CC1 12.18202 |
| 54275 [NH3+]C1(CCOC1)C([O-])=O OC(=O)[C@@]1(N)COCC1 [O]C(=O)[C@@]1([NH3])COCC1 51.26149 |
| 54276 OC1(CC[NH2+]C1)C([O-])=O OC(=O)[C@@]1(O)CNCC1 [O]C(=O)[C@@]1(O)C[NH2]CC1 20.12337 |
| 54295 NC(=[NH2+])C1(CC1)C([O-])=O NC(=N)C1(CC1)C(=O)O NC(=[NH2])C1(CC1)C(=O)[O] 17.53492 |
| 54296 NC(=[NH2+])C1(CN1)C([O-])=O NC(=[NH2])[C]1NC1.O=C=O NC(=[NH2])[C@]1(CN1)C(=O)[O] 40.64639 |
| 54297 NC(=N)C1(CO1)C(N)=O NC(=N)[C@@]1(OC1)C(=O)N [NH]C(=[NH2])[C@@]1(OC1)C(=O)N 6.526070 |
| 54298 NC(=[NH2+])C1(CO1)C([O-])=O NC(=N)[C@]1(CO1)C(=O)O NC(=[NH2])[C@]1(CO1)C(=O)[O] 12.93292 |
| 54322 [O-]C(=O)C1(CC1)C1C[NH2+]1 OC(=O)C1(CC1)[C@@H]1NC1 [O]C(=O)C1(CC1)[C@@H]1[NH2]C1 9.133657 |
| 54335 [O-]C(=O)C1(CC1)NC=[NH2+] N[C@H]1OC(=O)C2(N1)CC2 [NH2]=CNC1(CC1)C(=O)[O] 20.82483 |
| 54344 NC(=N)C1(CCO1)C#N NC(=N)[C@]1(CCO1)C#N [NH]C(=[NH2])[C@]1(CCO1)C#N 10.47601 |
| 54353 [O-]C(=O)C1(CC[NH2+]1)C#C OC(=O)[C@]1(CCN1)C#C [O]C(=O)[C@]1(CC[NH2]1)C#C 14.59086 |
| 54354 [O-]C(=O)C1(C[NH2+]C1)C#C C#CC1(CNC1)C(=O)O C#CC1(C[NH2]C1)C(=O)[O] 15.85245 |
| 54379 [O-]C(=O)C12C3CC1[NH2+]C23 OC(=O)[C@@]12[C@@H]3C[C@H]2[C@H]1N3 [O]C(=O)[C@@]12[C@@H]3C[C@H]2[C@H]1[NH2] 16.11290 |
| 54387 [NH3+]C12CC(C1)(C2)C([O-])=O C1C23C1(C2)C3.O=C=O.N [O]C(=O)[C@]12C[C@](C1)(C2)[NH3] 36.90013 |
| 54411 [O-]C(=O)C12CC(CC1)[NH2+]2 OC(=O)[C@]12CC[C@H](C1)N2 [O]C(=O)[C@]12CC[C@H](C1)[NH2]2 12.93770 |
| 54424 CC12CC1([NH2+]C2)C([O-])=O C[C@@]12C[C@]2(NC1)C(=O)O C[C@@]12C[C@]2([NH2]C1)C(=O)[O] 20.84611 |
| 54431 [NH3+]C12CC1(CC2)C([O-])=O OC(=O)[C@@]12CC[C@]2(C1)N [O]C(=O)[C@@]12CC[C@]2(C1)[NH3] 9.247796 |
| 54432 [NH3+]C12CC1(NC2)C([O-])=O N[C@@]12C[C@]2(NC1)C(=O)O [NH3][C@@]12C[C@]2(NC1)C(=O)[O] 23.11437 |
| 54433 [NH3+]C12CC1(OC2)C([O-])=O NC(=C)CC(=O)C(=O)O [NH3][C@@]12C[C@]2(OC1)C(=O)[O] 46.76458 |
| 54449 [O-]C(=O)C12CN1C(=[NH2+])C2 NC1=NC[C]C1.O=C=O N[C]1C[C@@]2(N1C2)C(=O)[O] 46.13625 |
| 54486 [O-]C(=O)C12CC1[NH+]=CN2 OC(=O)[C@]12C[C@H]1NC=N2 [O]C(=O)[C@@]12C[C@H]2N[CH]N1 12.56680 |
| 54502 [O-]C(=O)C12CC1NC2=[NH2+] [NH][C]1N[C@H]2[C@@]1(C2)C(=O)O N[C]1N[C@H]2[C@@]1(C2)C(=O)[O] 15.51428 |
| 54515 [O-]C(=O)C12CC1NC=[NH+]2 OC(=O)[C@]12C[C@H]1NC=N2 [O]C(=O)[C@@]12C[C@H]2N[CH]N1 12.45351 |
| 54536 [O-]C(=O)C12CC1CC[NH2+]2 OC(=O)[C@]12NCC[C@@H]2C1 [O]C(=O)[C@]12[NH2]CC[C@@H]2C1 32.12261 |
| 54537 [O-]C(=O)C12CC1C[NH2+]C2 OC(=O)[C@]12CNC[C@@H]2C1 [O]C(=O)[C@]12C[NH2]C[C@@H]2C1 10.66594 |
| 54539 [O-]C(=O)C12C[NH2+]CC1N2 OC(=O)[C@@]12CNC[C@H]2N1 [O]C(=O)[C@@]12C[NH2]C[C@H]2N1 9.919915 |
| 54540 [O-]C(=O)C12C[NH2+]CC1O2 OC(=O)[C@@]12CNC[C@H]2O1 [O]C(=O)[C@@]12C[NH2]C[C@H]2O1 10.23629 |
| 54549 [O-]C(=O)C12CC3C([NH2+]1)C23 OC(=O)[C@@]12C[C@@H]3[C@H]2[C@@H]3N1 [O]C(=O)[C@@]12C[C@@H]3[C@H]2[C@@H]3[NH2 14.22125 |
| 54568 [O-]C(=O)C12CC3C1[NH2+]C23 OC(=O)[C@]12C[C@@H]3[C@H]1N[C@H]23 [O]C(=O)[C@]12C[C@@H]3[C@H]1[NH2][C@H]23 8.952712 |
| 54583 [O-]C(=O)C12[NH2+]C3CC1C23 OC(=O)[C@]12N[C@@H]3[C@H]1[C@H]2C3 [O]C(=O)[C@]12[NH2][C@@H]3[C@H]1[C@H]2C3 20.15509 |
| 54600 [O-]C(=O)C12CCC1C[NH2+]2 OC(=O)[C@@]12CC[C@H]2CN1 [O]C(=O)[C@@]12CC[C@H]2C[NH2]1 27.72601 |
| 54601 [O-]C(=O)C12CCC1[NH2+]C2 OC(=O)[C@@]12CC[C@H]2NC1 [O]C(=O)[C@@]12CC[C@H]2[NH2]C1 11.42782 |
| 54602 [O-]C(=O)C12CC[NH+]1CC2 OC(=O)[C@]12CCN2CC1 [O]C(=O)[C@]12CC[N@@H]2CC1 28.17888 |
| 54603 [O-]C(=O)C12C[NH2+]C1CN2 OC(=O)[C@@]12CN[C@H]2CN1 [O]C(=O)[C@@]12C[NH2][C@H]2CN1 11.13205 |
| 54620 NC(=[NH2+])C1=CC(=O)O[CH-]1 NC(=[NH2])[C](C=O)[CH][C][O] NC(=[NH2])C1=COC(=O)[CH]1 38.88250 |
| 54649 NC(=N)C1=NCC(=O)O1 NC(=N)C1=NCC(=O)O1 [NH]C(=[NH2])C1=NCC(=O)O1 44.06946 |
| 54656 [O-]C(=O)C1=CCC(=[NH2+])N1 NC1=NC(=CC1)C(=O)O N[C]1CC=C(N1)C(=O)[O] 14.24404 |
| 54673 NC(=[NH2+])C1=CN[CH-]C1=O NC(=N)c1c[nH]cc1O NC(=[NH2])c1c[nH]cc1[O] 5.719130 |
| 54678 [O-]C(=O)C1=CCNC1=[NH2+] [NH]C1=C([CH]CN1)C(=O)O NC1=C([CH]CN1)C(=O)[O] 6.336000 |
| 54707 [O-]C(=O)C1C2C3[NH2+]C1C23 OC(=O)[C@@H]1[C@@H]2N[C@@H]3[C@H]1[C@H]2 [O]C(=O)[C@@H]1[C@@H]2[NH2][C@@H]3[C@H]1 20.40715 |
| 54722 [O-]C(=O)C1C2C3[NH2+]C2C13 O=C1O[C@H]2[C@H]3[C@@H]1[C@@H]2[C@H]3N [O]C(=O)[C@@H]1[C@@H]2[C@@H]3[C@H]1[C@H] 26.47941 |
| 54753 [O-]C(=O)C1C2CC(=[NH2+])N12 O=C1O[C@]2(N3[C@@H]1[C@H]3C2)N [O]C(=O)[C@H]1[C@@H]2N1[C](C2)N 25.70748 |
| 54754 [O-]C(=O)C1C2NC(=[NH2+])C12 O=C1O[C@]2([C@H]3[C@@H]1[C@H]3N2)N N[C]1N[C@H]2[C@@H]1[C@H]2C(=O)[O] 26.08055 |
| 54763 CC12CC([NH2+]1)C2C([O-])=O C[C@@]12C[C@@H](N1)[C@H]2C(=O)O C[C@@]12C[C@@H]([NH2]1)[C@H]2C(=O)[O] 10.51679 |
| 54769 [NH3+]C12CC(C1)C2C([O-])=O OC(=O)[C@@H]1[C@@H]2C[C@]1(C2)N [O]C(=O)[C@@H]1[C@@H]2C[C@]1(C2)[NH3] 15.67440 |
| 54770 [NH3+]C12CN(C1)C2C([O-])=O OC(=O)[C@@H]1N2C[C@@]1(C2)N [O]C(=O)[C@@H]1N2C[C@@]1(C2)[NH3] 31.76661 |
| 54785 [O-]C(=O)C1C2[NH2+]C1C=C2 OC(=O)[C@@H]1[C@H]2C=C[C@@H]1N2 [O]C(=O)[C@@H]1[C@H]2C=C[C@@H]1[NH2]2 9.439741 |
| 54803 NC(=N)N1C2CC2C1=O NC(=N)N1[C@H]2C[C@H]2C1=O [NH]C(=[NH2])N1[C@H]2C[C@H]2C1=O 6.926510 |
| 54811 [O-]C(=O)C1C2CN2C1=[NH2+] NC1=C[C@@H]2N1C2.O=C=O [O]C(=O)[C@@H]1[C](N)N2[C@@H]1C2 37.15374 |
| 54822 [O-]C(=O)C1C2C[NH+]=CN12 O=C1O[C@H]2N3[C@@H]1[C@H]3CN2 [O]C(=O)[C@H]1[C@@H]2N1[CH]NC2 33.24957 |
| 54823 [O-]C(=O)C1C2NC=[NH+]C12 O=C1O[C@@H]2N[C@@H]3[C@H]1[C@@H]3N2 [O]C(=O)[C@@H]1[C@H]2[C@@H]1N[CH]N2 21.85760 |
| 54834 CC12C[NH2+]C1C2C([O-])=O C[C@@]12CN[C@H]2[C@H]1C(=O)O C[C@@]12C[NH2][C@H]2[C@H]1C(=O)[O] 28.86644 |
| 54836 CC12[NH2+]CC1C2C([O-])=O C[C@@]12NC[C@H]2[C@H]1C(=O)O C[C@@]12[NH2]C[C@H]2[C@H]1C(=O)[O] 12.21813 |
| 54840 [NH3+]C12CCC1C2C([O-])=O OC(=O)[C@@H]1[C@H]2[C@]1(N)CC2 [O]C(=O)[C@@H]1[C@H]2[C@]1([NH3])CC2 14.95678 |
| 54841 [NH3+]C12CNC1C2C([O-])=O N[C@@]12CN[C@H]2[C@H]1C(=O)O [NH3][C@@]12CN[C@H]2[C@H]1C(=O)[O] 13.99436 |
| 54842 [NH3+]C12COC1C2C([O-])=O N[C@@]12CO[C@H]2[C@H]1C(=O)O [NH3][C@@]12CO[C@H]2[C@H]1C(=O)[O] 9.337926 |
| 54843 OC12C[NH2+]C1C2C([O-])=O OC(=O)[C@@H]1[C@H]2[C@]1(O)CN2 [O]C(=O)[C@@H]1[C@H]2[C@]1(O)C[NH2]2 14.35978 |
| 54858 [O-]C(=O)C1C2CC[NH2+]C12 OC(=O)[C@@H]1[C@H]2[C@@H]1CCN2 [O]C(=O)[C@@H]1[C@H]2[C@@H]1CC[NH2]2 23.73073 |
| 54859 [O-]C(=O)C1C2C[NH2+]CC12 OC(=O)[C@@H]1[C@H]2[C@@H]1CNC2 [O]C(=O)[C@@H]1[C@H]2[C@@H]1C[NH2]C2 12.37614 |
| 54874 [O-]C(=O)C1[NH+]=CN2CC12 C1C=CNC=N1.O=C=O [O]C(=O)[C@H]1N[CH]N2[C@H]1C2 37.82315 |
| 54886 NC(=N)N1C=CCC1=O NC(=N)N1C=CCC1=O [NH]C(=[NH2])N1C=CCC1=O 3.036064 |
| 54887 NC(=N)N1C=NCC1=O NC(=N)N1C=NCC1=O [NH]C(=[NH2])N1C=NCC1=O 3.057790 |
| 54896 [O-]C(=O)C1C=CNC1=[NH2+] Nc1ccc[nH]1.O=C=O N[C]1NC=C[C@@H]1C(=O)[O] 19.58926 |
| 54904 [O-]C(=O)C1NC(=[NH2+])C=C1 Nc1ccc[nH]1.O=C=O NC1=C[CH][C@H](N1)C(=O)[O] 42.38631 |
| 54911 CC1(C)CC([NH2+]1)C([O-])=O OC(=O)[C@H]1CC(N1)(C)C [O]C(=O)[C@H]1CC([NH2]1)(C)C 8.684763 |
| 54914 CC1([NH3+])CC(C1)C([O-])=O OC(=O)[C@@H]1C[C@](C1)(C)N [O]C(=O)[C@@H]1C[C@](C1)(C)[NH3] 20.23323 |
| 54931 [O-]C(=O)C1CC([NH2+]1)C#C C#C[C@H]1C[C@@H](N1)C(=O)O C#C[C@H]1C[C@@H]([NH2]1)C(=O)[O] 7.406201 |
| 54942 [O-]C(=O)C1CC([NH2+]1)C=O O=C[C@H]1C[C@@H](N1)C(=O)O O=C[C@H]1C[C@@H]([NH2]1)C(=O)[O] 7.976378 |
| 54943 [O-]C(=O)C1CN(C1)C=[NH2+] N[C@@H]1OC(=O)[C@@H]2CN1C2 N[CH]N1CC(C1)C(=O)[O] 51.86694 |
| 54965 [NH3+]C1(CC1C([O-])=O)C#C N[C@]1(C[C@H]1C(=O)O)C#C [NH3][C@]1(C[C@H]1C(=O)[O])C#C 9.273817 |
| 54995 [O-]C(=O)C1CC11C[NH2+]C1 NC[C@@]12COC(=O)[C@H]2C1 [O]C(=O)[C@H]1CC21C[NH2]C2 35.95599 |
| 54996 [O-]C(=O)C1NC11C[NH2+]C1 NC[C@@]12COC(=O)[C@H]2N1 [O]C(=O)[C@H]1NC21C[NH2]C2 32.07941 |
| 54997 [O-]C(=O)C1OC11C[NH2+]C1 NC[C@@]12COC(=O)[C@H]2O1 [O]C(=O)[C@H]1OC21C[NH2]C2 48.29608 |
| 54998 CC(=[NH2+])N1CC1C([O-])=O C[C@]1(N)OC(=O)[C@H]2N1C2 C[C](N1C[C@H]1C(=O)[O])N 30.30503 |
| 55008 NC(=[NH2+])C1CC1C([O-])=O NC(=N)[C@H]1C[C@H]1C(=O)O NC(=[NH2])[C@H]1C[C@H]1C(=O)[O] 15.56759 |
| 55009 NC(=[NH2+])C1NC1C([O-])=O O=C1OC([C@@H]2[C@H]1N2)(N)N NC(=[NH2])[C@H]1N[C@H]1C(=O)[O] 27.48039 |
| 55010 NC(=[NH2+])C1OC1C([O-])=O O=C1OC([C@@H]2[C@H]1O2)(N)N NC(=[NH2])[C@H]1O[C@H]1C(=O)[O] 44.91440 |
| 55011 NC(=[NH2+])N1CC1C([O-])=O O=C1OC(N2[C@H]1C2)(N)N [O]C(=O)[C@@H]1CN1C(=[NH2])N 31.31973 |
| 55042 [O-]C(=O)C1CC1C1C[NH2+]1 NC[C@@H]1OC(=O)[C@@H]2[C@H]1C2 [O]C(=O)[C@H]1C[C@H]1[C@H]1C[NH2]1 44.74856 |
| 55079 [O-]C(=O)C1CC1NC=[NH2+] NC=N[C@@H]1C[C@@H]1C(=O)O [O]C(=O)[C@H]1C[C@H]1NC=[NH2] 26.62062 |
| 55091 CC12CC1C([NH2+]2)C([O-])=O OC(=O)[C@@H]1N[C@@]2([C@H]1C2)C [O]C(=O)[C@@H]1[NH2][C@@]2([C@H]1C2)C 7.141247 |
| 55097 [NH3+]C12CC1C(C2)C([O-])=O OC(=O)[C@@H]1C[C@@]2([C@H]1C2)N [O]C(=O)[C@@H]1C[C@@]2([C@H]1C2)[NH3] 8.519175 |
| 55111 [O-]C(=O)C1CC2(CC2)[NH2+]1 OC(=O)[C@H]1CC2(N1)CC2 [O]C(=O)[C@H]1CC2([NH2]1)CC2 34.93404 |
| 55112 [O-]C(=O)C1CC2(C[NH2+]2)C1 OC(=O)[C@@H]1C[C@@]2(C1)NC2 [O]C(=O)[C@@H]1C[C@@]2(C1)[NH2]C2 17.67240 |
| 55124 CC12CC1[NH2+]C2C([O-])=O C[C@@]12C[C@H]2N[C@H]1C(=O)O C[C@@]12C[C@H]2[NH2][C@H]1C(=O)[O] 14.58308 |
| 55131 [NH3+]C12CC1CC2C([O-])=O N[C@@]12C[C@H]2C[C@H]1C(=O)O [NH3][C@@]12C[C@H]2C[C@H]1C(=O)[O] 18.53498 |
| 55132 [NH3+]C12CC1NC2C([O-])=O N[C@@]12C[C@H]2N[C@H]1C(=O)O [NH3][C@@]12C[C@H]2N[C@H]1C(=O)[O] 10.37193 |
| 55133 [NH3+]C12CC1OC2C([O-])=O N[C@@]12C[C@H]2O[C@H]1C(=O)O [NH3][C@@]12C[C@H]2O[C@H]1C(=O)[O] 8.462927 |
| 55144 [O-]C(=O)C1CC2CC1[NH2+]2 OC(=O)[C@H]1C[C@@H]2C[C@H]1N2 [O]C(=O)[C@H]1C[C@@H]2C[C@H]1[NH2]2 11.53915 |
| 55147 [O-]C(=O)C1[NH2+]C2CC1C2 OC(=O)[C@H]1N[C@H]2C[C@@H]1C2 [O]C(=O)[C@H]1[NH2][C@H]2C[C@@H]1C2 6.236451 |
| 55157 NC(=N)C1OC2CC2O1 NC(=N)[C@@H]1O[C@H]2[C@@H](O1)C2 [NH]C(=[NH2])[C@@H]1O[C@H]2[C@@H](O1)C2 21.83743 |
| 55165 [O-]C(=O)C1CC2CC2[NH2+]1 OC(=O)[C@H]1C[C@@H]2[C@H](N1)C2 [O]C(=O)[C@H]1C[C@@H]2[C@H]([NH2]1)C2 16.66868 |
| 55166 [O-]C(=O)C1CC2[NH2+]C2C1 OC(=O)[C@@H]1C[C@H]2[C@@H](C1)N2 [O]C(=O)[C@@H]1C[C@H]2[C@@H](C1)[NH2]2 21.90882 |
| 55188 [O-]C(=O)C1CC2C[NH2+]C12 OC(=O)[C@H]1C[C@@H]2[C@H]1NC2 [O]C(=O)[C@H]1C[C@@H]2[C@H]1[NH2]C2 10.79364 |
| 55189 [O-]C(=O)C1CC2[NH2+]CC12 OC(=O)[C@H]1C[C@@H]2[C@H]1CN2 [O]C(=O)[C@H]1C[C@@H]2[C@H]1C[NH2]2 24.25088 |
| 55191 [O-]C(=O)C1[NH2+]C2CCC12 OC(=O)[C@H]1N[C@@H]2[C@H]1CC2 [O]C(=O)[C@H]1[NH2][C@@H]2[C@H]1CC2 9.559726 |
| 55192 [O-]C(=O)C1NC2C[NH2+]C12 OC(=O)[C@H]1N[C@@H]2[C@H]1NC2 [O]C(=O)[C@H]1N[C@@H]2[C@H]1[NH2]C2 12.93532 |
| 55193 [O-]C(=O)C1OC2C[NH2+]C12 OC(=O)[C@H]1O[C@@H]2[C@H]1NC2 [O]C(=O)[C@H]1O[C@@H]2[C@H]1[NH2]C2 26.18551 |
| 55199 CC1=[NH+]CC(N1)C([O-])=O C[C]1[N][C@H](CN1)C(=O)O C[C]1N[C@H](CN1)C(=O)[O] 14.82858 |
| 55202 NC1=[NH+]CC(C1)C([O-])=O O=C1O[C@]2(C[C@@H]1CN2)N N[C]1NC[C@@H](C1)C(=O)[O] 32.31728 |
| 55203 NC1=[NH+]CC(N1)C([O-])=O N[C]1[N][C@H](CN1)C(=O)O N[C]1N[C@H](CN1)C(=O)[O] 14.94517 |
| 55204 NC1=[NH+]CC(O1)C([O-])=O O=C1O[C@]2(O[C@@H]1CN2)N N[C]1NC[C@@H](O1)C(=O)[O] 52.77793 |
| 55210 NC(=N)N1CC=CC1=O NC(=N)N1CC=CC1=O [NH]C(=[NH2])N1CC=CC1=O 2.554265 |
| 55233 NC(=N)C1OCC(=N)O1 [NH][C]1CO[C@@H](O1)C(=N)N N=C1CO[C@@H](O1)C(=[NH2])[NH] 3.529604 |
| 55234 NC(=N)C1OCC(=O)O1 O=C1CO[C@@H](O1)C(=N)N O=C1CO[C@@H](O1)C(=[NH2])[NH] 16.13982 |
| 55253 [O-]C(=O)C1CCC(=[NH2+])N1 N[C]1CC[C@@H]([N]1)C(=O)O N[C]1CC[C@@H](N1)C(=O)[O] 18.21281 |
| 55254 [O-]C(=O)C1CNC(=[NH2+])C1 O=C1O[C@]2(C[C@@H]1CN2)N N[C]1NC[C@@H](C1)C(=O)[O] 33.01753 |
| 55255 [O-]C(=O)C1CNC(=[NH2+])N1 N[C]1[N][C@H](CN1)C(=O)O N[C]1N[C@H](CN1)C(=O)[O] 16.12577 |
| 55256 [O-]C(=O)C1CNC(=[NH2+])O1 O=C1O[C@]2(O[C@@H]1CN2)N N[C]1NC[C@@H](O1)C(=O)[O] 52.41772 |
| 55257 [O-]C(=O)C1COC(=[NH2+])N1 NC1=N[C@H](CO1)C(=O)O N[C]1N[C@H](CO1)C(=O)[O] 15.42895 |
| 55264 CC1=CC([NH2+]C1)C([O-])=O CC1=C[C@@H](NC1)C(=O)O CC1=C[C@@H]([NH2]C1)C(=O)[O] 8.627412 |
| 55270 NC1=[NH+]C(CC1)C([O-])=O N[C]1CC[C@H]([N]1)C(=O)O N[C]1CC[C@H](N1)C(=O)[O] 15.57142 |
| 55271 NC1=[NH+]C(CN1)C([O-])=O N[C]1[N][C@@H](CN1)C(=O)O N[C]1N[C@@H](CN1)C(=O)[O] 15.01215 |
| 55281 CC1(C)C[NH2+]C1C([O-])=O OC(=O)[C@@H]1NCC1(C)C [O]C(=O)[C@@H]1[NH2]CC1(C)C 14.27578 |
| 55283 CC1(C)[NH2+]CC1C([O-])=O OC(=O)[C@@H]1CNC1(C)C [O]C(=O)[C@@H]1C[NH2]C1(C)C 16.02586 |
| 55285 CC1([NH3+])CCC1C([O-])=O C[C@@]1(N)CC[C@H]1C(=O)O C[C@@]1([NH3])CC[C@H]1C(=O)[O] 15.83213 |
| 55286 CC1(N)C[NH2+]C1C([O-])=O C[C@@]1(N)CN[C@H]1C(=O)O C[C@@]1(N)C[NH2][C@H]1C(=O)[O] 14.16113 |
| 55287 CC1([NH3+])COC1C([O-])=O C[C@@]1(N)CO[C@H]1C(=O)O C[C@@]1([NH3])CO[C@H]1C(=O)[O] 8.316370 |
| 55289 CC1(O)C[NH2+]C1C([O-])=O OC(=O)[C@@H]1NC[C@@]1(C)O [O]C(=O)[C@@H]1[NH2]C[C@@]1(C)O 14.75814 |
| 55311 [O-]C(=O)C1CCC11C[NH2+]1 OC(=O)[C@H]1CC[C@]21CN2 [O]C(=O)[C@H]1CC[C@]21C[NH2]2 17.79839 |
| 55312 [O-]C(=O)C1C[NH2+]C11CC1 OC(=O)[C@H]1CNC21CC2 [O]C(=O)[C@H]1C[NH2]C21CC2 16.59042 |
| 55313 [O-]C(=O)C1[NH2+]CC11CC1 OC(=O)[C@H]1NCC21CC2 [O]C(=O)[C@H]1[NH2]CC21CC2 15.24411 |
| 55314 [O-]C(=O)C1[NH2+]CC11CN1 OC(=O)[C@H]1NC[C@]21CN2 [O]C(=O)[C@H]1[NH2]C[C@]21CN2 15.39522 |
| 55315 [O-]C(=O)C1[NH2+]CC11CO1 OC(=O)[C@H]1NC[C@]21CO2 [O]C(=O)[C@H]1[NH2]C[C@]21CO2 55.72392 |
| 55336 [O-]C(=O)C1C[NH2+]C1C#C C#C[C@@H]1NC[C@@H]1C(=O)O C#C[C@@H]1[NH2]C[C@@H]1C(=O)[O] 15.73909 |
| 55337 [O-]C(=O)C1[NH2+]CC1C#C C#C[C@@H]1CN[C@@H]1C(=O)O C#C[C@@H]1C[NH2][C@@H]1C(=O)[O] 6.476465 |
| 55338 [O-]C(=O)C1[NH2+]CC1C#N N#C[C@@H]1CN[C@@H]1C(=O)O N#C[C@@H]1C[NH2][C@@H]1C(=O)[O] 6.548120 |
| 55349 [O-]C(=O)C1CCN1C=[NH2+] O=C1O[C@@H](N2[C@@H]1CC2)N N[CH]N1CC[C@@H]1C(=O)[O] 40.42230 |
| 55350 [O-]C(=O)C1C[NH2+]C1C=O O[C@H]1OC(=O)[C@@H]2[C@H]1NC2 O=C[C@@H]1[NH2]C[C@@H]1C(=O)[O] 31.65489 |
| 55351 [O-]C(=O)C1[NH2+]CC1C=O O=C[C@@H]1CN[C@@H]1C(=O)O O=C[C@@H]1C[NH2][C@@H]1C(=O)[O] 9.521443 |
| 55372 [O-]C(=O)C1CCC2[NH2+]C12 OC(=O)[C@H]1CC[C@@H]2[C@H]1N2 [O]C(=O)[C@H]1CC[C@@H]2[C@H]1[NH2]2 12.55633 |
| 55373 [O-]C(=O)C1C[NH2+]C2CC12 OC(=O)[C@H]1CN[C@@H]2[C@H]1C2 [O]C(=O)[C@H]1C[NH2][C@@H]2[C@H]1C2 22.03177 |
| 55374 [O-]C(=O)C1[NH2+]CC2CC12 OC(=O)[C@H]1NC[C@@H]2[C@H]1C2 [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1C2 7.208834 |
| 55375 [O-]C(=O)C1[NH2+]CC2NC12 OC(=O)[C@H]1NC[C@@H]2[C@H]1N2 [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1N2 9.095511 |
| 55376 [O-]C(=O)C1[NH2+]CC2OC12 OC(=O)[C@H]1NC[C@@H]2[C@H]1O2 [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1O2 7.787224 |
| 55384 CC1=CC[NH2+]C1C([O-])=O CC1=CCN[C@H]1C(=O)O CC1=CC[NH2][C@H]1C(=O)[O] 14.93330 |
| 55387 NC1=[NH+]CCC1C([O-])=O [NH][C]1NCC[C@H]1C(=O)O N[C]1NCC[C@H]1C(=O)[O] 8.882492 |
| 55398 [O-]C(=O)C1CC=CC[NH2+]1 OC(=O)[C@H]1CC=CCN1 [O]C(=O)[C@H]1CC=CC[NH2]1 12.80072 |
| 55399 [O-]C(=O)C1CC[NH+]=CN1 OC(=O)[C@H]1CCNC=N1 [O]C(=O)[C@H]1CCN[CH]N1 13.84259 |
| 55420 NC(=N)N1CCCC1=O NC(=N)N1CCCC1=O [NH]C(=[NH2])N1CCCC1=O 2.182023 |
| 55421 NC(=N)N1CCOC1=O NC(=N)N1CCOC1=O [NH]C(=[NH2])N1CCOC1=O 2.442472 |
| 55438 [O-]C(=O)C1CCNC1=[NH2+] NC1=CCCN1.O=C=O N[C]1NCC[C@@H]1C(=O)[O] 35.41928 |
| 55449 [O-]C(=O)C1CCNC=[NH+]1 OC(=O)[C@H]1CCNC=N1 [O]C(=O)[C@H]1CCN[CH]N1 13.78176 |
| 55451 [O-]C(=O)C1[NH2+]CCC=C1 OC(=O)[C@H]1NCCC=C1 [O]C(=O)[C@H]1[NH2]CCC=C1 24.11109 |
| 55463 NC(=N)C1OCCCO1 NC(=N)C1OCCCO1 [NH]C(=[NH2])C1OCCCO1 7.597222 |
| 55475 [O-]C(=O)C1CCCC[NH2+]1 OC(=O)[C@H]1CCCCN1 [O]C(=O)[C@H]1CCCC[NH2]1 7.226123 |
| 55478 [O-]C(=O)C1CNCC[NH2+]1 OC(=O)[C@H]1CNCCN1 [O]C(=O)[C@H]1CNCC[NH2]1 7.795166 |
| 55480 [O-]C(=O)C1COCC[NH2+]1 OC(=O)[C@H]1COCCN1 [O]C(=O)[C@H]1COCC[NH2]1 7.176745 |
| 55484 NC(=[NH2+])C#CCC([O-])=O [CH2]C#CC(=[NH2])N.O=C=O [O]C(=O)CC#CC(=[NH2])N 18.55400 |
| 55485 NC(=[NH2+])CC#CC([O-])=O NC(=N)CC#CC(=O)O NC(=[NH2])CC#CC(=O)[O] 11.07690 |
| 55501 CC(=N)NC(=O)C(N)=N CC(=N)NC(=O)C(=N)N CC(=N)NC(=O)C(=[NH2])[NH] 49.45121 |
| 55504 CC(=N)OC(=O)C(N)=N C[C](OC(=O)C(=N)N)[NH] CC(=N)OC(=O)C(=[NH2])[NH] 42.84166 |
| 55508 CC(=O)C(=O)NC(N)=N NC(=N)NC(=O)C(=O)C [NH]C(=[NH2])NC(=O)C(=O)C 6.643956 |
| 55510 CC(=O)CC(=O)C(N)=N CC(=O)CC(=O)C(=N)N CC(=O)CC(=O)C(=[NH2])[NH] 65.32803 |
| 55514 CC(=O)NC(=O)C(N)=N CC(=O)NC(=O)C(=N)N CC(=O)NC(=O)C(=[NH2])[NH] 6.239880 |
| 55516 NC(=O)CC(=O)C(N)=N NC(=O)CC(=O)C(=N)N NC(=O)CC(=O)C(=[NH2])[NH] 55.87187 |
| 55517 NC(=O)NC(=O)C(N)=N NC(=O)NC(=O)C(=N)N NC(=O)NC(=O)C(=[NH2])[NH] 61.77917 |
| 55518 NC(=[NH2+])CC(=O)C([O-])=O [CH2]C(=[NH2])N.O=C=O.O=[C] NC(=[NH2])CC(=O)C(=O)[O] 55.59604 |
| 55519 NC(=[NH2+])NC(=N)C([O-])=O NC(=NC(=N)C(=O)O)N NC(=[NH2])NC(=N)C(=O)[O] 15.64224 |
| 55520 NC(=N)NC(=O)C(N)=N NC(=N)NC(=O)C(=N)N [NH]C(=[NH2])NC(=O)C(=[NH2])[NH] 13.16350 |
| 55521 NC(=N)NC(=O)C(N)=O NC(=N)NC(=O)C(=O)N [NH]C(=[NH2])NC(=O)C(=O)N 14.29272 |
| 55544 NC(=N)NC(=O)C1CC1 O=C(C1CC1)NC(=N)N O=C(C1CC1)NC(=[NH2])[NH] 5.577316 |
| 55545 NC(=N)NC(=O)C1CN1 NC(=N)NC(=O)[C@H]1CN1 [NH]C(=[NH2])NC(=O)[C@H]1CN1 6.298394 |
| 55546 NC(=N)NC(=O)C1CO1 NC(=N)NC(=O)[C@H]1CO1 [NH]C(=[NH2])NC(=O)[C@H]1CO1 13.12946 |
| 55558 [O-]C(=O)CC(=[NH2+])N1CC1 NC(=C)N1CC1.O=C=O N[C](N1CC1)CC(=O)[O] 43.48534 |
| 55569 NC(=N)NC(=O)CC#C NC(=N)NC(=O)CC#C [NH]C(=[NH2])NC(=O)CC#C 24.94519 |
| 55570 NC(=N)NC(=O)CC#N NC(=N)NC(=O)CC#N [NH]C(=[NH2])NC(=O)CC#N 5.657974 |
| 55595 NC(=N)NC(=O)CC=O NC(=N)NC(=O)CC=O [NH]C(=[NH2])NC(=O)CC=O 6.843005 |
| 55596 NC(=N)NC(=O)NC=N N=CNC(=O)NC(=N)N N=CNC(=O)NC(=[NH2])[NH] 59.98153 |
| 55597 NC(=N)NC(=O)NC=O O=CNC(=O)NC(=N)N O=CNC(=O)NC(=[NH2])[NH] 13.34302 |
| 55598 NC(=N)NC(=O)OC=N [NH][CH]OC(=O)NC(=N)N N=COC(=O)NC(=[NH2])[NH] 14.16466 |
| 55610 [O-]C(=O)CC(=[NH2+])NC=N N=CNC(=[NH2])[CH2].O=C=O [O]C(=O)CC(=[NH2])NC=N 20.96918 |
| 55645 CC([NH3+])(CC([O-])=O)C#C C[C@](C#C)(CC(=O)O)N C[C@](C#C)(CC(=O)[O])[NH3] 10.02983 |
| 55677 [O-]C(=O)CN(C=N)C=[NH2+] N=CN(CC(=O)O)C=N N=CN(CC(=O)[O])C=[NH2] 38.65007 |
| 55692 CC1(CC([O-])=O)CC[NH2+]1 C[C@@]1(CC(=O)O)CCN1 C[C@@]1(CC(=O)[O])CC[NH2]1 10.92276 |
| 55693 CC1(CC([O-])=O)C[NH2+]C1 NC[C@]1(C)COC(=O)C1 [O]C(=O)CC1(C)C[NH2]C1 29.97229 |
| 55700 [NH3+]C1(CC([O-])=O)CCC1 OC(=O)CC1(N)CCC1 [O]C(=O)CC1([NH3])CCC1 10.21145 |
| 55702 [NH3+]C1(CC([O-])=O)COC1 OC(=O)CC1(N)COC1 [O]C(=O)CC1([NH3])COC1 59.26664 |
| 55703 OC1(CC([O-])=O)C[NH2+]C1 OC(=O)CC1([O])C[NH2]C1 [O]C(=O)CC1(O)C[NH2]C1 46.14262 |
| 55753 [O-]C(=O)CC12CC(C1)[NH2+]2 OC(=O)C[C@]12C[C@H](C1)N2 [O]C(=O)C[C@]12C[C@H](C1)[NH2]2 45.99734 |
| 55775 [O-]C(=O)CC12CC1C[NH2+]2 OC(=O)C[C@@]12C[C@H]2CN1 [O]C(=O)C[C@@]12C[C@H]2C[NH2]1 10.25097 |
| 55776 [O-]C(=O)CC12CC1[NH2+]C2 O=C1OC[C@@]2(C1)C[C@H]2N [O]C(=O)C[C@]12C[NH2][C@@H]2C1 39.38065 |
| 55790 [O-]C(=O)CC1=CC[NH2+]C1 OC(=O)CC1=CCNC1 [O]C(=O)CC1=CC[NH2]C1 21.20782 |
| 55791 [O-]C(=O)CC1=[NH+]CCN1 C=C1NCCN1.O=C=O [O]C(=O)C[C]1NCCN1 47.01030 |
| 55810 [O-]C(=O)CC1C2CC1[NH2+]2 O=C1O[C@@H]2[C@H](C1)[C@H](C2)N [O]C(=O)C[C@@H]1[C@@H]2C[C@H]1[NH2]2 31.02903 |
| 55811 [O-]C(=O)CC1C2C[NH+]1C2 OC(=O)C[C@H]1[C@@H]2CN1C2 [O]C(=O)C[C@H]1[C@@H]2C[N@H]1C2 8.905112 |
| 55812 [O-]C(=O)C[NH+]1C2CC1C2 OC(=O)CN1[C@@H]2C[C@H]1C2 [O]C(=O)C[NH]1[C@@H]2C[C@H]1C2 8.328145 |
| 55830 [O-]C(=O)CC1C2C[NH2+]C12 OC(=O)C[C@@H]1[C@H]2[C@@H]1CN2 [O]C(=O)C[C@@H]1[C@H]2[C@@H]1C[NH2]2 39.92061 |
| 55846 [O-]C(=O)CC1CC(=[NH2+])N1 N[C]1C[C@@H]([N]1)CC(=O)O N[C]1C[C@@H](N1)CC(=O)[O] 10.37448 |
| 55863 CC1(C)[NH2+]C1CC([O-])=O OC(=O)C[C@@H]1NC1(C)C [O]C(=O)C[C@@H]1[NH2]C1(C)C 29.07017 |
| 55865 CC1([NH3+])CC1CC([O-])=O C[C@@]1(N)C[C@H]1CC(=O)O C[C@@]1([NH3])C[C@H]1CC(=O)[O] 18.92639 |
| 55910 [O-]C(=O)CC1CN1C=[NH2+] N[C]N1C[C@@H]1CC(=O)O N[CH]N1C[C@@H]1CC(=O)[O] 39.99177 |
| 55945 [O-]C(=O)CC1C[NH+]2CC12 O=C1OC[C@H](C1)[C@@H]1CN1 [O]C(=O)C[C@H]1C[N@@H]2[C@H]1C2 39.84017 |
| 55946 [O-]C(=O)CC1[NH2+]C2CC12 OC(=O)C[C@H]1N[C@@H]2[C@H]1C2 [O]C(=O)C[C@H]1[NH2][C@@H]2[C@H]1C2 49.38551 |
| 55947 [O-]C(=O)C[NH+]1CC2CC12 OC(=O)CN1C[C@@H]2[C@H]1C2 [O]C(=O)C[NH]1C[C@@H]2[C@H]1C2 39.34064 |
| 55962 [O-]C(=O)CC1C[NH+]=CN1 OC(=O)C[C@H]1CN[CH][N]1 [O]C(=O)C[C@H]1CN[CH]N1 8.192589 |
| 55963 [O-]C(=O)C[NH+]1CC=CC1 OC(=O)CN1CC=CC1 [O]C(=O)C[NH]1CC=CC1 8.603663 |
| 55998 [O-]C(=O)CC1CNC1=[NH2+] OC(=O)C[C@H]1CNC1=N N[C]1NC[C@@H]1CC(=O)[O] 11.93938 |
| 55999 [O-]C(=O)CN1CCC1=[NH2+] O=C1CN2[C@@](O1)(N)CC2 N[C]1CCN1CC(=O)[O] 25.86132 |
| 56014 [O-]C(=O)CC1CNC=[NH+]1 OC(=O)C[C@H]1CN[CH][N]1 [O]C(=O)C[C@H]1CN[CH]N1 8.073577 |
| 56015 [O-]C(=O)CC1[NH2+]CC=C1 OC(=O)C[C@H]1NCC=C1 [O]C(=O)C[C@H]1[NH2]CC=C1 9.008517 |
| 56016 [O-]C(=O)CN1CC[NH+]=C1 [CH2]N1[CH]NCC1.O=C=O [O]C(=O)CN1[CH]NCC1 43.69943 |
| 56040 [O-]C(=O)CC1CCC[NH2+]1 OC(=O)C[C@H]1CCCN1 [O]C(=O)C[C@H]1CCC[NH2]1 8.502267 |
| 56041 [O-]C(=O)CC1CC[NH2+]C1 OC(=O)C[C@@H]1CNCC1 [O]C(=O)C[C@@H]1C[NH2]CC1 32.11681 |
| 56042 [O-]C(=O)C[NH+]1CCCC1 OC(=O)CN1CCCC1 [O]C(=O)C[NH]1CCCC1 9.448428 |
| 56044 NC(=[NH+]CC([O-])=O)C#C NC(=NCC(=O)O)C#C [O]C(=O)CNC(=[NH2])C#C 8.994631 |
| 56050 [O-]C(=O)C[NH+]=C1CCN1 OC(=O)CN=C1CCN1 [O]C(=O)CN[C]1CCN1 15.69001 |
| 56055 [O-]C(=O)C[NH+]=CN1CC1 C=[NH][CH]N1CC1.O=C=O [O]C(=O)CN[CH]N1CC1 48.60857 |
| 56072 [O-]C(=O)CN=CNC=[NH2+] [NH2]=CNC=N[CH2].O=C=O [O]C(=O)CN=CNC=[NH2] 53.49413 |
| 56108 NC(=[NH2+])C[N-]C(=O)C#N N#CC1=NCC(O1)(N)N NC(=[NH2])C[N]C(=O)C#N 30.36073 |
| 56121 [O-]C(=O)CNC(=[NH2+])C#C NC(=NCC(=O)O)C#C [O]C(=O)CNC(=[NH2])C#C 9.066741 |
| 56148 CC(C)(C)[NH2+]CC([O-])=O OC(=O)CNC(C)(C)C [O]C(=O)C[NH2]C(C)(C)C 13.37481 |
| 56150 CC(C)([NH3+])CCC([O-])=O OC(=O)CCC(N)(C)C [O]C(=O)CCC([NH3])(C)C 19.74098 |
| 56170 CC1(CC1)[NH2+]CC([O-])=O OC(=O)CNC1(C)CC1 [O]C(=O)C[NH2]C1(C)CC1 13.86043 |
| 56174 CC1(CCC([O-])=O)C[NH2+]1 OC(=O)CC[C@]1(C)CN1 [O]C(=O)CC[C@]1(C)C[NH2]1 19.09411 |
| 56184 [NH3+]C1(CCC([O-])=O)CC1 OC(=O)CCC1(N)CC1 [O]C(=O)CCC1([NH3])CC1 21.54726 |
| 56212 [O-]C(=O)CCC1CC[NH2+]1 OC(=O)CC[C@H]1CCN1 [O]C(=O)CC[C@H]1CC[NH2]1 19.23496 |
| 56213 [O-]C(=O)CCC1C[NH2+]C1 OC(=O)CCC1CNC1 [O]C(=O)CCC1C[NH2]C1 35.07604 |
| 56214 [O-]C(=O)CC[NH+]1CCC1 OC(=O)CCN1CCC1 [O]C(=O)CC[NH]1CCC1 17.71333 |
| 56215 [O-]C(=O)C[NH2+]C1CCC1 OC(=O)CNC1CCC1 [O]C(=O)C[NH2]C1CCC1 12.50450 |
| 56216 [O-]C(=O)CNC1C[NH2+]C1 OC(=O)CNC1CNC1 [O]C(=O)CNC1C[NH2]C1 22.60316 |
| 56217 [O-]C(=O)C[NH2+]C1COC1 OC(=O)CNC1COC1 [O]C(=O)C[NH2]C1COC1 52.46951 |
| 56218 [O-]C(=O)COC1C[NH2+]C1 OC(=O)COC1CNC1 [O]C(=O)COC1C[NH2]C1 17.68578 |
| 56219 CC(N)=[NH+]CCC([O-])=O CC(=N)NCCC(=O)O CC(=[NH2])NCCC(=O)[O] 20.96996 |
| 56220 NC(N)=[NH+]CCC([O-])=O NC(=N)NCCC(=O)O NC(=[NH2])NCCC(=O)[O] 20.54774 |
| 56221 CC(=[NH2+])NCCC([O-])=O CC(=N)NCCC(=O)O CC(=[NH2])NCCC(=O)[O] 20.03674 |
| 56232 CC(=O)C[NH2+]CC([O-])=O CC(=O)CNCC(=O)O CC(=O)C[NH2]CC(=O)[O] 9.932367 |
| 56237 NC(=[NH2+])CCCC([O-])=O NC(=N)CCCC(=O)O NC(=[NH2])CCCC(=O)[O] 22.24347 |
| 56238 NC(=[NH2+])CNCC([O-])=O OC(=O)C[NH]=CC(=[NH2])N NC(=[NH2])CNCC(=O)[O] 39.91250 |
| 56239 NC(=[NH2+])COCC([O-])=O NC(=N)COCC(=O)O NC(=[NH2])COCC(=O)[O] 18.47067 |
| 56240 NC(=[NH2+])NCCC([O-])=O NC(=N)NCCC(=O)O NC(=[NH2])NCCC(=O)[O] 20.60889 |
| 56241 NC(=[NH2+])OCCC([O-])=O NC(=O)N.O=C=O.C=C [O]C(=O)CCOC(=[NH2])N 35.84893 |
| 56246 NC(=O)C[NH2+]CC([O-])=O NC(=O)CNCC(=O)O NC(=O)C[NH2]CC(=O)[O] 36.89230 |
| 56277 [O-]C(=O)CCCC1C[NH2+]1 OC(=O)CCC[C@H]1CN1 [O]C(=O)CCC[C@H]1C[NH2]1 28.92745 |
| 56278 [O-]C(=O)CC[NH2+]C1CC1 OC(=O)CCNC1CC1 [O]C(=O)CC[NH2]C1CC1 40.69446 |
| 56279 [O-]C(=O)C[NH2+]CC1CC1 OC(=O)CNCC1CC1 [O]C(=O)C[NH2]CC1CC1 9.930581 |
| 56280 [O-]C(=O)C[NH2+]CC1CN1 OC(=O)CNC[C@H]1CN1 [O]C(=O)C[NH2]C[C@H]1CN1 9.867565 |
| 56281 [O-]C(=O)C[NH2+]CC1CO1 OC(=O)CNC[C@H]1CO1 [O]C(=O)C[NH2]C[C@H]1CO1 71.77412 |
| 56308 [O-]C(=O)CC[NH2+]CC#C C#CCNCCC(=O)O C#CC[NH2]CCC(=O)[O] 16.88337 |
| 56309 [O-]C(=O)C[NH2+]CCC#C C#CCCNCC(=O)O C#CCC[NH2]CC(=O)[O] 10.40507 |
| 56310 [O-]C(=O)C[NH2+]CCC#N N#CCCNCC(=O)O N#CCC[NH2]CC(=O)[O] 10.57211 |
| 56344 [O-]C(=O)CC[NH2+]CC=O NCC=O.O=C=O.C=C O=CC[NH2]CCC(=O)[O] 49.89405 |
| 56345 [O-]C(=O)C[NH2+]CCC=O O=CCCNCC(=O)O O=CCC[NH2]CC(=O)[O] 66.35928 |
| 56395 [NH3+]C(C#C)C#CC([O-])=O N[C@@H](C#C)C#CC(=O)O [NH3][C@@H](C#C)C#CC(=O)[O] 11.16043 |
| 56428 CC(C#C)C(=O)C(N)=N C[C@H](C(=O)C(=N)N)C#C C[C@H](C(=O)C(=[NH2])[NH])C#C 9.193262 |
| 56430 CC(C#N)C(=O)C(N)=N C[C@H](C(=O)C(=N)N)C#N C[C@H](C(=O)C(=[NH2])[NH])C#N 32.50404 |
| 56431 NC(=N)C(=O)C(O)C#C NC(=N)C(=O)[C@H](C#C)O [NH]C(=[NH2])C(=O)[C@H](C#C)O 2.141961 |
| 56432 NC(=N)C(=O)C(O)C#N NC(=N)C(=O)[C@H](C#N)O [NH]C(=[NH2])C(=O)[C@H](C#N)O 48.49670 |
| 56542 CC(C#C)C([NH3+])C([O-])=O C#C[C@@H]([C@H](C(=O)O)N)C C#C[C@@H]([C@H](C(=O)[O])[NH3])C 14.51884 |
| 56554 CC(C([NH3+])C#C)C([O-])=O C#C[C@@H]([C@@H](C(=O)O)C)N C#C[C@@H]([C@@H](C(=O)[O])C)[NH3] 7.778712 |
| 56563 NC(C([NH3+])C#C)C([O-])=O C#C[C@@H]([C@@H](C(=O)O)N)N C#C[C@@H]([C@@H](C(=O)[O])N)[NH3] 15.94150 |
| 56564 [NH3+]C(C#C)C(O)C([O-])=O C#C[C@@H]([C@H](C(=O)O)O)N C#C[C@@H]([C@H](C(=O)[O])O)[NH3] 12.88135 |
| 56567 [NH3+]C(C(O)C#C)C([O-])=O C#C[C@@H]([C@@H](C(=O)O)N)O C#C[C@@H]([C@@H](C(=O)[O])[NH3])O 36.80175 |
| 57127 [NH3+]C(C#CC#C)C([O-])=O N[C@H](C(=O)O)C#CC#C [NH3][C@H](C(=O)[O])C#CC#C 14.73603 |
| 57166 CN(C(N)=N)C(=O)C#C CN(C(=N)N)C(=O)C#C CN(C(=[NH2])[NH])C(=O)C#C 8.460244 |
| 57167 CN(C(N)=N)C(=O)C#N CN(C(=N)N)C(=O)C#N CN(C(=[NH2])[NH])C(=O)C#N 8.430604 |
| 57178 CN(C(N)=N)C(=O)C=O CN(C(=N)N)C(=O)C=O CN(C(=[NH2])[NH])C(=O)C=O 10.85206 |
| 57189 CC(C([O-])=O)C(C)(C)[NH3+] C[C@H](C(N)(C)C)C(=O)O C[C@H](C([NH3])(C)C)C(=O)[O] 9.531329 |
| 57190 CC(C)(C)C([NH3+])C([O-])=O N[C@H](C(C)(C)C)C(=O)O [NH3][C@H](C(C)(C)C)C(=O)[O] 18.98870 |
| 57192 CC(C)([NH3+])C(N)C([O-])=O N[C@H](C(N)(C)C)C(=O)O N[C@H](C([NH3])(C)C)C(=O)[O] 18.80668 |
| 57193 CC(C)([NH3+])C(O)C([O-])=O O[C@H](C(N)(C)C)C(=O)O O[C@H](C([NH3])(C)C)C(=O)[O] 14.47459 |
| 57194 CC(C)(O)C([NH3+])C([O-])=O OC(=O)[C@@H](C(O)(C)C)N [O]C(=O)[C@@H](C(O)(C)C)[NH3] 48.27602 |
| 57210 CC(C([O-])=O)C1(C)C[NH2+]1 C[C@H]([C@@]1(C)CN1)C(=O)O C[C@H]([C@@]1(C)C[NH2]1)C(=O)[O] 14.55004 |
| 57211 CC(C([O-])=O)C1([NH3+])CC1 C[C@H](C1(N)CC1)C(=O)O C[C@H](C1([NH3])CC1)C(=O)[O] 13.68891 |
| 57212 CC1(CC1)C([NH3+])C([O-])=O N[C@H](C1(C)CC1)C(=O)O [NH3][C@H](C1(C)CC1)C(=O)[O] 10.61305 |
| 57214 CC1(CN1)C([NH3+])C([O-])=O C[C@]1(CN1)[C@H](C(=O)O)N C[C@]1(CN1)[C@H](C(=O)[O])[NH3] 18.17476 |
| 57216 CC1(CO1)C([NH3+])C([O-])=O C[C@]1(CO1)[C@H](C(=O)O)N C[C@]1(CO1)[C@H](C(=O)[O])[NH3] 16.40583 |
| 57221 NC(C([O-])=O)C1([NH3+])CC1 N[C@H](C1(N)CC1)C(=O)O N[C@H](C1([NH3])CC1)C(=O)[O] 26.68150 |
| 57222 [NH3+]C(C([O-])=O)C1(O)CC1 OC(=O)[C@@H](C1(O)CC1)N [O]C(=O)[C@@H](C1(O)CC1)[NH3] 47.43968 |
| 57223 [NH3+]C1(CC1)C(O)C([O-])=O O[C@H](C1(N)CC1)C(=O)O O[C@H](C1([NH3])CC1)C(=O)[O] 15.77283 |
| 57798 CC([NH3+])C#CCC([O-])=O C[C@H](C#CCC(=O)O)N C[C@H](C#CCC(=O)[O])[NH3] 11.14348 |
| 57928 CC(C)C(=O)NC(N)=N CC(C(=O)NC(=N)N)C CC(C(=O)NC(=[NH2])[NH])C 15.41965 |
| 57942 CC(O)C(=O)NC(N)=N C[C@H](C(=O)NC(=N)N)O C[C@H](C(=O)NC(=[NH2])[NH])O 13.62724 |
| 57945 CN(C)C(=[NH2+])CC([O-])=O [CH2]C(=[NH2])N(C)C.O=C=O CN(C(=[NH2])CC(=O)[O])C 38.59931 |
| 57981 CC([NH3+])C(=O)[N-]CC#N C[C@H](C(=NCC#N)O)N C[C@H](C(=O)[N]CC#N)[NH3] 10.46332 |
| 58022 CC([NH3+])C(C#C)C([O-])=O C[C@H]([C@H](C(=O)O)C#C)N C[C@H]([C@H](C(=O)[O])C#C)[NH3] 16.98465 |
| 58024 CC([NH3+])C(C#N)C([O-])=O C[C@H]([C@H](C(=O)O)C#N)N C[C@H]([C@H](C(=O)[O])C#N)[NH3] 16.90426 |
| 58031 C[NH+](C)C(C#C)C([O-])=O CN([C@H](C(=O)O)C#C)C C[NH]([C@H](C(=O)[O])C#C)C 14.80656 |
| 58087 CC(C)C(C)([NH3+])C([O-])=O CC([C@](C(=O)O)(N)C)C CC([C@](C(=O)[O])([NH3])C)C 10.13458 |
| 58090 CC([NH3+])C(C)(C)C([O-])=O C[C@H](C(C(=O)O)(C)C)N C[C@H](C(C(=O)[O])(C)C)[NH3] 11.75579 |
| 58091 CC([NH3+])C(C)(N)C([O-])=O C[C@](C(=O)O)([C@H](N)C)N C[C@](C(=O)[O])([C@H]([NH3])C)N 17.82192 |
| 58092 CC([NH3+])C(C)(O)C([O-])=O C[C@](C(=O)O)([C@H](N)C)O C[C@](C(=O)[O])([C@H]([NH3])C)O 42.78535 |
| 58095 CC(O)C(C)([NH3+])C([O-])=O C[C@H]([C@](C(=O)O)(N)C)O C[C@H]([C@](C(=O)[O])([NH3])C)O 8.518726 |
| 58098 C[NH+](C)C(C)(C)C([O-])=O CN(C(C(=O)O)(C)C)C C[NH](C(C(=O)[O])(C)C)C 17.08160 |
| 58277 CC(C)C([NH3+])CC([O-])=O N[C@H](C(C)C)CC(=O)O [NH3][C@H](C(C)C)CC(=O)[O] 8.792098 |
| 58280 CC(C)[NH+](C)CC([O-])=O CC(N(CC(=O)O)C)C CC([NH](CC(=O)[O])C)C 15.26443 |
| 58282 CC([NH3+])C(C)CC([O-])=O C[C@H]([C@H](N)C)CC(=O)O C[C@H]([C@H]([NH3])C)CC(=O)[O] 19.71494 |
| 58283 CC([NH3+])C(O)CC([O-])=O C[C@H]([C@H](CC(=O)O)O)N C[C@H]([C@H](CC(=O)[O])O)[NH3] 49.51890 |
| 58291 CC(O)C([NH3+])CC([O-])=O OC(=O)C[C@@H]([C@H](O)C)N [O]C(=O)C[C@@H]([C@H](O)C)[NH3] 8.586451 |
| 58612 CC([NH3+])C1(CC1)C([O-])=O C[C@H](C1(CC1)C(=O)O)N C[C@H](C1(CC1)C(=O)[O])[NH3] 13.31873 |
| 58613 CC([NH3+])C1(CN1)C([O-])=O CC=C1NC1.O=C=O.N C[C@H]([C@]1(CN1)C(=O)[O])[NH3] 34.31552 |
| 58621 C[NH+](C)C1(CC1)C([O-])=O CN(C1(CC1)C(=O)O)C C[NH](C1(CC1)C(=O)[O])C 17.54079 |
| 58975 CC([NH3+])C1=CC(=O)O[CH-]1 C[C@H](C1=COC(=O)C1)N C[C@H](C1=COC(=O)[CH]1)[NH3] 41.38001 |
| 59444 CC([NH3+])C1CC1C([O-])=O C[C@H]([C@H]1C[C@H]1C(=O)O)N C[C@H]([C@H]1C[C@H]1C(=O)[O])[NH3] 19.22818 |
| 59445 CC([NH3+])C1NC1C([O-])=O C[C@H]([C@H]1N[C@H]1C(=O)O)N C[C@H]([C@H]1N[C@H]1C(=O)[O])[NH3] 18.40274 |
| 59446 CC([NH3+])C1OC1C([O-])=O C[C@H]([C@H]1O[C@H]1C(=O)O)N C[C@H]([C@H]1O[C@H]1C(=O)[O])[NH3] 17.29612 |
| 59455 C[NH+](C)C1CC1C([O-])=O CN([C@H]1C[C@H]1C(=O)O)C C[NH]([C@H]1C[C@H]1C(=O)[O])C 20.13718 |
| 59816 CN(C)C=[NH+]CC([O-])=O CN(C=NCC(=O)O)C CN([CH]NCC(=O)[O])C 7.682579 |
| 59823 CC([NH3+])CC#CC([O-])=O C[C@H](CC#CC(=O)O)N C[C@H](CC#CC(=O)[O])[NH3] 10.60950 |
| 59845 CC(C)CC(=O)C(N)=N CC(CC(=O)C(=N)N)C CC(CC(=O)C(=[NH2])[NH])C 9.732167 |
| 59851 CC(C)NC(=O)C(N)=N CC(NC(=O)C(=N)N)C CC(NC(=O)C(=[NH2])[NH])C 11.54463 |
| 59854 CC(C)OC(=O)C(N)=N CC(OC(=O)C(=N)N)C CC(OC(=O)C(=[NH2])[NH])C 2.458108 |
| 59857 CC(O)CC(=O)C(N)=N C[C@H](CC(=O)C(=N)N)O C[C@H](CC(=O)C(=[NH2])[NH])O 16.25649 |
| 59860 CN(C)CC(=O)C(N)=N CN(CC(=O)C(=N)N)C CN(CC(=O)C(=[NH2])[NH])C 9.718808 |
| 59932 CC([NH3+])C[C-](C#N)C#N C[C@H](CC(C#N)C#N)N C[C@H](C[C](C#N)C#N)[NH3] 49.61042 |
| 59958 CC(C)CC([NH3+])C([O-])=O N[C@@H](C(=O)O)CC(C)C [NH3][C@@H](C(=O)[O])CC(C)C 15.05966 |
| 59963 CC(C)[NH2+]C(C)C([O-])=O C[C@@H](C(=O)O)NC(C)C C[C@@H](C(=O)[O])[NH2]C(C)C 19.00602 |
| 59967 CC([NH3+])CC(C)C([O-])=O C[C@@H](C(=O)O)C[C@H](N)C C[C@@H](C(=O)[O])C[C@H]([NH3])C 20.54491 |
| 59968 CC([NH3+])CC(O)C([O-])=O C[C@H](C[C@H](C(=O)O)O)N C[C@H](C[C@H](C(=O)[O])O)[NH3] 45.77503 |
| 59971 CC(O)CC([NH3+])C([O-])=O C[C@H](C[C@H](C(=O)O)N)O C[C@H](C[C@H](C(=O)[O])[NH3])O 15.10102 |
| 59976 C[NH+](C)CC(N)C([O-])=O N[C@@H](C(=O)O)CN(C)C N[C@@H](C(=O)[O])C[NH](C)C 15.12041 |
| 60316 CC([NH3+])C[N-]C(=O)C#N C[C@H](CNC(=O)C#N)N C[C@H](C[N]C(=O)C#N)[NH3] 13.11622 |
| 60426 CC(C)C[NH2+]CC([O-])=O CC(CNCC(=O)O)C CC(C[NH2]CC(=O)[O])C 11.45738 |
| 60429 CC(C)[NH2+]CCC([O-])=O CC(NCCC(=O)O)C CC([NH2]CCC(=O)[O])C 39.97819 |
| 60432 CC([NH3+])CCCC([O-])=O C[C@H](CCCC(=O)O)N C[C@H](CCCC(=O)[O])[NH3] 28.13069 |
| 60433 CC([NH3+])COCC([O-])=O C[C@H](COCC(=O)O)N C[C@H](COCC(=O)[O])[NH3] 19.03027 |
| 60441 CC(O)C[NH2+]CC([O-])=O C[C@H](CNCC(=O)O)O C[C@H](C[NH2]CC(=O)[O])O 38.19487 |
| 60444 C[NH+](C)CCCC([O-])=O CN(CCCC(=O)O)C C[NH](CCCC(=O)[O])C 49.41233 |
| 60605 CC(C1CC1[NH3+])C([O-])=O C[C@H](C(=O)O)[C@H]1C[C@H]1N C[C@H](C(=O)[O])[C@H]1C[C@H]1[NH3] 13.46006 |
| 60612 CC(C1[NH2+]C1C)C([O-])=O C[C@H](C(=O)O)[C@H]1N[C@H]1C C[C@H](C(=O)[O])[C@H]1[NH2][C@H]1C 31.65923 |
| 60617 CC1CC1C([NH3+])C([O-])=O C[C@H]1C[C@H]1[C@H](C(=O)O)N C[C@H]1C[C@H]1[C@H](C(=O)[O])[NH3] 10.80035 |
| 60622 CC1NC1C([NH3+])C([O-])=O C[C@H]1N[C@H]1[C@H](C(=O)O)N C[C@H]1N[C@H]1[C@H](C(=O)[O])[NH3] 16.33002 |
| 60625 CC1OC1C([NH3+])C([O-])=O C[C@H]1O[C@H]1[C@H](C(=O)O)N C[C@H]1O[C@H]1[C@H](C(=O)[O])[NH3] 36.33225 |
| 60630 CN1CC1C([NH3+])C([O-])=O CN1C[C@H]1[C@H](C(=O)O)N CN1C[C@H]1[C@H](C(=O)[O])[NH3] 9.277691 |
| 60634 [NH3+]C(C1CC1O)C([O-])=O OC(=O)[C@H]([C@H]1C[C@H]1O)N [O]C(=O)[C@H]([C@H]1C[C@H]1O)[NH3] 9.791030 |
| 60635 [NH3+]C1CC1C(O)C([O-])=O N[C@H]1C[C@H]1[C@H](C(=O)O)O [NH3][C@H]1C[C@H]1[C@H](C(=O)[O])O 45.25389 |
| 60641 CC(C1CC[NH2+]1)C([O-])=O C[C@H](C(=O)O)[C@H]1CCN1 C[C@H](C(=O)[O])[C@H]1CC[NH2]1 17.97824 |
| 60644 CC(C1C[NH2+]C1)C([O-])=O NC[C@@H]1COC(=O)[C@H]1C C[C@H](C(=O)[O])C1C[NH2]C1 30.98306 |
| 60647 CC([NH+]1CCC1)C([O-])=O C[C@H](C(=O)O)N1CCC1 C[C@H](C(=O)[O])[NH]1CCC1 8.176120 |
| 60655 [NH3+]C(C1CCC1)C([O-])=O N[C@H](C(=O)O)C1CCC1 [NH3][C@H](C(=O)[O])C1CCC1 12.12551 |
| 60656 NC(C1CC[NH2+]1)C([O-])=O N[C@H](C(=O)O)[C@H]1CCN1 N[C@H](C(=O)[O])[C@H]1CC[NH2]1 8.294080 |
| 60657 [NH3+]C(C1CCO1)C([O-])=O N[C@H](C(=O)O)[C@H]1CCO1 [NH3][C@H](C(=O)[O])[C@H]1CCO1 15.90453 |
| 60658 [NH3+]C(C1COC1)C([O-])=O N[C@H](C(=O)O)C1COC1 [NH3][C@H](C(=O)[O])C1COC1 60.45031 |
| 60659 OC(C1CC[NH2+]1)C([O-])=O O[C@H](C(=O)O)[C@H]1CCN1 O[C@H](C(=O)[O])[C@H]1CC[NH2]1 38.97197 |
| 60664 CC([NH+]=C(C)N)C([O-])=O OC(=O)[C@H](N=C(N)C)C CC(=[NH2])N[C@@H](C(=O)[O])C 47.53467 |
| 60665 CC([NH+]=C(N)N)C([O-])=O OC(=O)[C@H](N=C(N)N)C NC(=[NH2])N[C@@H](C(=O)[O])C 9.223288 |
| 60715 CC(C=O)C(=O)C(N)=N C[C@H](C(=O)C(=N)N)C=O C[C@H](C(=O)C(=[NH2])[NH])C=O 4.575405 |
| 60720 CN(C=N)C(=O)C(N)=N N=CN(C(=O)C(=N)N)C N=CN(C(=O)C(=[NH2])[NH])C 10.54595 |
| 60725 CN(C=O)C(=O)C(N)=N CN(C(=O)C(=N)N)C=O CN(C(=O)C(=[NH2])[NH])C=O 10.48658 |
| 60727 NC(=N)C(=O)C(O)C=O NC(=N)C(=O)[C@H](C=O)O [NH]C(=[NH2])C(=O)[C@H](C=O)O 9.005220 |
| 60810 CC(N(C)C=[NH2+])C([O-])=O O=C1O[C@@H](N([C@@H]1C)C)N [NH2]=CN([C@@H](C(=O)[O])C)C 41.25578 |
| 61290 C[NH+](CC#C)CC([O-])=O C#CCN(CC(=O)O)C C#CC[NH](CC(=O)[O])C 10.69098 |
| 61295 [NH3+]C(CC#C)CC([O-])=O C#CC[C@@H](CC(=O)O)N C#CC[C@@H](CC(=O)[O])[NH3] 7.871410 |
| 61297 [NH3+]C(CC#N)CC([O-])=O N#CC[C@@H](CC(=O)O)N N#CC[C@@H](CC(=O)[O])[NH3] 7.901926 |
| 61413 CC(CC(N)=[NH2+])C([O-])=O NC(=N)C[C@@H](C(=O)O)C NC(=[NH2])C[C@@H](C(=O)[O])C 21.05898 |
| 61416 CC(CC([O-])=O)C(N)=[NH2+] OC(=O)C[C@@H](C(=N)N)C [O]C(=O)C[C@@H](C(=[NH2])N)C 23.38905 |
| 61417 CC(NC(C)=[NH2+])C([O-])=O OC(=O)[C@H](N=C(N)C)C CC(=[NH2])N[C@@H](C(=O)[O])C 47.97193 |
| 61420 CC(NC(N)=[NH2+])C([O-])=O OC(=O)[C@H](N=C(N)N)C NC(=[NH2])N[C@@H](C(=O)[O])C 9.411635 |
| 61425 CC(OC(N)=[NH2+])C([O-])=O NC(=N)O[C@@H](C(=O)O)C NC(=[NH2])O[C@@H](C(=O)[O])C 17.97789 |
| 61432 CN(CC([O-])=O)C(C)=[NH2+] OC(=O)CN(C(=N)C)C [O]C(=O)CN(C(=[NH2])C)C 13.32795 |
| 61433 CN(CC([O-])=O)C(N)=[NH2+] OC(=O)CN(C(=N)N)C [O]C(=O)CN(C(=[NH2])N)C 14.78272 |
| 61434 NC(=[NH2+])C(O)CC([O-])=O OC(=O)C[C@@H](C(=N)N)O [O]C(=O)C[C@@H](C(=[NH2])N)O 48.43173 |
| 61437 NC(CC(N)=[NH2+])C([O-])=O NC(=N)C[C@@H](C(=O)O)N NC(=[NH2])C[C@@H](C(=O)[O])N 15.43283 |
| 61439 NC(=O)CC([NH3+])C([O-])=O NC(=O)C[C@H](C(=O)O)N NC(=O)C[C@H](C(=O)[O])[NH3] 12.59176 |
| 61441 NC(=O)C([NH3+])CC([O-])=O OC(=O)C[C@@H](C(=O)N)N [O]C(=O)C[C@@H](C(=O)N)[NH3] 9.236918 |
| 61464 C[NH+](CC([O-])=O)C1CC1 CN(C1CC1)CC(=O)O C[NH](C1CC1)CC(=O)[O] 15.19272 |
| 61468 [NH3+]C(CC([O-])=O)C1CC1 N[C@H](C1CC1)CC(=O)O [NH3][C@H](C1CC1)CC(=O)[O] 7.812114 |
| 61469 [NH3+]C(CC([O-])=O)C1CN1 N[C@H]([C@H]1CN1)CC(=O)O [NH3][C@H]([C@H]1CN1)CC(=O)[O] 10.16153 |
| 61470 [NH3+]C(CC([O-])=O)C1CO1 N[C@H]([C@H]1CO1)CC(=O)O [NH3][C@H]([C@H]1CO1)CC(=O)[O] 64.59120 |
| 61554 CC(CC1C[NH2+]1)C([O-])=O C[C@H](C(=O)O)C[C@H]1CN1 C[C@H](C(=O)[O])C[C@H]1C[NH2]1 21.74422 |
| 61559 CC([NH2+]C1CC1)C([O-])=O C[C@H](C(=O)O)NC1CC1 C[C@H](C(=O)[O])[NH2]C1CC1 47.51594 |
| 61572 [NH3+]C(CC1CC1)C([O-])=O N[C@H](C(=O)O)CC1CC1 [NH3][C@H](C(=O)[O])CC1CC1 14.16008 |
| 61573 [NH3+]C(CC1CN1)C([O-])=O N[C@H](C(=O)O)C[C@H]1CN1 [NH3][C@H](C(=O)[O])C[C@H]1CN1 15.73329 |
| 61574 [NH3+]C(CC1CO1)C([O-])=O N[C@H](C(=O)O)C[C@H]1CO1 [NH3][C@H](C(=O)[O])C[C@H]1CO1 68.82621 |
| 61575 [NH3+]C(CN1CC1)C([O-])=O N[C@H](C(=O)O)CN1CC1 [NH3][C@H](C(=O)[O])CN1CC1 14.48038 |
| 61576 OC(CC1C[NH2+]1)C([O-])=O O[C@H](C(=O)O)C[C@H]1CN1 O[C@H](C(=O)[O])C[C@H]1C[NH2]1 22.73076 |
| 61865 CC(CC([O-])=O)NC=[NH2+] C[C@H](N=CN)CC(=O)O C[C@H](NC=[NH2])CC(=O)[O] 14.52272 |
| 61899 CC([NH2+]CC#C)C([O-])=O C[C@H](C(=O)O)NCC#C C[C@H](C(=O)[O])[NH2]CC#C 15.60714 |
| 61912 [NH3+]C(CCC#C)C([O-])=O N[C@H](C(=O)O)CCC#C [NH3][C@H](C(=O)[O])CCC#C 14.42814 |
| 61913 [NH3+]C(CCC#N)C([O-])=O N[C@H](C(=O)O)CCC#N [NH3][C@H](C(=O)[O])CCC#N 14.41512 |
| 61996 CC([NH2+]CC([O-])=O)C#C C[C@H](C#C)NCC(=O)O C[C@H](C#C)[NH2]CC(=O)[O] 37.60260 |
| 62008 [NH3+]C(CCC([O-])=O)C#C N[C@H](C#C)CCC(=O)O [NH3][C@H](C#C)CCC(=O)[O] 16.43183 |
| 62024 CC([NH2+]CC([O-])=O)C=O O=C[C@H](NCC(=O)O)C O=C[C@H]([NH2]CC(=O)[O])C 11.59268 |
| 62029 CN(CCC([O-])=O)C=[NH2+] CN([C]N)CCC(=O)O CN(C=[NH2])CCC(=O)[O] 19.28204 |
| 62084 CC(CNC=[NH2+])C([O-])=O C[C@H](C(=O)O)CN[C]N C[C@H](C(=O)[O])CNC=[NH2] 55.95016 |
| 62093 CC([NH2+]CC=O)C([O-])=O O=CCN[C@@H](C(=O)O)C O=CC[NH2][C@@H](C(=O)[O])C 14.87372 |
| 62102 NC(CNC=[NH2+])C([O-])=O N[C@H](C(=O)O)CN=CN N[C@H](C(=O)[O])CNC=[NH2] 39.16709 |
| 62103 [NH3+]C(CNC=O)C([O-])=O O=CNC[C@@H](C(=O)O)N O=CNC[C@@H](C(=O)[O])[NH3] 16.56706 |
| 62104 [NH3+]C(COC=N)C([O-])=O N[C@H](C(=O)O)CO[CH][NH] [NH3][C@H](C(=O)[O])COC=N 39.91150 |
| 62105 [NH3+]C(COC=O)C([O-])=O O=COC[C@@H](C(=O)O)N O=COC[C@@H](C(=O)[O])[NH3] 13.85551 |
| 62106 OC(CNC=[NH2+])C([O-])=O N[C@@H]1NC[C@@H](C(=O)O1)O O[C@H](C(=O)[O])CNC=[NH2] 55.77899 |
| 63510 CC1(O)CC1(C=O)C=O OC=C(CC(=O)C)C=O O=CC1(C=O)C[C@@]1(C)O 51.96260 |
| 63607 CC1(C)CN1C(=N)C#N [NH][C](N1CC1(C)C)C#N N#CC(=N)N1CC1(C)C 11.91697 |
| 63617 CC1(C)CN1C(=N)C=O O=C[C](N1CC1(C)C)[NH] O=CC(=N)N1CC1(C)C 62.83103 |
| 66422 OC12C(NC1=[NH2+])[C-]2C=O NC(=N)[C@@]1(O)C=C1C=O N[C]1N[C@@H]2[C@@]1(O)C2=C[O] 38.29440 |
| 66494 CC12C3C1C1=NC2C3O1 CC1=C[C@H]2[C@@H]1[C@H]1[N][C]1O2 C[C@]12[C@@H]3[N][C]4[C@H]1[C@H]2[C@H]3O 33.34557 |
| 66496 CC12C3N1C1CC3=CC21 C[C]1[N][C@H]2[C@@H]1[C@H]1[CH][C]1C2 C[C@@]12[C@H]3[CH][C]4[C@@H]1N2[C@@H]3C4 27.13985 |
| 66502 CC12C3C1C1=NC3C2O1 C[C@]12C=C[C@H]1O[C]1[C@H]2[N]1 C[C@]12[C@@H]3O[C]4[C@H]1[C@H]2[C@H]3[N] 23.76020 |
| 66511 NC12C3C1C1=NCC2N31 N[C][C@@H]1C[N][C]2N1C=C2 N[C@@]12[C@@H]3C[N][C]4[C@H]2[C@H]1N34 34.24200 |
| 66519 OC12C3C1C1=CCN3C21 O[C@@]12[CH][N][C@H]2C(=C1)C=C O[C@@]12[C@@H]3[C]4[C@H]2[C@H]1N3C[CH]4 27.14582 |
| 66597 CC12C3C1C1N=C2OC31 C[C@]12[N][C]1O[C@@H]1[C@H]2C=C1 C[C@]12[C]3O[C@@H]4[C@H]1[C@H]2[C@@H]4[N 23.26040 |
| 66603 OC12C3C1C1N=C2OC31 O[C@@]12N3[C]O[C@@H]4[C@H]2[C@H]1[C@H]34 O[C@]12[C]3O[C@@H]4[C@H]1[C@H]2[C@@H]4[N 38.30990 |
| 66604 OC12C3C1N1CC2=CC31 O[C@@]12[C@H]3[CH][C@H]4[C@@H]1[C]2CN34 O[C@@]12[C]3CN4[C@@H]1[C@@H]2[C@H]4[CH]3 17.73217 |
| 66868 OC12C3C=C4CN(C13)C24 [CH2]C1=C[CH][C@]2([C@@H]1[N][CH]2)O O[C@]12[C@H]3[C]4[CH][C@@H]2[C@@H]1N3C4 23.00467 |
| 67056 CC12C3CC1(CC2=O)O3 O=C1CC=C(C(=O)C1)C C[C@@]12[C@H]3C[C@@]2(O3)CC1=O 46.26912 |
| 67061 NC12C3CC1(C3)OC2=N C=C1C[CH]C(=C(O1)[NH])N N=C1O[C@]23[C@]1(N)[C@H](C2)C3 38.62851 |
| 67062 NC12C3CC1(C3)OC2=O [O][C][C](C1CC(=O)C1)N O=C1O[C@]23[C@]1(N)[C@H](C2)C3 48.70128 |
| 67239 OC12C3[NH2+]C1[C-](C=O)C23 N[C@H]1[C@@H]2[C@@]1(O)C=C2C=O [O]C=C1[C@H]2[NH2][C@H]3[C@@H]1[C@@]23O 42.39733 |
| 67720 CC12C=C3CN4C1C2C34 CC1=CC(=C)[C@H]2[C@@H]1[CH][N]2 C[C@]12[CH][C]3[C@H]4[C@@H]2[C@@H]1N4C3 34.52397 |
| 67724 OC12C=C3CN4C1C2C34 [CH2]C1=C[C]([C@@H]2[C@H]1[N][CH]2)O O[C@]12[CH][C]3[C@H]4[C@@H]2[C@@H]1N4C3 40.22108 |
| 68731 NC12CC1(C#N)C1OC21 NC1=COC=C(C1)C#N N[C@]12C[C@@]2([C@@H]2[C@H]1O2)C#N 34.62959 |
| 68732 NC12CC1(C#N)N1CC21 NC1=CCN=C(C1)C#N N[C@]12C[C@@]2(N2[C@H]1C2)C#N 36.02875 |
| 70954 CC12CC3(CC(=O)C13)O2 O=C1CC(=CC(=O)C1)C O=C1C[C@@]23[C@@H]1[C@@](C2)(O3)C 32.26663 |
| 71536 NC12CC3C1NC23C#N N#C[C]1N[C@H]2[C@@H]1C[C]2N N[C@@]12C[C@H]3[C@@H]1N[C@@]23C#N 14.69173 |
| 72314 NC12CN=C3NC1C23N NC1=C(N)[C@@H]2[C]([N]C1)N2 N[C@]12[C]3[N]C[C@@]2([C@@H]1N3)N 45.77593 |
| 72315 NC12CN=C3NC1C23O NC1=C(O)[C@@H]2[C]([N]C1)N2 N[C@@]12C[N][C]3[C@]2([C@H]1N3)O 31.75150 |
| 72317 NC12CN=C3OC1C23O N[C]1C[N][C]2[C@@]1(O)[CH]O2 N[C@@]12C[N][C]3[C@]2([C@H]1O3)O 38.98038 |
| 72319 OC12CN=C3NC1C23O OC1=CN[C][N]C[C]1O O[C@]12[C]3[N]C[C@@]2([C@@H]1N3)O 41.50881 |
| 72638 CC12[NH2+]CC1(O)[C-]2C=O O=CC1=C([C@]1(O)CN)C [O]C=C1[C@]2([C@]1(O)C[NH2]2)C 31.42778 |
| 75053 NC1=[NH+][CH-]C(=O)C(=N)N1 [NH][C]1N[C](N)N[CH]C1=O N[C@@H]1NC(=N)C(=CN1)[O] 57.10839 |
| 75644 CC1C(=O)C2C3CC12O3 C[C@@H]1C(=O)CC=CC1=O O=C1[C@H](C)[C@@]23[C@@H]1[C@@H](C2)O3 39.06896 |
| 75649 OC1C(=O)C2C3CC12O3 O[C@@H]1C(=O)CC=CC1=O O=C1[C@H](O)[C@@]23[C@@H]1[C@@H](C2)O3 48.08934 |
| 76081 [NH3+]C1C(C#C)C1C([O-])=O C#C[C@H]1[C@H]([C@H]1N)C(=O)O C#C[C@H]1[C@H]([C@H]1[NH3])C(=O)[O] 13.31961 |
| 76083 [NH3+]C1C(C#N)C1C([O-])=O N#C[C@H]1[C@H]([C@H]1N)C(=O)O N#C[C@H]1[C@H]([C@H]1[NH3])C(=O)[O] 36.49554 |
| 76133 CC1(C)C([NH3+])C1C([O-])=O N[C@H]1[C@H](C1(C)C)C(=O)O [NH3][C@H]1[C@H](C1(C)C)C(=O)[O] 9.230248 |
| 76137 CC1(O)C([NH3+])C1C([O-])=O OC(=O)[C@@H]1[C@@H]([C@@]1(C)O)N [O]C(=O)[C@@H]1[C@@H]([C@@]1(C)O)[NH3] 9.916560 |
| 76377 CC1C(C)C1([NH3+])C([O-])=O C[C@@H]1[C@@H]([C@@]1(N)C(=O)O)C C[C@@H]1[C@@H]([C@@]1([NH3])C(=O)[O])C 14.19298 |
| 76381 CC1C([NH3+])C1(N)C([O-])=O OC(=O)[C@@]1(N)[C@@H]([C@@H]1C)N [O]C(=O)[C@@]1(N)[C@@H]([C@@H]1C)[NH3] 10.27108 |
| 76382 CC1C([NH3+])C1(O)C([O-])=O OC(=O)[C@@]1(O)[C@@H]([C@@H]1C)N [O]C(=O)[C@@]1(O)[C@@H]([C@@H]1C)[NH3] 45.09249 |
| 76385 CC1C(O)C1([NH3+])C([O-])=O OC(=O)[C@@]1(N)[C@@H]([C@@H]1C)O [O]C(=O)[C@@]1([NH3])[C@@H]([C@@H]1C)O 11.39843 |
| 76392 [NH3+]C1(C(O)C1O)C([O-])=O OC(=O)[C@]1(N)[C@H]([C@H]1O)O [O]C(=O)[C@]1([NH3])[C@H]([C@H]1O)O 24.22144 |
| 76396 NC1(C([NH3+])C1O)C([O-])=O OC(=O)[C@@]1(N)[C@@H]([C@@H]1N)O [O]C(=O)[C@@]1(N)[C@@H]([C@@H]1[NH3])O 11.28881 |
| 76597 CC1C(C)N1C(=N)C#N [NH][C](N1[C@H]([C@H]1C)C)C#N C[C@@H]1[C@@H](N1C(=N)C#N)C 4.937119 |
| 76607 CC1C(C)N1C(=N)C=O O=C[C](N1[C@H]([C@H]1C)C)[NH] O=CC(=N)N1[C@H]([C@H]1C)C 19.70410 |
| 76662 CC1C([NH3+])C1CC([O-])=O OC(=O)C[C@@H]1[C@@H]([C@@H]1C)N [O]C(=O)C[C@@H]1[C@@H]([C@@H]1C)[NH3] 48.99082 |
| 76672 NC1C([NH3+])C1CC([O-])=O N[C@@H]1[C@@H]([C@@H]1CC(=O)O)N N[C@H]1[C@H]([C@H]1CC(=O)[O])[NH3] 50.87370 |
| 76673 [NH3+]C1C(O)C1CC([O-])=O OC(=O)C[C@@H]1[C@@H]([C@@H]1N)O [O]C(=O)C[C@@H]1[C@@H]([C@@H]1[NH3])O 52.52255 |
| 76962 CC1C(N1C=[NH2+])C([O-])=O [NH][CH]N1[C@H]([C@@H]1C)C(=O)O N[CH]N1[C@H]([C@@H]1C)C(=O)[O] 36.32167 |
| 77133 CC1C(NC1=[NH2+])C([O-])=O N[C]1[N][C@H]([C@@H]1C)C(=O)O N[C]1N[C@H]([C@@H]1C)C(=O)[O] 16.16279 |
| 77151 [NH3+]C1C(NC1=O)C([O-])=O OC(=O)[C@@H]1NC(=O)[C@H]1N [O]C(=O)[C@@H]1NC(=O)[C@H]1[NH3] 8.897511 |
| 77460 OC1C2(O)CC(=O)C12O O[C]1CC(=O)[C]([C@H]1O)O O=C1C[C@]2([C@]1(O)[C@H]2O)O 24.33178 |
| 77639 NC12CNC1(C#N)C2O N[C@@]12CN[C@]2([C@H]1O)C#N N[C@]12CN[C@@]2([C@H]1O)C#N 15.05992 |
| 79693 CN1C2C3CC3C1C2=O CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2C1 [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H 15.01533 |
| 79694 CN1C2C3NC3C1C2=O CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2N1 [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H 7.873769 |
| 79695 CN1C2C3OC3C1C2=O CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2O1 [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H 35.01297 |
| 80208 [NH3+]C1C2[N-]C(=O)C12C#N O=C=N[C@@H]1C=C1C#N.N N#C[C@@]12C(=O)[N][C@@H]1[C@@H]2[NH3] 45.47407 |
| 80588 CC1C2[NH2+]C(C12)C([O-])=O OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2C [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2C 12.50496 |
| 80596 NC1C2[NH2+]C(C12)C([O-])=O OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2N [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2N 12.32107 |
| 80598 OC1C2[NH2+]C(C12)C([O-])=O OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2O [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2O 26.68844 |
| 81061 [NH3+]C1C2CC1(C2)C([O-])=O N[C@H]1[C@@H]2C[C@]1(C2)C(=O)O [NH3][C@H]1[C@@H]2C[C@]1(C2)C(=O)[O] 9.556499 |
| 81062 [NH3+]C1C2CC1(N2)C([O-])=O N[C@H]1[C@H]2C[C@@]1(N2)C(=O)O [NH3][C@H]1[C@H]2C[C@@]1(N2)C(=O)[O] 15.30503 |
| 81063 [NH3+]C1C2CC1(O2)C([O-])=O N[C@H]1[C@H]2C[C@@]1(O2)C(=O)O [NH3][C@H]1[C@H]2C[C@@]1(O2)C(=O)[O] 14.46396 |
| 81201 CC1C2OC11CC(=O)C21 C[C@H]1C=CC(=O)CC1=O O=C1C[C@]23[C@@H]1[C@H](O2)[C@@H]3C 48.14018 |
| 82087 [NH3+]C1C2CC2C1C([O-])=O OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1C2 [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1 10.29903 |
| 82088 [NH3+]C1C2CN2C1C([O-])=O N[C@@H]1[C@@H](N2[C@@H]1C2)C(=O)O [NH3][C@@H]1[C@@H](N2[C@@H]1C2)C(=O)[O] 10.86178 |
| 82089 [NH3+]C1C2NC2C1C([O-])=O OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1N2 [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1 10.96707 |
| 82090 [NH3+]C1C2OC2C1C([O-])=O OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1O2 [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1 48.80337 |
| 83398 CC1C2C[NH2+]C12C([O-])=O OC(=O)[C@@]12NC[C@@H]1[C@@H]2C [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2C 20.04036 |
| 83412 NC1C2C[NH2+]C12C([O-])=O OC(=O)[C@@]12NC[C@@H]1[C@@H]2N [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2N 6.865684 |
| 83413 [NH3+]C1C2COC12C([O-])=O OC(=O)[C@@]12OC[C@@H]1[C@@H]2N [O]C(=O)[C@@]12OC[C@@H]1[C@@H]2[NH3] 15.26237 |
| 83416 OC1C2C[NH2+]C12C([O-])=O OC(=O)[C@@]12NC[C@@H]1[C@@H]2O [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2O 11.02524 |
| 84331 [NH3+][C-]1C=CC(=O)OC1=N Nc1oc(=O)ccc1N [NH3][C]1C=CC(=O)OC1=N 8.355280 |
| 84797 CC1[NH+]=CNC1C([O-])=O C[C@H]1N[CH][N][C@H]1C(=O)O C[C@H]1N[CH]N[C@H]1C(=O)[O] 17.25575 |
| 84802 [NH3+]C1C=CCC1C([O-])=O OC(=O)[C@@H]1CC=C[C@@H]1N [O]C(=O)[C@@H]1CC=C[C@@H]1[NH3] 12.03542 |
| 85155 CC1CC(=O)N1C(N)=N C[C@H]1CC(=O)N1C(=N)N C[C@H]1CC(=O)N1C(=[NH2])[NH] 13.79298 |
| 85772 CC1CN(C(N)=N)C1=O C[C@H]1CN(C1=O)C(=N)N C[C@H]1CN(C1=O)C(=[NH2])[NH] 2.298749 |
| 85780 CN1CC(C([O-])=O)C1=[NH2+] CN1C[CH][C]1N.O=C=O CN1C[C@H]([C]1N)C(=O)[O] 20.20410 |
| 85781 NC(=N)N1CC(O)C1=O NC(=N)N1C[C@H](C1=O)O [NH]C(=[NH2])N1C[C@H](C1=O)O 2.411079 |
| 85785 NC1CN(C(N)=N)C1=O NC(=N)N1C[C@@H](C1=O)N [NH]C(=[NH2])N1C[C@@H](C1=O)N 2.432465 |
| 85956 CC1CC(C)([NH2+]1)C([O-])=O C[C@@]1(C[C@@H](N1)C)C(=O)O C[C@@]1(C[C@@H]([NH2]1)C)C(=O)[O] 14.75280 |
| 85959 CC1CC([NH3+])(C1)C([O-])=O C[C@@H]1C[C@@](C1)(N)C(=O)O C[C@@H]1C[C@@](C1)([NH3])C(=O)[O] 7.963166 |
| 85964 CN1CC([NH3+])(C1)C([O-])=O CN1CC(C1)(N)C(=O)O CN1CC(C1)([NH3])C(=O)[O] 7.658812 |
| 85968 [NH3+]C1(CC(O)C1)C([O-])=O O[C@@H]1C[C@@](C1)(N)C(=O)O O[C@@H]1C[C@@](C1)([NH3])C(=O)[O] 14.81777 |
| 85969 [NH3+]C1CC(O)(C1)C([O-])=O N[C@@H]1C[C@@](C1)(O)C(=O)O [NH3][C@@H]1C[C@@](C1)(O)C(=O)[O] 40.46094 |
| 86320 CC1CC([NH3+])C1C([O-])=O C[C@H]1C[C@H]([C@H]1C(=O)O)N C[C@H]1C[C@H]([C@H]1C(=O)[O])[NH3] 11.16898 |
| 86325 CC1C[NH+](C)C1C([O-])=O C[C@H]1CN([C@H]1C(=O)O)C C[C@H]1C[NH]([C@H]1C(=O)[O])C 34.69743 |
| 86326 CC1[NH2+]C(C)C1C([O-])=O C[C@@H]1N[C@@H]([C@@H]1C(=O)O)C C[C@@H]1[NH2][C@@H]([C@@H]1C(=O)[O])C 32.22384 |
| 86329 CN1CC([NH3+])C1C([O-])=O CN1C[C@H]([C@H]1C(=O)O)N CN1C[C@H]([C@H]1C(=O)[O])[NH3] 9.530079 |
| 86333 [NH3+]C1CC(O)C1C([O-])=O N[C@H]1C[C@H]([C@H]1C(=O)O)O [NH3][C@H]1C[C@H]([C@H]1C(=O)[O])O 18.31922 |
| 86564 CC1C([NH3+])CC1C([O-])=O N[C@H]1C[C@H]([C@H]1C)C(=O)O [NH3][C@H]1C[C@H]([C@H]1C)C(=O)[O] 33.62690 |
| 86571 CC1CC(C1[NH3+])C([O-])=O C[C@H]1C[C@@H]([C@H]1N)C(=O)O C[C@H]1C[C@@H]([C@H]1[NH3])C(=O)[O] 14.53218 |
| 86574 CC1CC([NH+]1C)C([O-])=O CN1[C@H](C[C@@H]1C)C(=O)O C[NH]1[C@H](C[C@@H]1C)C(=O)[O] 10.37922 |
| 86577 CC1[NH2+]C(C1C)C([O-])=O C[C@H]1N[C@@H]([C@H]1C)C(=O)O C[C@H]1[NH2][C@@H]([C@H]1C)C(=O)[O] 13.89941 |
| 86578 CC1[NH2+]C(C1N)C([O-])=O C[C@H]1N[C@@H]([C@H]1N)C(=O)O C[C@H]1[NH2][C@@H]([C@H]1N)C(=O)[O] 14.49392 |
| 86580 CC1[NH2+]C(C1O)C([O-])=O C[C@H]1N[C@@H]([C@H]1O)C(=O)O C[C@H]1[NH2][C@@H]([C@H]1O)C(=O)[O] 13.81383 |
| 86583 CC1OC(C1[NH3+])C([O-])=O OC(=O)[C@H]1O[C@@H]([C@@H]1N)C [O]C(=O)[C@H]1O[C@@H]([C@@H]1[NH3])C 8.136393 |
| 86587 [NH3+]C1C(O)CC1C([O-])=O O[C@H]1C[C@H]([C@H]1N)C(=O)O O[C@H]1C[C@H]([C@H]1[NH3])C(=O)[O] 36.61215 |
| 86736 CC1[NH2+]C(C=C1)C([O-])=O C[C@H]1N[C@@H](C=C1)C(=O)O C[C@H]1[NH2][C@@H](C=C1)C(=O)[O] 9.119363 |
| 86742 [NH3+]C1CC(C=C1)C([O-])=O C1C=CC=C1.O=C=O.N [NH3][C@H]1C[C@@H](C=C1)C(=O)[O] 37.35339 |
| 86814 CC1CC(CC([O-])=O)[NH2+]1 C[C@H]1C[C@H](N1)CC(=O)O C[C@H]1C[C@H]([NH2]1)CC(=O)[O] 51.96186 |
| 86817 CC1C[NH+](CC([O-])=O)C1 CC1CN(C1)CC(=O)O CC1C[NH](C1)CC(=O)[O] 8.339356 |
| 86822 C[NH+]1CC(CC([O-])=O)C1 CNC[C@@H]1COC(=O)C1 C[NH]1CC(C1)CC(=O)[O] 36.89523 |
| 86827 [NH3+]C1CC(CC([O-])=O)C1 N[C@@H]1C[C@@H](C1)CC(=O)O [NH3][C@@H]1C[C@@H](C1)CC(=O)[O] 39.48219 |
| 86828 [NH3+]C1CN(CC([O-])=O)C1 NC1CN(C1)CC(=O)O [NH3]C1CN(C1)CC(=O)[O] 24.92894 |
| 86850 [NH3+]C1CC([N-]C1=O)C#N N#C[C@H]1C[C@@H]([C]([N]1)O)N [NH3][C@H]1C[C@@H]([N]C1=O)C#N 7.408539 |
| 87024 CC1OC1(C#C)C(N)=N C[C@H]1O[C@]1(C#C)C(=N)N C[C@H]1O[C@]1(C#C)C(=[NH2])[NH] 11.87865 |
| 87027 CC1OC1(C#N)C(N)=N C[C@H]1O[C@]1(C#N)C(=N)N C[C@H]1O[C@]1(C#N)C(=[NH2])[NH] 14.30555 |
| 87037 [NH3+]C1CC1(C#N)C([O-])=O N#C[C]1[CH]C1.O=C=O.N [NH3][C@H]1C[C@]1(C#N)C(=O)[O] 19.64889 |
| 87178 CC1(CC([O-])=O)CC1[NH3+] C[C@@]1(CC(=O)O)C[C@H]1N C[C@@]1(CC(=O)[O])C[C@H]1[NH3] 11.07426 |
| 87187 CC1CC1([NH3+])CC([O-])=O C[C@H]1C[C@]1(N)CC(=O)O C[C@H]1C[C@]1([NH3])CC(=O)[O] 11.84863 |
| 87192 CC1[NH2+]C1(C)CC([O-])=O C[C@]1(CC(=O)O)N[C@@H]1C C[C@]1(CC(=O)[O])[NH2][C@@H]1C 40.72660 |
| 87198 [NH3+]C1(CC([O-])=O)CC1O OC(=O)C[C@]1(N)C[C@H]1O [O]C(=O)C[C@]1([NH3])C[C@H]1O 10.64133 |
| 87199 NC1CC1([NH3+])CC([O-])=O N[C@]1(CC(=O)O)C[C@@H]1N [NH3][C@]1(CC(=O)[O])C[C@@H]1N 41.06729 |
| 87200 [NH3+]C1CC1(O)CC([O-])=O N[C@H]1C[C@]1(O)CC(=O)O [NH3][C@H]1C[C@]1(O)CC(=O)[O] 54.67435 |
| 88225 [NH3+]C1CC1C#CC([O-])=O N[C@H]1C[C@H]1C#CC(=O)O [NH3][C@H]1C[C@H]1C#CC(=O)[O] 21.72976 |
| 88258 CC1CC1C(=O)C(N)=N C[C@H]1C[C@H]1C(=O)C(=N)N C[C@H]1C[C@H]1C(=O)C(=[NH2])[NH] 10.82003 |
| 88260 CC1CN1C(=N)C(C)=O CC(=O)[C](N1C[C@@H]1C)[NH] C[C@H]1CN1C(=N)C(=O)C 17.38844 |
| 88261 CC1CN1C(=N)C(N)=O C[C@H]1CN1[C](C(=O)N)[NH] C[C@H]1CN1C(=N)C(=O)N 10.90669 |
| 88263 CC1CN1C(=O)C(N)=N C[C@H]1CN1C(=O)C(=N)N C[C@H]1CN1C(=O)C(=[NH2])[NH] 8.835031 |
| 88266 CC1NC1C(=O)C(N)=N C[C@H]1N[C@H]1C(=O)C(=N)N C[C@H]1N[C@H]1C(=O)C(=[NH2])[NH] 10.69144 |
| 88269 CC1OC1C(=O)C(N)=N C[C@H]1O[C@H]1C(=O)C(=N)N C[C@H]1O[C@H]1C(=O)C(=[NH2])[NH] 9.386604 |
| 88272 CN1CC1C(=O)C(N)=N CN1C[C@H]1C(=O)C(=N)N CN1C[C@H]1C(=O)C(=[NH2])[NH] 12.56943 |
| 88274 NC(=N)C(=O)C1CC1O NC(=N)C(=O)[C@H]1C[C@H]1O [NH]C(=[NH2])C(=O)[C@H]1C[C@H]1O 27.34319 |
| 88322 CC1CN1C(=O)OC=N C[C@H]1CN1C(=O)O[CH][NH] C[C@H]1CN1C(=O)OC=N 11.57120 |
| 88359 [NH3+]C1CC1[C-](C#N)C#N N[C@H]1C[C@H]1C(C#N)C#N [NH3][C@H]1C[C@H]1[C](C#N)C#N 46.16406 |
| 88571 CC1CN1C1=NCCO1 C[C@H]1CN1C1=NCCO1 C[C@H]1CN1[C]1[N]CCO1 12.19651 |
| 88924 [NH3+]C1CC1[N-]C(=O)C#N N[C@H]1C[C@H]1NC(=O)C#N [NH3][C@H]1C[C@H]1[N]C(=O)C#N 57.14644 |
| 89020 CC1CC1[NH2+]CC([O-])=O C[C@H]1C[C@H]1NCC(=O)O C[C@H]1C[C@H]1[NH2]CC(=O)[O] 41.71994 |
| 89025 CC1[NH2+]C1CCC([O-])=O C[C@H]1N[C@H]1CCC(=O)O C[C@H]1[NH2][C@H]1CCC(=O)[O] 58.89962 |
| 89046 [NH3+]C1CC1CCC([O-])=O N[C@H]1C[C@H]1CCC(=O)O [NH3][C@H]1C[C@H]1CCC(=O)[O] 54.14517 |
| 89047 NC1CC1[NH2+]CC([O-])=O N[C@H]1C[C@H]1NCC(=O)O N[C@H]1C[C@H]1[NH2]CC(=O)[O] 13.17496 |
| 89048 [NH3+]C1CC1OCC([O-])=O N[C@H]1C[C@H]1OCC(=O)O [NH3][C@H]1C[C@H]1OCC(=O)[O] 18.91312 |
| 89049 OC1CC1[NH2+]CC([O-])=O OC(=O)CN[C@@H]1C[C@@H]1O [O]C(=O)C[NH2][C@@H]1C[C@@H]1O 15.52909 |
| 89618 CC1[NH2+]C2(CC12)C([O-])=O C[C@H]1N[C@@]2([C@H]1C2)C(=O)O C[C@H]1[NH2][C@@]2([C@H]1C2)C(=O)[O] 14.14628 |
| 89627 [NH3+]C1CC2(NC12)C([O-])=O N[C@H]1C[C@@]2([C@H]1N2)C(=O)O [NH3][C@H]1C[C@@]2([C@H]1N2)C(=O)[O] 9.127421 |
| 90040 CC12CC3(CC(O)C13)O2 O=C1CC(=C[C@@H](C1)O)C O[C@@H]1C[C@@]23[C@@H]1[C@@](C2)(O3)C 46.24968 |
| 90051 CC1CC23CC(N12)C3=O C[C@H]1C[C@]23N1[C@H](C2)C3=O C[C@H]1C[C@@]23[N@]41[C@@H]([C@]24[O])C3 8.525135 |
| 90287 [NH3+]C1CC2=CC(=O)O[C-]12 O=C1C=C2C(=CC2)O1.N O=C1[CH][C]2[C](O1)[C@H](C2)[NH3] 45.47433 |
| 90503 CC1[NH2+]C2[C-](C=O)C12O C[C@H]([C@@]1(O)C=C1C=O)N C[C@H]1[NH2][C@@H]2[C@@]1(O)C2=C[O] 43.01680 |
| 90686 CC1[NH2+]C2C1C2C([O-])=O C[C@H]1N[C@H]2[C@@H]1[C@H]2C(=O)O C[C@H]1[NH2][C@H]2[C@@H]1[C@H]2C(=O)[O] 11.36657 |
| 90689 C[NH+]1CC2C1C2C([O-])=O CN1C[C@H]2[C@@H]1[C@H]2C(=O)O C[NH]1C[C@H]2[C@@H]1[C@H]2C(=O)[O] 28.34917 |
| 91258 C[NH+]1C[C-]2OC(=O)C=C12 C[NH]1CC(=O)[C]1[CH][C][O] O=C1O[C]2[C]([CH]1)[NH](C2)C 50.45463 |
| 91259 [NH3+]C1C[C-]2OC(=O)C=C12 [O][C]C=C1[CH]CC1=O.N O=C1O[C]2[C]([CH]1)[C@H](C2)[NH3] 60.41765 |
| 91524 C[NH+]1CC2CC12C([O-])=O CN1C[C@@H]2[C@]1(C2)C(=O)O C[NH]1C[C@@H]2[C@]1(C2)C(=O)[O] 16.14939 |
| 91529 [NH3+]C1CC2CC12C([O-])=O N[C@H]1C[C@@H]2[C@]1(C2)C(=O)O [NH3][C@H]1C[C@@H]2[C@]1(C2)C(=O)[O] 15.28611 |
| 91530 [NH3+]C1CC2NC12C([O-])=O N[C@H]1C[C@@H]2[C@]1(N2)C(=O)O [NH3][C@H]1C[C@@H]2[C@]1(N2)C(=O)[O] 12.38829 |
| 91531 [NH3+]C1CC2OC12C([O-])=O N[C@H]1C[C@@H]2[C@]1(O2)C(=O)O [NH3][C@H]1C[C@@H]2[C@]1(O2)C(=O)[O] 12.49728 |
| 91532 [NH3+]C1CN2CC12C([O-])=O N[C@H]1CN2[C@]1(C2)C(=O)O [NH3][C@H]1CN2[C@]1(C2)C(=O)[O] 15.06633 |
| 92762 [NH3+]C1CC=C(C1)C([O-])=O N[C@@H]1CC(=CC1)C(=O)O [NH3][C@@H]1CC(=CC1)C(=O)[O] 17.53409 |
| 92968 CC1NC=[NH+]C1C([O-])=O C[C@H]1N[CH][N][C@H]1C(=O)O C[C@H]1N[CH]N[C@H]1C(=O)[O] 17.27304 |
| 92972 C[NH+]1CC=CC1C([O-])=O CN1CC=C[C@H]1C(=O)O C[NH]1CC=C[C@H]1C(=O)[O] 9.472313 |
| 92974 [NH3+]C1CC=CC1C([O-])=O N[C@H]1CC=C[C@H]1C(=O)O [NH3][C@H]1CC=C[C@H]1C(=O)[O] 14.03521 |
| 93324 [NH3+]C1C[N-]C(=O)C1C#N N#CC=CCN=C=O.N [NH3][C@H]1C[N]C(=O)[C@H]1C#N 52.04098 |
| 93574 [NH3+]C1CCC(=C1)C([O-])=O N[C@H]1CCC(=C1)C(=O)O [NH3][C@H]1CCC(=C1)C(=O)[O] 29.95211 |
| 93919 CC1CC(C[NH2+]1)C([O-])=O C[C@@H]1NC[C@H](C1)C(=O)O C[C@@H]1[NH2]C[C@H](C1)C(=O)[O] 13.96538 |
| 93924 CC1CCC([NH2+]1)C([O-])=O C[C@H]1CC[C@@H](N1)C(=O)O C[C@H]1CC[C@@H]([NH2]1)C(=O)[O] 15.30190 |
| 93929 CC1C[NH2+]C(C1)C([O-])=O C[C@@H]1C[C@H](NC1)C(=O)O C[C@@H]1C[C@H]([NH2]C1)C(=O)[O] 25.49403 |
| 93933 CC1COC(O1)C(N)=N C[C@H]1CO[C@@H](O1)C(=N)N C[C@H]1CO[C@@H](O1)C(=[NH2])[NH] 15.39424 |
| 93937 C[NH+]1CCC(C1)C([O-])=O CN1CC[C@@H](C1)C(=O)O C[NH]1CC[C@@H](C1)C(=O)[O] 24.20580 |
| 93943 OC1C[NH2+]C(C1)C([O-])=O O[C@H]1CN[C@@H](C1)C(=O)O O[C@H]1C[NH2][C@@H](C1)C(=O)[O] 25.11359 |
| 94159 CC1(CCC1[NH3+])C([O-])=O C[C@]1(CC[C@H]1N)C(=O)O C[C@]1(CC[C@H]1[NH3])C(=O)[O] 15.40448 |
| 94161 CC1([NH2+]CC1N)C([O-])=O C[C@]1(NC[C@H]1N)C(=O)O C[C@]1([NH2]C[C@H]1N)C(=O)[O] 9.266187 |
| 94162 CC1([NH2+]CC1O)C([O-])=O O[C@@H]1CN[C@@]1(C)C(=O)O O[C@@H]1C[NH2][C@@]1(C)C(=O)[O] 8.222504 |
| 94163 CC1(OCC1[NH3+])C([O-])=O C[C@]1(OC[C@H]1N)C(=O)O C[C@]1(OC[C@H]1[NH3])C(=O)[O] 8.841790 |
| 94167 CC1CCC1([NH3+])C([O-])=O C[C@H]1CC[C@]1(N)C(=O)O C[C@H]1CC[C@]1([NH3])C(=O)[O] 8.890483 |
| 94170 CC1C[NH2+]C1(C)C([O-])=O C[C@@]1(NC[C@@H]1C)C(=O)O C[C@@]1([NH2]C[C@@H]1C)C(=O)[O] 15.20454 |
| 94173 CC1[NH2+]CC1(C)C([O-])=O C[C@@]1(CN[C@@H]1C)C(=O)O C[C@@]1(C[NH2][C@@H]1C)C(=O)[O] 15.29177 |
| 94174 CC1[NH2+]CC1(N)C([O-])=O C[C@H]1NC[C@]1(N)C(=O)O C[C@H]1[NH2]C[C@]1(N)C(=O)[O] 19.25440 |
| 94175 CC1[NH2+]CC1(O)C([O-])=O C[C@H]1NC[C@]1(O)C(=O)O C[C@H]1[NH2]C[C@]1(O)C(=O)[O] 11.18568 |
| 94179 CC1OCC1([NH3+])C([O-])=O C[C@H]1OC[C@]1(N)C(=O)O C[C@H]1OC[C@]1([NH3])C(=O)[O] 9.168833 |
| 94184 [NH3+]C1(CCC1O)C([O-])=O O[C@@H]1CC[C@@]1(N)C(=O)O O[C@@H]1CC[C@@]1([NH3])C(=O)[O] 11.14085 |
| 94185 NC1(CCC1[NH3+])C([O-])=O N[C@]1(CC[C@H]1N)C(=O)O N[C@]1(CC[C@H]1[NH3])C(=O)[O] 8.888147 |
| 94186 [NH3+]C1CCC1(O)C([O-])=O N[C@H]1CC[C@]1(O)C(=O)O [NH3][C@H]1CC[C@]1(O)C(=O)[O] 43.66318 |
| 94588 CC1CC[NH+]1CC([O-])=O C[C@H]1CCN1CC(=O)O C[C@H]1CC[NH]1CC(=O)[O] 36.88032 |
| 94589 CC1C[NH2+]C1CC([O-])=O C[C@H]1CN[C@H]1CC(=O)O C[C@H]1C[NH2][C@H]1CC(=O)[O] 10.55616 |
| 94592 CC1[NH2+]CC1CC([O-])=O O=C1OC[C@@H](C1)[C@H](N)C C[C@H]1[NH2]C[C@H]1CC(=O)[O] 40.29076 |
| 94599 C[NH+]1CCC1CC([O-])=O CN1CC[C@H]1CC(=O)O C[NH]1CC[C@H]1CC(=O)[O] 11.73557 |
| 94605 NC1C[NH2+]C1CC([O-])=O N[C@H]1CN[C@H]1CC(=O)O N[C@H]1C[NH2][C@H]1CC(=O)[O] 11.31327 |
| 94606 [NH3+]C1COC1CC([O-])=O [NH3][CH]COC=C.O=C=O [NH3][C@H]1CO[C@H]1CC(=O)[O] 45.66435 |
| 94607 OC1C[NH2+]C1CC([O-])=O OC(=O)C[C@@H]1NC[C@@H]1O [O]C(=O)C[C@@H]1[NH2]C[C@@H]1O 10.29111 |
| 95445 [NH3+]C1CCC=C1C([O-])=O N[C@H]1CCC=C1C(=O)O [NH3][C@H]1CCC=C1C(=O)[O] 6.154488 |
| 95446 [NH3+]C1CNC=C1C([O-])=O N[C@H]1CNC=C1C(=O)O [NH3][C@H]1CNC=C1C(=O)[O] 16.60842 |
| 95978 CC1CC[NH2+]C1C([O-])=O C[C@H]1CCN[C@H]1C(=O)O C[C@H]1CC[NH2][C@H]1C(=O)[O] 17.87518 |
| 95981 CC1C[NH2+]CC1C([O-])=O C[C@H]1CNC[C@H]1C(=O)O C[C@H]1C[NH2]C[C@H]1C(=O)[O] 15.05427 |
| 95984 CC1[NH2+]CCC1C([O-])=O C[C@H]1NCC[C@H]1C(=O)O C[C@H]1[NH2]CC[C@H]1C(=O)[O] 18.16609 |
| 95989 C[NH+]1CCCC1C([O-])=O CN1CCC[C@H]1C(=O)O C[NH]1CCC[C@H]1C(=O)[O] 17.60785 |
| 95993 [NH3+]C1CCCC1C([O-])=O N[C@H]1CCC[C@H]1C(=O)O [NH3][C@H]1CCC[C@H]1C(=O)[O] 15.76780 |
| 95994 [NH3+]C1CCOC1C([O-])=O N[C@H]1CCO[C@H]1C(=O)O [NH3][C@H]1CCO[C@H]1C(=O)[O] 12.53744 |
| 95995 [NH3+]C1COCC1C([O-])=O N[C@H]1COC[C@H]1C(=O)O [NH3][C@H]1COC[C@H]1C(=O)[O] 56.44393 |
| 95996 OC1CC[NH2+]C1C([O-])=O O[C@H]1CCN[C@H]1C(=O)O O[C@H]1CC[NH2][C@H]1C(=O)[O] 23.29348 |
| 95997 OC1C[NH2+]CC1C([O-])=O O[C@H]1CNC[C@H]1C(=O)O O[C@H]1C[NH2]C[C@H]1C(=O)[O] 17.37646 |
| 96616 CN=C(N)C(=O)C(N)=N CN=C(C(=O)C(=N)N)N CN=C(C(=O)C(=[NH2])[NH])N 50.74155 |
| 96637 C[NH+]=C(N)C(C)C([O-])=O C[CH]C(=[NH2])NC.O=C=O C[C@@H](C(=O)[O])C(=[NH2])NC 35.31168 |
| 96638 C[NH+]=C(N)C(N)C([O-])=O N[CH]C(=[NH2])NC.O=C=O CNC(=[NH2])[C@H](C(=O)[O])N 20.98868 |
| 96674 C[NH+]=C(C)NCC([O-])=O CC(=NCC(=O)O)NC C[C](NC)NCC(=O)[O] 6.901923 |
| 96677 C[NH+]=C(N)CCC([O-])=O CNC(=N)CCC(=O)O CNC(=[NH2])CCC(=O)[O] 23.36553 |
| 96678 C[NH+]=C(N)NCC([O-])=O CNC(=NCC(=O)O)N CNC(=[NH2])NCC(=O)[O] 6.598138 |
| 96719 CN=C(NC=[NH2+])C([O-])=O CN=C(C(=O)O)N=CN CN=C(C(=O)[O])NC=[NH2] 8.534101 |
| 96723 CN=C(OC=O)C(N)=N CN=C(C(=N)N)OC=O CN=C(C(=[NH2])[NH])OC=O 13.22536 |
| 96877 C[NH+]=C1CC(N1)C([O-])=O CN[C]1C[C@@H]([N]1)C(=O)O CN[C]1C[C@@H](N1)C(=O)[O] 13.07828 |
| 97116 C[NH+]=C1NCC1C([O-])=O CN[C]1[CH]CN1.O=C=O CN[C]1NC[C@H]1C(=O)[O] 31.62787 |
| 97260 NC=[NH+]C(C#C)C([O-])=O [NH2]=C[NH]=CC#C.O=C=O [O]C(=O)[C@H](C#C)NC=[NH2] 47.05039 |
| 97265 CC(C)([NH+]=CN)C([O-])=O NC=NC(C(=O)O)(C)C [NH2]=CNC(C(=O)[O])(C)C 16.84583 |
| 97272 CC(CC([O-])=O)[NH+]=CN C[C@H](N=CN)CC(=O)O C[C@H](NC=[NH2])CC(=O)[O] 13.80842 |
| 97273 C[NH+]=CN(C)CC([O-])=O CN1CC(=O)O[C@@H]1NC CN[CH]N(CC(=O)[O])C 27.44420 |
| 97279 CN=CN(C=O)C(N)=N CN=CN(C(=N)N)C=O CN=CN(C(=[NH2])[NH])C=O 12.16960 |
| 97291 NC=[NH+]C1(CC1)C([O-])=O N[C@@H]1OC(=O)C2(N1)CC2 [NH2]=CNC1(CC1)C(=O)[O] 20.90708 |
| 97306 C[NH+]=CN1CC1C([O-])=O CN[C@@H]1OC(=O)[C@H]2N1C2 CN[CH]N1C[C@H]1C(=O)[O] 45.20849 |
| 97307 NC=[NH+]C1CC1C([O-])=O NC=N[C@H]1C[C@H]1C(=O)O [O]C(=O)[C@@H]1C[C@@H]1NC=[NH2] 28.75539 |
| 97313 NC=[NH+]CC#CC([O-])=O NC=NCC#CC(=O)O [O]C(=O)C#CCNC=[NH2] 52.62652 |
| 97318 C[NH+]=CNC(=N)C([O-])=O CNC=NC(=N)C(=O)O CN[CH]NC(=N)C(=O)[O] 15.99729 |
| 97320 CN=CNC(=O)C(N)=N CN=CNC(=O)C(=N)N CN=CNC(=O)C(=[NH2])[NH] 6.886790 |
| 97323 CN=COC(=O)C(N)=N CN=COC(=O)C(=N)N CN=COC(=O)C(=[NH2])[NH] 2.475863 |
| 97352 NC=[NH+]CC(=O)[CH-]C=O O=CC=C(CN=CN)O [NH2]=CNCC(=O)[CH]C=O 63.76833 |
| 97363 CC(C[NH+]=CN)C([O-])=O C[C@H](C(=O)O)CN[C]N C[C@H](C(=O)[O])CNC=[NH2] 56.66939 |
| 97364 C[NH+]=CNC(C)C([O-])=O C[C@@H](C(=O)O)N=CNC C[C@@H](C(=O)[O])N[CH]NC 6.672686 |
| 97367 NC=[NH+]CC(N)C([O-])=O N[C@@H](C(=O)O)CN=CN N[C@@H](C(=O)[O])CNC=[NH2] 38.60254 |
| 97368 NC=[NH+]CC(O)C([O-])=O N[C@H]1NC[C@H](C(=O)O1)O O[C@@H](C(=O)[O])CNC=[NH2] 55.65711 |
| 97455 C[NH+]=CNCCC([O-])=O CN[C]NCCC(=O)O CN[CH]NCCC(=O)[O] 27.94970 |
| 97497 CCC#CC(=O)C(N)=N CCC#CC(=O)C(=N)N CCC#CC(=O)C(=[NH2])[NH] 2.012631 |
| 97499 NC(=N)C(=O)C#CCO NC(=N)C(=O)C#CCO [NH]C(=[NH2])C(=O)C#CCO 2.006434 |
| 97529 [NH3+]CC#C[C-](C#C)C#N C#C[C](C#C[CH2])C#N.N C#C[C](C#CC[NH3])C#N 34.73604 |
| 97530 [NH3+]CC#C[C-](C#N)C#N N#C[C](C#C[CH2])C#N.N [NH3]CC#C[C](C#N)C#N 29.52361 |
| 97562 CC(C#CC[NH3+])C([O-])=O C[C@H](C(=O)O)C#CCN C[C@H](C(=O)[O])C#CC[NH3] 17.86336 |
| 97568 CCC#CC([NH3+])C([O-])=O CCC#C[C@H](C(=O)O)N CCC#C[C@H](C(=O)[O])[NH3] 13.50173 |
| 97573 [NH3+]C(C#CCO)C([O-])=O OCC#C[C@@H](C(=O)O)N OCC#C[C@@H](C(=O)[O])[NH3] 17.06314 |
| 97574 [NH3+]CC#CC(O)C([O-])=O NCC#C[C@H](C(=O)O)O [NH3]CC#C[C@H](C(=O)[O])O 11.12893 |
| 97965 [NH3+]CC#CCCC([O-])=O NCC#CCCC(=O)O [NH3]CC#CCCC(=O)[O] 60.21603 |
| 98056 CCC(=O)C(=O)C(N)=N CCC(=O)C(=O)C(=N)N CCC(=O)C(=O)C(=[NH2])[NH] 40.96305 |
| 98059 CNC(=N)C(=O)C(N)=N CNC(=N)C(=O)C(=N)N CNC(=N)C(=O)C(=[NH2])[NH] 8.982337 |
| 98062 CNC(=O)C(=O)C(N)=N CNC(=O)C(=O)C(=N)N CNC(=O)C(=O)C(=[NH2])[NH] 37.90002 |
| 98065 COC(=O)C(=O)C(N)=N COC(=O)C(=O)C(=N)N COC(=O)C(=O)C(=[NH2])[NH] 7.414844 |
| 98067 NC(=N)C(=O)C(=O)CO OCC(=O)C(=O)C(=N)N OCC(=O)C(=O)C(=[NH2])[NH] 10.68699 |
| 98229 CN(C(N)=N)C(=O)CO CN(C(=N)N)C(=O)CO CN(C(=[NH2])[NH])C(=O)CO 8.732347 |
| 98233 CNC(=[NH2+])C(C)C([O-])=O C[CH]C(=[NH2])NC.O=C=O C[C@@H](C(=O)[O])C(=[NH2])NC 43.18021 |
| 98234 CNC(=[NH2+])C(N)C([O-])=O N[CH]C(=[NH2])NC.O=C=O CNC(=[NH2])[C@H](C(=O)[O])N 21.04776 |
| 98239 CNC(=O)C([NH3+])C([O-])=O CNC(=O)[C@H](C(=O)O)N CNC(=O)[C@H](C(=O)[O])[NH3] 49.39762 |
| 98254 COC(=O)N(C)C(N)=N CN(C(=N)N)C(=O)OC CN(C(=[NH2])[NH])C(=O)OC 25.83971 |
| 98713 COC(=N)N1CC1C#C CO[C](N1C[C@H]1C#C)[NH] COC(=N)N1C[C@H]1C#C 6.556726 |
| 98714 COC(=N)N1CC1C#N CO[C](N1C[C@H]1C#N)[NH] COC(=N)N1C[C@H]1C#N 6.568110 |
| 98723 OCC(=N)N1CC1C#C [NH][C](N1C[C@H]1C#C)CO OCC(=N)N1C[C@H]1C#C 5.589361 |
| 98724 OCC(=N)N1CC1C#N [NH][C](N1C[C@H]1C#N)CO OCC(=N)N1C[C@H]1C#N 5.586773 |
| 98743 COC(=N)N1CC1C=O CO[C](N1C[C@H]1C=O)[NH] COC(=N)N1C[C@H]1C=O 13.15277 |
| 98749 OCC(=N)N1CC1C=O [NH][C](N1C[C@H]1C=O)CO OCC(=N)N1C[C@H]1C=O 34.57148 |
| 98939 [NH3+]CC(=N)[N-]C(=O)C#N NCC(=NC(=O)C#N)N [NH3]CC(=NC(=O)C#N)[NH] 7.756563 |
| 98940 [NH3+]CC(=O)[N-]C(=N)C#N NCC(=NC(=N)C#N)O [NH3]CC(=O)N=C(C#N)[NH] 11.29356 |
| 99044 CC([N-]C(=O)C[NH3+])C#N C[C@H](C#N)N=C(CN)O C[C@H](C#N)[N]C(=O)C[NH3] 16.24075 |
| 99211 CCC(=[NH2+])NCC([O-])=O CCC(=NCC(=O)O)N CCC(=[NH2])NCC(=O)[O] 6.747033 |
| 99223 CNC(=[NH2+])CCC([O-])=O CNC(=N)CCC(=O)O CNC(=[NH2])CCC(=O)[O] 24.82240 |
| 99224 CNC(=[NH2+])NCC([O-])=O CNC(=NCC(=O)O)N CNC(=[NH2])NCC(=O)[O] 7.672812 |
| 99237 COC(=[NH2+])NCC([O-])=O COC(=NCC(=O)O)N COC(=[NH2])NCC(=O)[O] 76.50832 |
| 99252 NCC(=[NH2+])NCC([O-])=O NC(=NCC(=O)O)CN NCC(=[NH2])NCC(=O)[O] 7.429029 |
| 99253 [NH3+]CC(=O)NCC([O-])=O NCC(=NCC(=O)O)O [NH3]CC(=O)NCC(=O)[O] 10.71339 |
| 99255 OCC(=[NH2+])NCC([O-])=O OCC(=NCC(=O)O)N OCC(=[NH2])NCC(=O)[O] 9.825909 |
| 99689 CC#CC(C[NH3+])C([O-])=O CC#C[C@H](C(=O)O)CN CC#C[C@H](C(=O)[O])C[NH3] 12.37840 |
| 99694 C[NH2+]C(C#CC)C([O-])=O CN[C@H](C(=O)O)C#CC C[NH2][C@H](C(=O)[O])C#CC 9.328489 |
| 99717 CCC(C(N)=[NH2+])C([O-])=O CC[CH]C(=[NH2])N.O=C=O CC[C@H](C(=O)[O])C(=[NH2])N 25.92082 |
| 99726 CNC(C(N)=[NH2+])C([O-])=O CN[CH]C(=[NH2])N.O=C=O CN[C@H](C(=O)[O])C(=[NH2])N 22.19796 |
| 99731 COC(C(N)=[NH2+])C([O-])=O CO[CH]C(=[NH2])N.O=C=O CO[C@H](C(=O)[O])C(=[NH2])N 44.42815 |
| 99733 NC(=[NH2+])C(CO)C([O-])=O OC[CH]C(=[NH2])N.O=C=O OC[C@@H](C(=O)[O])C(=[NH2])N 26.64451 |
| 99735 NC(=O)C(C[NH3+])C([O-])=O NC[C@@H](C(=O)O)C(=O)N [NH3]C[C@@H](C(=O)[O])C(=O)N 6.854980 |
| 99736 CC(C)C(C[NH3+])C([O-])=O NC[C@@H](C(=O)O)C(C)C [NH3]C[C@@H](C(=O)[O])C(C)C 14.49270 |
| 99739 CC([NH3+])C(CO)C([O-])=O OC[C@@H](C(=O)O)[C@H](N)C OC[C@@H](C(=O)[O])[C@H]([NH3])C 20.15502 |
| 99740 CC(O)C(C[NH3+])C([O-])=O NC[C@@H](C(=O)O)[C@H](O)C [NH3]C[C@@H](C(=O)[O])[C@H](O)C 13.57400 |
| 99748 CCC([NH+](C)C)C([O-])=O CC[C@H](C(=O)O)N(C)C CC[C@H](C(=O)[O])[NH](C)C 8.224515 |
| 99753 C[NH+](C)C(CO)C([O-])=O OC[C@@H](C(=O)O)N(C)C OC[C@@H](C(=O)[O])[NH](C)C 15.36644 |
| 99754 C[NH2+]C(C(C)C)C([O-])=O CN[C@H](C(=O)O)C(C)C C[NH2][C@H](C(=O)[O])C(C)C 18.56553 |
| 99755 C[NH2+]C(C(C)O)C([O-])=O CN[C@H](C(=O)O)[C@H](O)C C[NH2][C@H](C(=O)[O])[C@H](O)C 39.01848 |
| 99758 COC(C(C)[NH3+])C([O-])=O CO[C@H](C(=O)O)[C@H](N)C CO[C@H](C(=O)[O])[C@H]([NH3])C 14.83670 |
| 99807 CC(C[NH3+])(C#C)C([O-])=O C[C@](C(=O)O)(C#C)CN C[C@](C(=O)[O])(C#C)C[NH3] 14.56401 |
| 99809 CC(C[NH3+])(C#N)C([O-])=O N#CC(=C)C.O=C=O.N C[C@](C(=O)[O])(C#N)C[NH3] 45.28237 |
| 99816 CCC([NH3+])(C#C)C([O-])=O CC[C@](C(=O)O)(C#C)N CC[C@](C(=O)[O])(C#C)[NH3] 15.79179 |
| 99821 CCC(O)(C#N)C(N)=N CC[C@](C(=N)N)(C#N)O CC[C@](C(=[NH2])[NH])(C#N)O 3.867901 |
| 99823 C[NH2+]C(C)(C#C)C([O-])=O C[C@@](C(=O)O)(C#C)NC C[C@@](C(=O)[O])(C#C)[NH2]C 31.62242 |
| 99829 COC(C)(C#N)C(N)=N C[C@@](C(=N)N)(C#N)OC C[C@@](C(=[NH2])[NH])(C#N)OC 40.37634 |
| 99831 NC(=N)C(O)(CO)C#N NC(=N)[C@](C#N)(CO)O [NH]C(=[NH2])[C@](C#N)(CO)O 9.070914 |
| 99836 [NH3+]C(CO)(C#C)C([O-])=O OC[C@@](C(=O)O)(C#C)N OC[C@@](C(=O)[O])(C#C)[NH3] 14.75654 |
| 99837 NC(C[NH3+])(C#C)C([O-])=O N[C@](C(=O)O)(C#C)CN N[C@](C(=O)[O])(C#C)C[NH3] 14.43024 |
| 99839 [NH3+]CC(O)(C#C)C([O-])=O NC[C@](C(=O)O)(C#C)O [NH3]C[C@](C(=O)[O])(C#C)O 14.27245 |
| 99840 NCC(O)(C#N)C(N)=N NC[C@](C(=N)N)(C#N)O NC[C@](C(=[NH2])[NH])(C#N)O 3.560364 |
| 100080 CC([NH3+])(CO)CC([O-])=O OC[C@](CC(=O)O)(N)C OC[C@](CC(=O)[O])([NH3])C 11.10560 |
| 100081 CC(O)(C[NH3+])CC([O-])=O C[C@@](CN)(CC(=O)O)O C[C@@](C[NH3])(CC(=O)[O])O 45.62620 |
| 100089 CCC(C)([NH3+])CC([O-])=O C[C@@](CC)(CC(=O)O)N C[C@@](CC)(CC(=O)[O])[NH3] 11.32789 |
| 100261 CC(C[NH3+])(CO)C([O-])=O NC[C@@](C(=O)O)(CO)C [NH3]C[C@@](C(=O)[O])(CO)C 13.25305 |
| 100265 CCC(C)(C[NH3+])C([O-])=O CC[C@](C(=O)O)(CN)C CC[C@](C(=O)[O])(C[NH3])C 21.75212 |
| 100268 CCC(C)([NH2+]C)C([O-])=O CC[C@](C(=O)O)(NC)C CC[C@](C(=O)[O])([NH2]C)C 8.164268 |
| 100271 CCC([NH3+])(CC)C([O-])=O CCC(C(=O)O)(CC)N CCC(C(=O)[O])(CC)[NH3] 16.40297 |
| 100272 CCC(N)(C[NH3+])C([O-])=O CC[C@](C(=O)O)(CN)N CC[C@](C(=O)[O])(C[NH3])N 19.69044 |
| 100273 CCC([NH3+])(CO)C([O-])=O CC[C@](C(=O)O)(CO)N CC[C@](C(=O)[O])(CO)[NH3] 15.98225 |
| 100276 CCC(O)(C[NH3+])C([O-])=O CC[C@](C(=O)O)(CN)O CC[C@](C(=O)[O])(C[NH3])O 16.55102 |
| 100279 C[NH2+]C(C)(CO)C([O-])=O CN[C@](C(=O)O)(CO)C C[NH2][C@](C(=O)[O])(CO)C 11.31151 |
| 100280 COC(C)(C[NH3+])C([O-])=O C[C@](C(=O)O)(OC)CN C[C@](C(=O)[O])(OC)C[NH3] 17.21355 |
| 100284 [NH3+]C(CO)(CO)C([O-])=O OCC(C(=O)O)(CO)N OCC(C(=O)[O])(CO)[NH3] 35.97344 |
| 100285 NC(C[NH3+])(CO)C([O-])=O NC[C@@](C(=O)O)(CO)N [NH3]C[C@@](C(=O)[O])(CO)N 16.92037 |
| 100286 [NH3+]CC(O)(CO)C([O-])=O NC[C@](C(=O)O)(CO)O [NH3]C[C@](C(=O)[O])(CO)O 38.02289 |
| 100418 CCC(N)=[NH+]CC([O-])=O CCC(=NCC(=O)O)N CCC(=[NH2])NCC(=O)[O] 6.866659 |
| 100419 CNC(C)=[NH+]CC([O-])=O CC(=NCC(=O)O)NC C[C](NC)NCC(=O)[O] 26.94577 |
| 100420 CNC(N)=[NH+]CC([O-])=O CNC(=NCC(=O)O)N CNC(=[NH2])NCC(=O)[O] 7.596739 |
| 100425 COC(N)=[NH+]CC([O-])=O COC(=NCC(=O)O)N COC(=[NH2])NCC(=O)[O] 76.23612 |
| 100427 NC(CO)=[NH+]CC([O-])=O OCC(=NCC(=O)O)N OCC(=[NH2])NCC(=O)[O] 9.734219 |
| 100428 NCC(N)=[NH+]CC([O-])=O NC(=NCC(=O)O)CN NCC(=[NH2])NCC(=O)[O] 7.154104 |
| 100448 CCC([NH3+])C#CC([O-])=O CC[C@H](C#CC(=O)O)N CC[C@H](C#CC(=O)[O])[NH3] 11.59381 |
| 100451 C[NH2+]C(C)C#CC([O-])=O C[C@@H](C#CC(=O)O)NC C[C@@H](C#CC(=O)[O])[NH2]C 12.16312 |
| 100455 [NH3+]C(CO)C#CC([O-])=O OC[C@@H](C#CC(=O)O)N OC[C@@H](C#CC(=O)[O])[NH3] 12.47003 |
| 100456 NC(C[NH3+])C#CC([O-])=O N[C@H](C#CC(=O)O)CN N[C@H](C#CC(=O)[O])C[NH3] 34.90075 |
| 100506 CC(CO)C(=O)C(N)=N C[C@H](C(=O)C(=N)N)CO C[C@H](C(=O)C(=[NH2])[NH])CO 2.511158 |
| 100509 CCC(C)C(=O)C(N)=N C[C@@H](C(=O)C(=N)N)CC C[C@@H](C(=O)C(=[NH2])[NH])CC 9.821146 |
| 100512 CCC(O)C(=O)C(N)=N CC[C@H](C(=O)C(=N)N)O CC[C@H](C(=O)C(=[NH2])[NH])O 2.190944 |
| 100517 CCN(C)C(=O)C(N)=N CN(C(=O)C(=N)N)CC CN(C(=O)C(=[NH2])[NH])CC 14.34092 |
| 100521 COC(C)C(=O)C(N)=N C[C@@H](C(=O)C(=N)N)OC C[C@@H](C(=O)C(=[NH2])[NH])OC 11.50618 |
| 100523 NC(=N)C(=O)C(O)CO NC(=N)C(=O)[C@H](CO)O [NH]C(=[NH2])C(=O)[C@H](CO)O 48.60822 |
| 100626 NC(C[NH3+])[C-](C#N)C#N NCC=C(C#N)C#N.N [NH3]C[C@@H]([C](C#N)C#N)N 49.06979 |
| 100704 CC(C([NH3+])CN)C([O-])=O NC[C@@H]([C@@H](C(=O)O)C)N NC[C@@H]([C@@H](C(=O)[O])C)[NH3] 36.83812 |
| 100705 CC(C([NH3+])CO)C([O-])=O OC[C@@H]([C@@H](C(=O)O)C)N OC[C@@H]([C@@H](C(=O)[O])C)[NH3] 14.66474 |
| 100706 CC(C(O)C[NH3+])C([O-])=O NC[C@@H]([C@@H](C(=O)O)C)O [NH3]C[C@@H]([C@@H](C(=O)[O])C)O 49.61394 |
| 100709 CC(C[NH3+])C(C)C([O-])=O NC[C@@H]([C@H](C(=O)O)C)C [NH3]C[C@@H]([C@H](C(=O)[O])C)C 15.26366 |
| 100713 CC(CO)C([NH3+])C([O-])=O OC[C@@H]([C@H](C(=O)O)N)C OC[C@@H]([C@H](C(=O)[O])[NH3])C 16.03228 |
| 100720 CCC(C)C([NH3+])C([O-])=O CC[C@H]([C@H](C(=O)O)N)C CC[C@H]([C@H](C(=O)[O])[NH3])C 9.003348 |
| 100725 CCC([NH3+])C(C)C([O-])=O CC[C@H]([C@H](C(=O)O)C)N CC[C@H]([C@H](C(=O)[O])C)[NH3] 9.102394 |
| 100726 CCC([NH3+])C(N)C([O-])=O CC[C@H]([C@H](C(=O)O)N)N CC[C@H]([C@H](C(=O)[O])N)[NH3] 16.27347 |
| 100727 CCC([NH3+])C(O)C([O-])=O CC[C@H]([C@H](C(=O)O)O)N CC[C@H]([C@H](C(=O)[O])O)[NH3] 16.67187 |
| 100730 CCC(O)C([NH3+])C([O-])=O CC[C@H]([C@H](C(=O)O)N)O CC[C@H]([C@H](C(=O)[O])[NH3])O 10.73339 |
| 100733 CC[NH+](C)C(C)C([O-])=O CCN([C@H](C(=O)O)C)C CC[NH]([C@H](C(=O)[O])C)C 17.57908 |
| 100735 C[NH2+]C(C)C(N)C([O-])=O CN[C@H]([C@H](C(=O)O)N)C C[NH2][C@H]([C@H](C(=O)[O])N)C 10.66318 |
| 100736 C[NH2+]C(C)C(O)C([O-])=O CN[C@H]([C@H](C(=O)O)O)C C[NH2][C@H]([C@H](C(=O)[O])O)C 14.66906 |
| 100739 COC(C)C([NH3+])C([O-])=O CO[C@H]([C@H](C(=O)O)N)C CO[C@H]([C@H](C(=O)[O])[NH3])C 20.65097 |
| 100743 [NH3+]C(C(O)CO)C([O-])=O OC[C@@H]([C@@H](C(=O)O)N)O OC[C@@H]([C@@H](C(=O)[O])[NH3])O 11.50312 |
| 100744 NC(C([NH3+])CO)C([O-])=O OC[C@@H]([C@@H](C(=O)O)N)N OC[C@@H]([C@@H](C(=O)[O])N)[NH3] 10.00901 |
| 100745 [NH3+]C(CO)C(O)C([O-])=O OC[C@@H]([C@H](C(=O)O)O)N OC[C@@H]([C@H](C(=O)[O])O)[NH3] 14.08360 |
| 100746 NCC([NH3+])C(O)C([O-])=O NC[C@H]([C@H](C(=O)O)O)N NC[C@H]([C@H](C(=O)[O])O)[NH3] 16.36885 |
| 100747 [NH3+]CC(O)C(O)C([O-])=O NC[C@H]([C@H](C(=O)O)O)O [NH3]C[C@H]([C@H](C(=O)[O])O)O 17.90998 |
| 101520 CC(C[NH3+])[N-]C(=O)C#N C[C@H](NC(=O)C#N)CN C[C@H]([N]C(=O)C#N)C[NH3] 10.84095 |
| 101763 CC(C[NH3+])CCC([O-])=O C[C@@H](CN)CCC(=O)O C[C@@H](C[NH3])CCC(=O)[O] 33.12112 |
| 101764 CC(CN)[NH2+]CC([O-])=O C[C@H](NCC(=O)O)CN C[C@H]([NH2]CC(=O)[O])CN 40.33587 |
| 101765 CC(C[NH3+])OCC([O-])=O C[C@H](OCC(=O)O)CN C[C@H](OCC(=O)[O])C[NH3] 16.61602 |
| 101773 CC(CO)[NH2+]CC([O-])=O OC[C@@H](NCC(=O)O)C OC[C@@H]([NH2]CC(=O)[O])C 9.484878 |
| 101782 CCC(C)[NH2+]CC([O-])=O C[C@@H](NCC(=O)O)CC C[C@@H]([NH2]CC(=O)[O])CC 40.29980 |
| 101785 CCC([NH3+])CCC([O-])=O CC[C@H](CCC(=O)O)N CC[C@H](CCC(=O)[O])[NH3] 17.15374 |
| 101793 CC[NH+](C)CCC([O-])=O CN(CC)CCC(=O)O C[NH](CC)CCC(=O)[O] 18.93168 |
| 101794 C[NH2+]C(C)CCC([O-])=O C[C@H](NC)CCC(=O)O C[C@H]([NH2]C)CCC(=O)[O] 19.83272 |
| 101805 [NH3+]C(CO)CCC([O-])=O OC[C@@H](CCC(=O)O)N OC[C@@H](CCC(=O)[O])[NH3] 59.39373 |
| 101806 NCC([NH3+])CCC([O-])=O N[C@H](CN)CCC(=O)O [NH3][C@H](CN)CCC(=O)[O] 19.77139 |
| 101918 CCC(C1C[NH2+]1)C([O-])=O CC[C@H](C(=O)O)[C@H]1CN1 CC[C@H](C(=O)[O])[C@H]1C[NH2]1 16.14740 |
| 101925 C[NH2+]C(C1CC1)C([O-])=O CN[C@H](C(=O)O)C1CC1 C[NH2][C@H](C(=O)[O])C1CC1 20.51054 |
| 101926 C[NH2+]C(C1CN1)C([O-])=O CN[C@H](C(=O)O)[C@H]1CN1 C[NH2][C@H](C(=O)[O])[C@H]1CN1 17.49811 |
| 101927 C[NH2+]C(C1CO1)C([O-])=O CN[C@H](C(=O)O)[C@H]1CO1 C[NH2][C@H](C(=O)[O])[C@H]1CO1 51.41235 |
| 101938 [NH3+]CC(C1CC1)C([O-])=O NC[C@H](C(=O)O)C1CC1 [NH3]C[C@H](C(=O)[O])C1CC1 12.95766 |
| 101939 [NH3+]CC(C1CN1)C([O-])=O NC[C@H](C(=O)O)[C@H]1CN1 [NH3]C[C@H](C(=O)[O])[C@H]1CN1 15.41536 |
| 101940 [NH3+]CC(C1CO1)C([O-])=O NC[C@H](C(=O)O)[C@H]1CO1 [NH3]C[C@H](C(=O)[O])[C@H]1CO1 37.53443 |
| 101941 [NH3+]CC(N1CC1)C([O-])=O C=CN1CC1.O=C=O.N [NH3]C[C@H](C(=O)[O])N1CC1 41.42287 |
| 102128 CCC([NH+]=CN)C([O-])=O CC[C@H]1N[C@H](OC1=O)N CC[C@H](C(=O)[O])NC=[NH2] 42.16683 |
| 102131 NC=[NH+]C(CO)C([O-])=O OCC=[NH]C=[NH2].O=C=O [NH2]=CN[C@H](C(=O)[O])CO 18.40944 |
| 102149 C[NH2+]C(CC#C)C([O-])=O CN[C@H](C(=O)O)CC#C C[NH2][C@H](C(=O)[O])CC#C 9.292238 |
| 102152 C[NH2+]C(CC#N)C([O-])=O CN[C@H](C(=O)O)CC#N C[NH2][C@H](C(=O)[O])CC#N 14.06321 |
| 102159 [NH3+]CC(CC#C)C([O-])=O NC[C@H](C(=O)O)CC#C [NH3]C[C@H](C(=O)[O])CC#C 27.95662 |
| 102160 [NH3+]CC(CC#N)C([O-])=O NC[C@H](C(=O)O)CC#N [NH3]C[C@H](C(=O)[O])CC#N 32.95824 |
| 102225 CNC(CC([O-])=O)=[NH+]C CNC(=C)NC.O=C=O CN[C](CC(=O)[O])NC 32.07333 |
| 102256 C[NH2+]C(CC([O-])=O)C#C CN[C@H](C#C)CC(=O)O C[NH2][C@H](C#C)CC(=O)[O] 7.895967 |
| 102267 [NH3+]CC(CC([O-])=O)C#C NC[C@H](C#C)CC(=O)O [NH3]C[C@H](C#C)CC(=O)[O] 34.43502 |
| 102268 [NH3+]CC(CC([O-])=O)C#N NC[C@H](C#N)CC(=O)O [NH3]C[C@H](C#N)CC(=O)[O] 35.41202 |
| 102284 CCN(CC([O-])=O)C=[NH2+] CCN(C=N)CC(=O)O CCN(C=[NH2])CC(=O)[O] 13.99498 |
| 102285 C[NH2+]C(CC([O-])=O)C=O CN[C@@H](CC(=O)O)C=O C[NH2][C@@H](CC(=O)[O])C=O 7.677678 |
| 102610 CCC(CC([O-])=O)[NH2+]C CC[C@@H](CC(=O)O)NC CC[C@@H](CC(=O)[O])[NH2]C 8.566785 |
| 102617 CCC(C[NH3+])CC([O-])=O CC[C@H](CC(=O)O)CN CC[C@H](CC(=O)[O])C[NH3] 21.76088 |
| 102625 CC[NH+](CC)CC([O-])=O CCN(CC(=O)O)CC CC[NH](CC(=O)[O])CC 28.33622 |
| 102626 C[NH2+]C(CN)CC([O-])=O CN[C@@H](CN)CC(=O)O C[NH2][C@@H](CN)CC(=O)[O] 13.27690 |
| 102627 C[NH2+]C(CO)CC([O-])=O CN[C@H](CC(=O)O)CO C[NH2][C@H](CC(=O)[O])CO 8.272082 |
| 102628 COC(C[NH3+])CC([O-])=O CO[C@@H]([CH][NH3])CC(=O)O CO[C@@H](C[NH3])CC(=O)[O] 10.56411 |
| 102634 [NH3+]CC(CO)CC([O-])=O [NH3][CH][C@H](CC(=O)O)CO [NH3]C[C@H](CC(=O)[O])CO 14.89246 |
| 102778 CCC(NC=[NH2+])C([O-])=O CC[C@H]1N[C@H](OC1=O)N CC[C@H](C(=O)[O])NC=[NH2] 42.82558 |
| 102787 C[NH2+]C(CC=O)C([O-])=O O=CC[C@@H](C(=O)O)NC O=CC[C@@H](C(=O)[O])[NH2]C 7.557329 |
| 102795 [NH3+]CC(OC=N)C([O-])=O NC[C@H]1O[C@H](OC1=O)N [NH3]C[C@H](C(=O)[O])OC=N 52.76391 |
| 102797 OCC(NC=[NH2+])C([O-])=O OCC=[NH]C=[NH2].O=C=O [NH2]=CN[C@@H](C(=O)[O])CO 18.47168 |
| 103800 CC1(C[NH3+])OC1C([O-])=O C[C@@]([C@@H]1OC1=O)(CN)O C[C@@]1(C[NH3])O[C@H]1C(=O)[O] 51.84917 |
| 103816 C[NH2+]C1(C)CC1C([O-])=O C[C@@]1(C[C@H]1C(=O)O)NC C[C@@]1(C[C@H]1C(=O)[O])[NH2]C 12.62063 |
| 103820 [NH3+]C1(CO)CC1C([O-])=O OC[C@]1(N)C[C@H]1C(=O)O OC[C@]1([NH3])C[C@H]1C(=O)[O] 10.75826 |
| 104556 [NH3+]CC1(CC(=O)[N-]1)C#N NC[C@]1(CC(=O)N1)C#N [NH3]C[C@]1(CC(=O)[N]1)C#N 30.43538 |
| 104586 CCC1(CC([O-])=O)C[NH2+]1 CC[C@@]1(CC(=O)O)CN1 CC[C@@]1(CC(=O)[O])C[NH2]1 27.24850 |
| 104592 C[NH2+]C1(CC([O-])=O)CC1 CNC1(CC1)CC(=O)O C[NH2]C1(CC1)CC(=O)[O] 10.56446 |
| 104600 [NH3+]CC1(CC([O-])=O)CC1 NCC1(CC1)CC(=O)O [NH3]CC1(CC1)CC(=O)[O] 16.39821 |
| 104601 [NH3+]CC1(CC([O-])=O)CN1 [NH3][CH][C@@]1(CC(=O)O)CN1 [NH3]C[C@@]1(CC(=O)[O])CN1 12.55629 |
| 104602 [NH3+]CC1(CC([O-])=O)CO1 [NH3][CH][C@@]1(CC(=O)O)CO1 [NH3]C[C@@]1(CC(=O)[O])CO1 51.89554 |
| 105183 CC1CC1(C[NH3+])C([O-])=O C[C@H]1C[C@]1(CN)C(=O)O C[C@H]1C[C@]1(C[NH3])C(=O)[O] 18.91604 |
| 105186 CC1NC1(C[NH3+])C([O-])=O C[C@H]1N[C@]1(CN)C(=O)O C[C@H]1N[C@]1(C[NH3])C(=O)[O] 13.94481 |
| 105189 CC1OC1(C[NH3+])C([O-])=O C[C@H]1O[C@]1(CN)C(=O)O C[C@H]1O[C@]1(C[NH3])C(=O)[O] 13.39112 |
| 105203 CN1CC1(C[NH3+])C([O-])=O CN1C[C@]1(CN)C(=O)O CN1C[C@]1(C[NH3])C(=O)[O] 14.31688 |
| 105206 C[NH2+]C1(CC1C)C([O-])=O CN[C@]1(C[C@H]1C)C(=O)O C[NH2][C@]1(C[C@H]1C)C(=O)[O] 15.37569 |
| 105207 C[NH2+]C1(CC1N)C([O-])=O CN[C@]1(C[C@H]1N)C(=O)O C[NH2][C@]1(C[C@H]1N)C(=O)[O] 17.36691 |
| 105208 C[NH2+]C1(CC1O)C([O-])=O CN[C@]1(C[C@H]1O)C(=O)O C[NH2][C@]1(C[C@H]1O)C(=O)[O] 17.48361 |
| 105216 [NH3+]CC1(CC1O)C([O-])=O NC[C@]1(C[C@H]1O)C(=O)O [NH3]C[C@]1(C[C@H]1O)C(=O)[O] 14.45156 |
| 105290 OCC1(CN1C=N)C#N [NH][CH]N1C[C@@]1(CO)C#N OC[C@]1(CN1C=N)C#N 9.836377 |
| 105485 CCC1(CC[NH2+]1)C([O-])=O CC[C@]1(CCN1)C(=O)O CC[C@]1(CC[NH2]1)C(=O)[O] 13.18558 |
| 105488 CCC1(C[NH2+]C1)C([O-])=O CCC1(CNC1)C(=O)O CCC1(C[NH2]C1)C(=O)[O] 14.02257 |
| 105491 C[NH2+]C1(CCC1)C([O-])=O CNC1(CCC1)C(=O)O C[NH2]C1(CCC1)C(=O)[O] 17.48984 |
| 105492 CNC1(C[NH2+]C1)C([O-])=O CNC1(CNC1)C(=O)O CNC1(C[NH2]C1)C(=O)[O] 12.87554 |
| 105495 C[NH2+]C1(COC1)C([O-])=O CNC1(COC1)C(=O)O C[NH2]C1(COC1)C(=O)[O] 52.28394 |
| 105498 COC1(C[NH2+]C1)C([O-])=O COC1(CNC1)C(=O)O COC1(C[NH2]C1)C(=O)[O] 10.74936 |
| 105504 [NH3+]CC1(CCC1)C([O-])=O NCC1(CCC1)C(=O)O [NH3]CC1(CCC1)C(=O)[O] 18.15189 |
| 105505 [NH3+]CC1(CCO1)C([O-])=O NC[C@]1(CCO1)C(=O)O [NH3]C[C@]1(CCO1)C(=O)[O] 13.71972 |
| 105506 [NH3+]CC1(COC1)C([O-])=O NCC1(COC1)C(=O)O [NH3]CC1(COC1)C(=O)[O] 54.61247 |
| 105507 OCC1(CC[NH2+]1)C([O-])=O OC[C@]1(CCN1)C(=O)O OC[C@]1(CC[NH2]1)C(=O)[O] 7.680499 |
| 105508 OCC1(C[NH2+]C1)C([O-])=O OCC1(CNC1)C(=O)O OCC1(C[NH2]C1)C(=O)[O] 13.35966 |
| 105579 [NH3+]CC1(C[N-]C1=O)C#N O=C=NCC(=C)C#N.N [NH3]C[C@]1(C[N]C1=O)C#N 26.44671 |
| 108412 COC12C[NH2+]C1[C-]2C=O CO[C@]1(CN)C=C1C=O CO[C@]12C[NH2][C@H]1C2=C[O] 41.67671 |
| 108756 C[C-]1OC(=O)C=C1C[NH3+] NCC1=C(C)OC(=O)C1 [NH3]CC1=C(C)OC(=O)[CH]1 7.671485 |
| 108891 [NH3+]CC1=N[C-](CO1)C#N C=C1OCC(=N1)C#N.N [NH3]CC1=N[C](CO1)C#N 36.63122 |
| 109729 CC1C(C[NH3+])C1C([O-])=O NC[C@H]1[C@H]([C@H]1C)C(=O)O [NH3]C[C@H]1[C@H]([C@H]1C)C(=O)[O] 20.25460 |
| 109738 CCC1C([NH3+])C1C([O-])=O CC[C@@H]1[C@@H]([C@@H]1N)C(=O)O CC[C@@H]1[C@@H]([C@@H]1[NH3])C(=O)[O] 10.62154 |
| 109745 CN1C(C[NH3+])C1C([O-])=O NC[C@H]1[C@H](N1C)C(=O)O [NH3]C[C@H]1[C@H](N1C)C(=O)[O] 18.02220 |
| 109748 C[NH2+]C1C(C)C1C([O-])=O CN[C@@H]1[C@@H]([C@@H]1C)C(=O)O C[NH2][C@@H]1[C@@H]([C@@H]1C)C(=O)[O] 38.59294 |
| 109749 C[NH2+]C1C(N)C1C([O-])=O CN[C@@H]1[C@@H]([C@@H]1N)C(=O)O C[NH2][C@@H]1[C@@H]([C@@H]1N)C(=O)[O] 16.64707 |
| 109750 C[NH2+]C1C(O)C1C([O-])=O CN[C@@H]1[C@@H]([C@@H]1O)C(=O)O C[NH2][C@@H]1[C@@H]([C@@H]1O)C(=O)[O] 15.47778 |
| 109753 COC1C([NH3+])C1C([O-])=O CO[C@@H]1[C@@H]([C@@H]1N)C(=O)O CO[C@@H]1[C@@H]([C@@H]1[NH3])C(=O)[O] 13.63139 |
| 109757 [NH3+]C1C(CO)C1C([O-])=O OC[C@H]1[C@H]([C@H]1N)C(=O)O OC[C@H]1[C@H]([C@H]1[NH3])C(=O)[O] 15.37911 |
| 109758 [NH3+]CC1C(O)C1C([O-])=O NC[C@@H]1[C@@H]([C@@H]1O)C(=O)O [NH3]C[C@@H]1[C@@H]([C@@H]1O)C(=O)[O] 41.91160 |
| 110083 NCC1C(C#N)N1C=N [NH][CH]N1[C@H]([C@H]1C#N)CN NC[C@H]1[C@H](N1C=N)C#N 39.72613 |
| 110085 OCC1C(C#N)N1C=N OC[C@H]1[C@H](N1[CH][NH])C#N OC[C@H]1[C@H](N1C=N)C#N 44.03723 |
| 110174 [NH3+]CC1C([N-]C1=O)C#N C=C[C@@H](N=C=O)C#N.N [NH3]C[C@@H]1C(=O)[N][C@H]1C#N 39.99045 |
| 112230 [NH3+]CC1[N-]C(=O)C1C#N NCC=CC#N.N=C=O [NH3]C[C@H]1[N]C(=O)[C@H]1C#N 58.34076 |
| 112231 [NH3+]CC1OC(=O)[C-]1C#N NC[C@H]([C](C#N)[C][O])O [NH3]C[C@H]1OC(=O)[C]1C#N 35.54218 |
| 112338 CC1=CC(=O)O[C-]1C[NH3+] O=C1OC(=C([CH]1)C)[CH2].N [NH3]CC1=C(C)[CH]C(=O)O1 29.41404 |
| 112355 NC1=CC(=O)O[C-]1C[NH3+] O=C1[CH]C(=C(O1)[CH2])N.N [NH3]CC1=C(N)[CH]C(=O)O1 38.52703 |
| 112392 [NH3+]CC1[N-]C(=O)NC1=O NC[C@H]1NC(=O)NC1=O [NH3]C[C@H]1[N]C(=O)NC1=O 41.40722 |
| 112393 [NH3+]CC1OC(=O)[N-]C1=O NC[C@H]1OC(=O)N=C1O [NH3]C[C@H]1OC(=O)[N]C1=O 16.09660 |
| 112941 CCC1CC([NH2+]1)C([O-])=O CC[C@H]1C[C@@H](N1)C(=O)O CC[C@H]1C[C@@H]([NH2]1)C(=O)[O] 8.139100 |
| 112956 NCC1CC([NH2+]1)C([O-])=O NC[C@H]1C[C@@H](N1)C(=O)O NC[C@H]1C[C@@H]([NH2]1)C(=O)[O] 7.037823 |
| 112957 [NH3+]CC1CC(O1)C([O-])=O NC[C@@H](C[C@@H]1OC1=O)O [NH3]C[C@H]1C[C@@H](O1)C(=O)[O] 60.53316 |
| 112958 OCC1CC([NH2+]1)C([O-])=O OC[C@H]1C[C@@H](N1)C(=O)O OC[C@H]1C[C@@H]([NH2]1)C(=O)[O] 34.99419 |
| 113159 CC1(NC1C[NH3+])C([O-])=O C[C@]1(N[C@H]1CN)C(=O)O C[C@]1(N[C@H]1C[NH3])C(=O)[O] 13.94355 |
| 113165 CCC1CC1([NH3+])C([O-])=O CC[C@H]1C[C@]1(N)C(=O)O CC[C@H]1C[C@]1([NH3])C(=O)[O] 8.348146 |
| 113179 COC1CC1([NH3+])C([O-])=O CO[C@H]1C[C@]1(N)C(=O)O CO[C@H]1C[C@]1([NH3])C(=O)[O] 8.728892 |
| 113183 [NH3+]C1(CC1CO)C([O-])=O OC[C@@H]1C[C@@]1(N)C(=O)O OC[C@@H]1C[C@@]1([NH3])C(=O)[O] 18.23521 |
| 113622 CCC1CN1C(=N)C#N CC[C@H]1CN1[C](C#N)[NH] CC[C@H]1CN1C(=N)C#N 10.90758 |
| 113635 OCC1CN1C(=N)C#N [NH][C](C#N)N1C[C@@H]1CO OC[C@H]1CN1C(=N)C#N 8.842966 |
| 113643 CCC1CN1C(=N)C=O CC[C@H]1CN1[C](C=O)[NH] CC[C@H]1CN1C(=N)C=O 10.32393 |
| 113650 OCC1CN1C(=N)C=O [NH][C](N1C[C@@H]1CO)C=O OC[C@H]1CN1C(=N)C=O 10.70629 |
| 113684 COC(=N)N1CC1CO CO[C](N1C[C@H]1CO)[NH] COC(=N)N1C[C@H]1CO 17.52438 |
| 113785 CCC1CN1C1(C)CC1 CC[C@H]1CN1C1(C)CC1 CC[C@H]1CN1C(C)([CH2])[CH2] 41.89596 |
| 113896 CCC1[NH2+]C1CC([O-])=O CC[C@H]1N[C@H]1CC(=O)O CC[C@H]1[NH2][C@H]1CC(=O)[O] 13.69932 |
| 113901 C[NH2+]C1CC1CC([O-])=O CN[C@H]1C[C@H]1CC(=O)O C[NH2][C@H]1C[C@H]1CC(=O)[O] 27.32290 |
| 113914 [NH3+]CC1CC1CC([O-])=O NC[C@H]1C[C@H]1CC(=O)O [NH3]C[C@H]1C[C@H]1CC(=O)[O] 41.94927 |
| 113915 [NH3+]CC1CN1CC([O-])=O NC[C@H]1CN1CC(=O)O [NH3]C[C@H]1CN1CC(=O)[O] 24.84813 |
| 113916 [NH3+]CC1NC1CC([O-])=O NC[C@H]1N[C@H]1CC(=O)O [NH3]C[C@H]1N[C@H]1CC(=O)[O] 27.43939 |
| 113917 [NH3+]CC1OC1CC([O-])=O NC[C@H]1O[C@H]1CC(=O)O [NH3]C[C@H]1O[C@H]1CC(=O)[O] 31.58076 |
| 115031 [NH3+]CC1OC=N[C-]1C#N NC[C@H]1OC=N[C@@H]1C#N [NH3]C[C@H]1OC=N[C]1C#N 34.75825 |
| 115677 CCC1C[NH2+]C1C([O-])=O CC[C@H]1CN[C@H]1C(=O)O CC[C@H]1C[NH2][C@H]1C(=O)[O] 13.05915 |
| 115680 CCC1[NH2+]CC1C([O-])=O CC[C@H]1NC[C@H]1C(=O)O CC[C@H]1[NH2]C[C@H]1C(=O)[O] 14.49225 |
| 115683 CC[NH+]1CCC1C([O-])=O CCN1CC[C@H]1C(=O)O CC[NH]1CC[C@H]1C(=O)[O] 39.06399 |
| 115684 C[NH2+]C1CCC1C([O-])=O CN[C@H]1CC[C@H]1C(=O)O C[NH2][C@H]1CC[C@H]1C(=O)[O] 9.386136 |
| 115685 CNC1C[NH2+]C1C([O-])=O CN[C@H]1CN[C@H]1C(=O)O CN[C@H]1C[NH2][C@H]1C(=O)[O] 7.453241 |
| 115686 C[NH2+]C1COC1C([O-])=O CN[C@H]1CO[C@H]1C(=O)O C[NH2][C@H]1CO[C@H]1C(=O)[O] 9.506853 |
| 115691 COC1C[NH2+]C1C([O-])=O CO[C@H]1CN[C@H]1C(=O)O CO[C@H]1C[NH2][C@H]1C(=O)[O] 36.55311 |
| 115700 NCC1[NH2+]CC1C([O-])=O NC[C@H]1NC[C@H]1C(=O)O NC[C@H]1[NH2]C[C@H]1C(=O)[O] 39.80570 |
| 115701 [NH3+]CC1OCC1C([O-])=O NC[C@H]1OC[C@H]1C(=O)O [NH3]C[C@H]1OC[C@H]1C(=O)[O] 26.43245 |
| 115702 OCC1C[NH2+]C1C([O-])=O OC[C@H]1CN[C@H]1C(=O)O OC[C@H]1C[NH2][C@H]1C(=O)[O] 13.48345 |
| 115703 OCC1[NH2+]CC1C([O-])=O OC[C@H]1NC[C@H]1C(=O)O OC[C@H]1[NH2]C[C@H]1C(=O)[O] 33.53098 |
| 116537 CC[NH+]=C(N)CC([O-])=O CCNC(=[NH2])[CH2].O=C=O CCNC(=[NH2])CC(=O)[O] 47.34124 |
| 116649 CNC=[NH+]C(C)C([O-])=O C[C@@H](C(=O)O)N=CNC C[C@@H](C(=O)[O])N[CH]NC 6.726260 |
| 116796 CC[NH+]=CNCC([O-])=O CCNC=NCC(=O)O CCN[CH]NCC(=O)[O] 8.211995 |
| 116944 C[NH2+]CC#CCC([O-])=O [CH2]C#C[CH2].O=C=O.NC C[NH2]CC#CCC(=O)[O] 34.79246 |
| 116948 [NH3+]CCC#CCC([O-])=O NCCC#CCC(=O)O [NH3]CCC#CCC(=O)[O] 37.51227 |
| 117292 CCCC(=O)NC(N)=N CCCC(=O)NC(=N)N CCCC(=O)NC(=[NH2])[NH] 11.92781 |
| 117295 CCNC(=[NH2+])CC([O-])=O CCNC(=[NH2])[CH2].O=C=O CCNC(=[NH2])CC(=O)[O] 47.95708 |
| 117310 CCOC(=O)NC(N)=N CCOC(=O)NC(=N)N CCOC(=O)NC(=[NH2])[NH] 8.519727 |
| 117321 COCC(=O)NC(N)=N COCC(=O)NC(=N)N COCC(=O)NC(=[NH2])[NH] 54.16500 |
| 117324 NC(=N)NC(=O)CCO NC(=N)NC(=O)CCO [NH]C(=[NH2])NC(=O)CCO 7.217030 |
| 117428 C[NH2+]CC(=O)[N-]CC#N CNCC(=NCC#N)O C[NH2]CC(=O)[N]CC#N 9.154395 |
| 117513 CC[NH2+]C(C#C)C([O-])=O CCN[C@H](C(=O)O)C#C CC[NH2][C@H](C(=O)[O])C#C 13.34576 |
| 117519 CCOC(C#N)C(N)=N CCO[C@H](C(=N)N)C#N CCO[C@H](C(=[NH2])[NH])C#N 39.60474 |
| 117521 C[NH2+]CC(C#C)C([O-])=O CNC[C@H](C(=O)O)C#C C[NH2]C[C@H](C(=O)[O])C#C 8.279842 |
| 117523 C[NH2+]CC(C#N)C([O-])=O C=CC#N.O=C=O.NC C[NH2]C[C@H](C(=O)[O])C#N 48.97368 |
| 117530 [NH3+]CCC(C#C)C([O-])=O NCC[C@H](C(=O)O)C#C [NH3]CC[C@H](C(=O)[O])C#C 16.12762 |
| 117531 [NH3+]CCC(C#N)C([O-])=O NCC[C@H](C(=O)O)C#N [NH3]CC[C@H](C(=O)[O])C#N 21.96807 |
| 117632 CC([NH3+])(CCO)C([O-])=O OCC[C@](C(=O)O)(N)C OCC[C@](C(=O)[O])([NH3])C 19.18729 |
| 117633 CC(O)(CC[NH3+])C([O-])=O C[C@](C(=O)O)(CCN)O C[C@](C(=O)[O])(CC[NH3])O 45.51363 |
| 117637 CCCC(C)([NH3+])C([O-])=O C[C@](C(=O)O)(CCC)N C[C@](C(=O)[O])(CCC)[NH3] 37.90958 |
| 117640 CC[NH2+]C(C)(C)C([O-])=O CCNC(C(=O)O)(C)C CC[NH2]C(C(=O)[O])(C)C 17.63734 |
| 117644 C[NH2+]CC(C)(N)C([O-])=O C[C@](C(=O)O)(CNC)N C[C@](C(=O)[O])(C[NH2]C)N 18.11820 |
| 117645 C[NH2+]CC(C)(O)C([O-])=O C[C@](C(=O)O)(CNC)O C[C@](C(=O)[O])(C[NH2]C)O 44.75427 |
| 117648 COCC(C)([NH3+])C([O-])=O C[C@](C(=O)O)(COC)N C[C@](C(=O)[O])(COC)[NH3] 57.05961 |
| 118175 CC(CC[NH3+])CC([O-])=O NCC[C@@H](CC(=O)O)C [NH3]CC[C@@H](CC(=O)[O])C 27.86832 |
| 118189 CCCC([NH3+])CC([O-])=O CCC[C@H](CC(=O)O)N CCC[C@H](CC(=O)[O])[NH3] 8.184188 |
| 118192 CCC[NH+](C)CC([O-])=O CCCN(CC(=O)O)C CCC[NH](CC(=O)[O])C 11.51655 |
| 118193 CC[NH2+]C(C)CC([O-])=O C[C@H](NCC)CC(=O)O C[C@H]([NH2]CC)CC(=O)[O] 8.524247 |
| 118196 C[NH+](CCN)CC([O-])=O NCCN(CC(=O)O)C NCC[NH](CC(=O)[O])C 38.57410 |
| 118199 C[NH+](CCO)CC([O-])=O OCCN(CC(=O)O)C OCC[NH](CC(=O)[O])C 28.04139 |
| 118200 C[NH2+]CC(C)CC([O-])=O CNC[C@H](CC(=O)O)C C[NH2]C[C@H](CC(=O)[O])C 40.20444 |
| 118201 C[NH2+]CC(O)CC([O-])=O CNC[C@H](CC(=O)O)O C[NH2]C[C@H](CC(=O)[O])O 11.43508 |
| 118209 COCC([NH3+])CC([O-])=O COC[C@H](CC(=O)O)N COC[C@H](CC(=O)[O])[NH3] 66.48844 |
| 118213 [NH3+]C(CCO)CC([O-])=O OCC[C@@H](CC(=O)O)N OCC[C@@H](CC(=O)[O])[NH3] 8.197132 |
| 118214 [NH3+]CCC(O)CC([O-])=O NCC[C@H](CC(=O)O)O [NH3]CC[C@H](CC(=O)[O])O 55.51181 |
| 118326 CCCN(C=O)C(N)=N CCCN(C(=N)N)C=O CCCN(C(=[NH2])[NH])C=O 10.53078 |
| 118334 NC(=N)N(CCO)C=O NC(=N)N(C=O)CCO [NH]C(=[NH2])N(C=O)CCO 10.19490 |
| 118419 CCC(CC[NH3+])C([O-])=O NCC[C@@H](C(=O)O)CC [NH3]CC[C@@H](C(=O)[O])CC 44.84200 |
| 118422 CCC(C[NH2+]C)C([O-])=O CNC[C@@H](C(=O)O)CC C[NH2]C[C@@H](C(=O)[O])CC 44.10784 |
| 118427 CCCC(C[NH3+])C([O-])=O CCC[C@H](C(=O)O)CN CCC[C@H](C(=O)[O])C[NH3] 10.84951 |
| 118430 CCCC([NH2+]C)C([O-])=O CCC[C@H](C(=O)O)NC CCC[C@H](C(=O)[O])[NH2]C 13.59807 |
| 118437 CC[NH2+]C(CC)C([O-])=O CCN[C@H](C(=O)O)CC CC[NH2][C@H](C(=O)[O])CC 8.902519 |
| 118438 CC[NH2+]C(CO)C([O-])=O CCN[C@H](C(=O)O)CO CC[NH2][C@H](C(=O)[O])CO 13.34222 |
| 118444 C[NH2+]C(CCO)C([O-])=O OCC[C@@H](C(=O)O)NC OCC[C@@H](C(=O)[O])[NH2]C 12.73024 |
| 118445 C[NH2+]C(COC)C([O-])=O COC[C@@H](C(=O)O)NC COC[C@@H](C(=O)[O])[NH2]C 53.24094 |
| 118446 C[NH2+]CC(CO)C([O-])=O CNC[C@H](C(=O)O)CO C[NH2]C[C@H](C(=O)[O])CO 15.53840 |
| 118447 CNCC([NH2+]C)C([O-])=O CNC[C@H](C(=O)O)NC CNC[C@H](C(=O)[O])[NH2]C 7.739317 |
| 118449 COC(CC[NH3+])C([O-])=O CO[C@H](C(=O)O)CCN CO[C@H](C(=O)[O])CC[NH3] 28.64898 |
| 118452 COCC(C[NH3+])C([O-])=O COC[C@H](C(=O)O)CN COC[C@H](C(=O)[O])C[NH3] 59.73573 |
| 118458 [NH3+]CC(CCO)C([O-])=O OCC[C@@H](C(=O)O)CN OCC[C@@H](C(=O)[O])C[NH3] 22.49011 |
| 118459 [NH3+]CCC(CO)C([O-])=O NCC[C@H](C(=O)O)CO [NH3]CC[C@H](C(=O)[O])CO 18.85821 |
| 119119 CC[NH2+]C1(CC1)C([O-])=O CCNC1(CC1)C(=O)O CC[NH2]C1(CC1)C(=O)[O] 18.02722 |
| 119122 C[NH2+]CC1(CC1)C([O-])=O CNCC1(CC1)C(=O)O C[NH2]CC1(CC1)C(=O)[O] 16.51376 |
| 119123 C[NH2+]CC1(CN1)C([O-])=O CNC[C@]1(CN1)C(=O)O C[NH2]C[C@]1(CN1)C(=O)[O] 13.95480 |
| 119124 C[NH2+]CC1(CO1)C([O-])=O CNC[C@]1(CO1)C(=O)O C[NH2]C[C@]1(CO1)C(=O)[O] 10.86911 |
| 119134 [NH3+]CCC1(CC1)C([O-])=O NCCC1(CC1)C(=O)O [NH3]CCC1(CC1)C(=O)[O] 19.06651 |
| 119135 [NH3+]CCC1(CN1)C([O-])=O NCC[C@]1(CN1)C(=O)O [NH3]CC[C@]1(CN1)C(=O)[O] 44.29114 |
| 119136 [NH3+]CCC1(CO1)C([O-])=O NCC[C@]1(CO1)C(=O)O [NH3]CC[C@]1(CO1)C(=O)[O] 20.12283 |
| 119758 C[NH2+]CC1=CC(=O)[CH-]N1 [CH2]C1=CC(=O)[CH]N1.CN C[NH2]Cc1cc(c[nH]1)[O] 30.19979 |
| 119759 C[NH2+]CC1=CC(=O)O[CH-]1 CNCC1=COC(=O)C1 C[NH2]CC1=COC(=O)[CH]1 8.560734 |
| 119763 [NH3+]CCC1=CC(=O)O[CH-]1 NCCC1=COC(=O)C1 [NH3]CCC1=COC(=O)[CH]1 15.31260 |
| 119862 C[NH2+]CC1=CN[CH-]C1=O CNCc1c[nH]cc1O C[NH2]Cc1c[nH]cc1[O] 20.76214 |
| 120431 C[NH2+]C[C-]1OC(=O)C=C1 C=C1C=CC(=O)O1.NC C[NH2]CC1=C[CH]C(=O)O1 22.36278 |
| 120435 [NH3+]CC[C-]1OC(=O)C=C1 NCC[C](C=C[C][O])O [NH3]CCC1=C[CH]C(=O)O1 45.73390 |
| 120704 CC[NH2+]C1CC1C([O-])=O CCN[C@H]1C[C@H]1C(=O)O CC[NH2][C@H]1C[C@H]1C(=O)[O] 46.88259 |
| 120707 C[NH2+]CC1CC1C([O-])=O CNC[C@H]1C[C@H]1C(=O)O C[NH2]C[C@H]1C[C@H]1C(=O)[O] 15.43511 |
| 120708 C[NH2+]CC1NC1C([O-])=O CNC[C@H]1N[C@H]1C(=O)O C[NH2]C[C@H]1N[C@H]1C(=O)[O] 54.64798 |
| 120709 C[NH2+]CC1OC1C([O-])=O CNC[C@H]1O[C@H]1C(=O)O C[NH2]C[C@H]1O[C@H]1C(=O)[O] 17.77575 |
| 120723 [NH3+]CCC1CC1C([O-])=O C=C[C@H]1C[C@H]1C(=O)O.N [NH3]CC[C@H]1C[C@H]1C(=O)[O] 37.69083 |
| 120724 [NH3+]CCC1NC1C([O-])=O NCC[C@H]1N[C@H]1C(=O)O [NH3]CC[C@H]1N[C@H]1C(=O)[O] 25.98274 |
| 120725 [NH3+]CCC1OC1C([O-])=O NCC[C@H]1O[C@H]1C(=O)O [NH3]CC[C@H]1O[C@H]1C(=O)[O] 25.67008 |
| 120726 [NH3+]CCN1CC1C([O-])=O NCCN1C[C@H]1C(=O)O [NH3]CCN1C[C@H]1C(=O)[O] 22.39634 |
| 121013 C[NH2+]C[C-]1NC=CC1=O C=C1NC=CC1=O.CN C[NH2]Cc1[nH]ccc1[O] 45.43455 |
| 121426 NC(=NCC[NH3+])C([O-])=O NC(=NCCN)C(=O)O NC(=NCC[NH3])C(=O)[O] 16.61110 |
| 121490 CCNC=[NH+]CC([O-])=O CCNC=NCC(=O)O CCN[CH]NCC(=O)[O] 7.630875 |
| 121520 CC[NH2+]CC#CC([O-])=O CCNCC#CC(=O)O CC[NH2]CC#CC(=O)[O] 11.94910 |
| 121523 C[NH2+]CCC#CC([O-])=O CNCCC#CC(=O)O C[NH2]CCC#CC(=O)[O] 17.94504 |
| 121527 [NH3+]CCCC#CC([O-])=O NCCCC#CC(=O)O [NH3]CCCC#CC(=O)[O] 37.71424 |
| 121585 CCCCC(=O)C(N)=N CCCCC(=O)C(=N)N CCCCC(=O)C(=[NH2])[NH] 2.751419 |
| 121591 CCCNC(=O)C(N)=N CCCNC(=O)C(=N)N CCCNC(=O)C(=[NH2])[NH] 11.66795 |
| 121594 CCCOC(=O)C(N)=N CCCOC(=O)C(=N)N CCCOC(=O)C(=[NH2])[NH] 11.53811 |
| 121598 CCOCC(=O)C(N)=N CCOCC(=O)C(=N)N CCOCC(=O)C(=[NH2])[NH] 10.06214 |
| 121602 COCCC(=O)C(N)=N COCCC(=O)C(=N)N COCCC(=O)C(=[NH2])[NH] 11.26908 |
| 121604 NC(=N)C(=O)CCCO NC(=N)C(=O)CCCO [NH]C(=[NH2])C(=O)CCCO 29.76994 |
| 121605 NC(=N)C(=O)NCCO NC(=N)C(=O)NCCO [NH]C(=[NH2])C(=O)NCCO 10.96632 |
| 121606 NC(=N)C(=O)OCCO NC(=N)C(=O)OCCO [NH]C(=[NH2])C(=O)OCCO 11.23990 |
| 121611 [NH3+]CCNC(=O)C([O-])=O NCCN[C]O.O=C=O [NH3]CCNC(=O)C(=O)[O] 52.10105 |
| 121612 [NH3+]CCOC(=O)C([O-])=O NCCOC(=O)C(=O)O [NH3]CCOC(=O)C(=O)[O] 19.60266 |
| 121701 CC[NH2+]CC(=O)[CH-]C=O CCNCC(=CC=O)O CC[NH2]CC(=O)[CH]C=O 10.04473 |
| 121867 CC([NH2+]CCN)C([O-])=O C[C@H](C(=O)O)NCCN C[C@H](C(=O)[O])[NH2]CCN 17.46757 |
| 121868 CC([NH2+]CCO)C([O-])=O OCCN[C@@H](C(=O)O)C OCC[NH2][C@@H](C(=O)[O])C 12.04668 |
| 121869 CC(OCC[NH3+])C([O-])=O C[C@H](C(=O)O)OCCN C[C@H](C(=O)[O])OCC[NH3] 25.30095 |
| 121874 CCCCC([NH3+])C([O-])=O CCCC[C@H](C(=O)O)N CCCC[C@H](C(=O)[O])[NH3] 14.69767 |
| 121879 CCC[NH2+]C(C)C([O-])=O C[C@@H](C(=O)O)NCCC C[C@@H](C(=O)[O])[NH2]CCC 45.28052 |
| 121883 CC[NH2+]CC(N)C([O-])=O CCNC[C@H](C(=O)O)N CC[NH2]C[C@H](C(=O)[O])N 17.28248 |
| 121884 CC[NH2+]CC(O)C([O-])=O CCNC[C@H](C(=O)O)O CC[NH2]C[C@H](C(=O)[O])O 17.54877 |
| 121887 CCOCC([NH3+])C([O-])=O CCOC[C@H](C(=O)O)N CCOC[C@H](C(=O)[O])[NH3] 12.96577 |
| 121892 C[NH2+]CCC(C)C([O-])=O C[C@@H](C(=O)O)CCNC C[C@@H](C(=O)[O])CC[NH2]C 20.31946 |
| 121893 C[NH2+]CCC(O)C([O-])=O CNCC[C@H](C(=O)O)O C[NH2]CC[C@H](C(=O)[O])O 45.55958 |
| 121896 COCCC([NH3+])C([O-])=O COCC[C@H](C(=O)O)N COCC[C@H](C(=O)[O])[NH3] 73.87043 |
| 121902 [NH3+]C(CCCO)C([O-])=O OCCC[C@@H](C(=O)O)N OCCC[C@@H](C(=O)[O])[NH3] 15.22609 |
| 121903 [NH3+]CCCC(O)C([O-])=O NCCC[C@H](C(=O)O)O [NH3]CCC[C@H](C(=O)[O])O 42.54069 |
| 122776 [NH3+]CCC[N-]C(=O)C#N NCCCN=C(C#N)O [NH3]CCC[N]C(=O)C#N 60.42520 |
| 123094 CCCC[NH2+]CC([O-])=O CCCCNCC(=O)O CCCC[NH2]CC(=O)[O] 10.53902 |
| 123097 CCC[NH2+]CCC([O-])=O CCCNCCC(=O)O CCC[NH2]CCC(=O)[O] 17.32215 |
| 123100 CC[NH2+]CCCC([O-])=O CCNCCCC(=O)O CC[NH2]CCCC(=O)[O] 30.30552 |
| 123108 C[NH2+]CCCCC([O-])=O CNCCCCC(=O)O C[NH2]CCCCC(=O)[O] 37.95747 |
| 123109 CNCC[NH2+]CC([O-])=O CNCCNCC(=O)O CNCC[NH2]CC(=O)[O] 10.82566 |
| 123110 C[NH2+]CCOCC([O-])=O CNCCOCC(=O)O C[NH2]CCOCC(=O)[O] 21.36842 |
| 123118 COCC[NH2+]CC([O-])=O COCCNCC(=O)O COCC[NH2]CC(=O)[O] 72.06222 |
| 123127 [NH3+]CCCOCC([O-])=O NCCCOCC(=O)O [NH3]CCCOCC(=O)[O] 37.03805 |
| 123128 NCC[NH2+]CCC([O-])=O NCCNCCC(=O)O NCC[NH2]CCC(=O)[O] 18.64234 |
| 123130 OCCC[NH2+]CC([O-])=O OCCCNCC(=O)O OCCC[NH2]CC(=O)[O] 13.02798 |
| 123131 OCC[NH2+]CCC([O-])=O OCCNCCC(=O)O OCC[NH2]CCC(=O)[O] 21.13191 |
| 123270 C1C2C3OC22CC1CC32 O=C1C[C@@H]2C[C@H]1C=CC2 C1[C@@H]2C[C@H]3[C@@H]4[C@H]1[C@@]3(C2)O 50.46619 |
| 123271 C1C2C3OC22CC1OC32 O=C1C[C@@H]2O[C@H]1C=CC2 O1[C@H]2C[C]3[C@@H]1[C@@H](C2)[CH]O3 43.27586 |
| 123272 C1C2OC3C4NC13C4O2 C1=CO[C@@H]2C[C](N1)[CH]O2 O1[C@@H]2O[C@H]3[C@@H]4[C@H]1[C@@]3(C2)N 38.86119 |
| 123273 C1C2OC3C4OC13C4O2 O=C1C[C@@H]2O[C@H]1C=CO2 O1[C@@H]2O[C@H]3[C@@H]4[C@H]1[C@@]3(C2)O 34.57558 |
| 123545 C1C2CC1C1=C2ON=N1 [N][N][C]1[C@@H]2C[C@H](C1=O)C2 n1oc2c(n1)[C@H]1C[C@@H]2C1 31.69372 |
| 123568 C1C2CC3=C(ON=N3)N12 [N][N][C]1C[C@H]2N(C1=O)C2 n1nc2c(o1)N1[C@H](C2)C1 58.75800 |
| 123589 C1C2CN1C1=C2N=NO1 [N][N][C]1[C@@H]2CN(C1=O)C2 n1nc2c(o1)N1C[C@@H]2C1 60.91549 |
| 123593 C1C2CN1C1=C2ON=N1 [N][N][C]1N2C[C@@H](C1=O)C2 n1nc2c(o1)[C@@H]1CN2C1 59.96188 |
| 123616 C1C2N1CC1=C2N=NO1 [N][N][C]1C(=O)CN2[C@@H]1C2 C1N2C[C@@H]2c2c1onn2 57.99068 |
| 123620 C1C2N1CC1=C2ON=N1 [N][N][C]1CN2[C@@H](C1=O)C2 n1nc2c(o1)[C@@H]1N(C2)C1 58.33869 |
| 123630 C1C2NC1C1=C2ON=N1 [N][N][C]1[C@@H]2C[C@H](C1=O)N2 n1oc2c(n1)[C@@H]1C[C@H]2N1 57.16920 |
| 123642 C1C2NC2C2=C1ON=N2 [N][N][C]1[C@@H]2N[C@@H]2CC1=O C1[C@H]2N[C@H]2c2c1onn2 31.68344 |
| 123655 C1C2NC3=C(N=NO3)C12 [N][N][C]1[C@H]2C[C@H]2NC1=O C1[C@H]2[C@@H]1Nc1c2nno1 56.64450 |
| 123674 C1C2OC1C1=C2ON=N1 [N][N][C]1[C@@H]2C[C@H](C1=O)O2 n1oc2c(n1)[C@@H]1C[C@H]2O1 59.13400 |
| 123686 C1C2OC2C2=C1ON=N2 [N][N][C]1[C@@H]2O[C@@H]2CC1=O C1[C@H]2O[C@H]2c2c1onn2 59.95307 |
| 123699 C1C2OC3=C(N=NO3)C12 [N][N][C]1[C@H]2C[C@H]2OC1=O C1[C@H]2[C@@H]1Oc1c2nno1 47.61208 |
| 123902 C1CNC2=C(C1)N=NO2 [N][N][C]1CCCNC1=O C1CNc2c(C1)nno2 56.80271 |
| 123908 C1CNC2=C(N1)ON=N2 [N][N][C]1NCCNC1=O C1CNc2c(N1)onn2 55.71959 |
| 123965 C1N=CNC2=C1N=NO2 [N][N][C]1CN=CNC1=O C1=NCc2c(N1)onn2 55.75940 |
| 123998 C1NC2=C(C=C1)N=NO2 [N][N]C1=C[CH]CNC1=O C1C=Cc2c(N1)onn2 54.84908 |
| 124034 C1OC2=C(C=C1)N=NO2 [N][N]C1=C[CH]COC1=O C1C=Cc2c(O1)onn2 45.86644 |
| 124122 CC#CC1=C(N)ON=N1 [N][N][C](C(=O)N)C#CC CC#Cc1nnoc1N 30.49136 |
| 124168 CC#CC1=NOC(=N)O1 CC#CC1=NO[C@H](O1)[NH] CC#Cc1noc(=N)o1 25.28296 |
| 124222 CC(=N)OC1=CN=NO1 [N][N][CH]C(=O)O[C]([NH])C CC(=N)Oc1cnno1 42.41241 |
| 124250 CC(=O)C1=C(N)ON=N1 [N][N][C](C(=O)N)C(=O)C CC(=O)c1nnoc1N 31.66446 |
| 124284 CC(=O)C1=NOC(=N)O1 CC(=O)C1=NO[C@@H](O1)[NH] CC(=O)c1noc(=N)o1 27.44782 |
| 124332 CC(=O)N1C=NNC1=N CC(=O)N1C=NN[C@H]1[NH] CC(=O)n1cn[nH]c1=N 2.793112 |
| 124334 CC(=O)N1C=NOC1=N CC(=O)N1C=NO[C@@H]1[NH] CC(=O)n1cnoc1=N 6.004858 |
| 124344 CC(=O)N1N=CNC1=N CC(=O)N1[C@H]([NH])NC=N1 CC(=O)n1nc[nH]c1=N 2.725804 |
| 124346 CC(=O)N1N=COC1=N CC(=O)N1[C@H]([NH])OC=N1 CC(=O)n1ncoc1=N 2.847867 |
| 124353 CC(=O)N1N=NNC1=N CC(=O)N1[C@H]([NH])NN=N1 CC(=O)n1nn[nH]c1=N 2.735223 |
| 124355 CC(=O)N1N=NOC1=N CC(=O)N1[C@H]([NH])ON=N1 CC(=O)n1nnoc1=N 27.07196 |
| 124463 CC(C)([NH3+])C1=CN=N[N-]1 CC(c1cnn[nH]1)(N)C CC(c1nn[nH]c1)([NH3])C 8.715493 |
| 124464 CC(C)([NH3+])C1=NC=N[N-]1 CC(c1[nH]cnn1)(N)C CC(c1[nH]cnn1)([NH3])C 21.47286 |
| 124465 CC(C)([NH3+])C1=N[N-]N=N1 CC(c1nnn[nH]1)(N)C CC(c1nnn[nH]1)([NH3])C 21.22137 |
| 124547 CC(C)C1=NOC(=N)O1 CC(C1=NO[C@H](O1)[NH])C CC(c1noc(=N)o1)C 26.69419 |
| 124597 CC(C)N1C=NOC1=N CC(N1C=NO[C@H]1[NH])C CC(n1cnoc1=N)C 5.979252 |
| 124609 CC(C)N1N=COC1=N CC(N1N=CO[C@H]1[NH])C CC(n1ncoc1=N)C 1.734026 |
| 124617 CC(C)N1N=NNC1=N CC(N1N=NN[C@@H]1[NH])C CC(n1nn[nH]c1=N)C 8.576844 |
| 124619 CC(C)N1N=NOC1=N CC(N1N=NO[C@H]1[NH])C CC(n1nnoc1=N)C 55.67262 |
| 124722 CC([NH3+])C1=C([O-])C=NN1 CC=C1NN=CC1=O.N C[C@H](c1c([O])cn[nH]1)[NH3] 48.58115 |
| 124723 CC([NH3+])C1=C([O-])C=NO1 CC=C1ON=CC1=O.N C[C@H](c1oncc1[O])[NH3] 38.55551 |
| 124724 CC([NH3+])C1=C([O-])N=NO1 CC=C1ON=NC1=O.N C[C@H]([C]1ON=NC1=O)[NH3] 38.58914 |
| 124725 CC([NH3+])C1=C([O-])NN=N1 C[C@H](c1nn[nH]c1O)N C[C@H](C1NNNC1=O)[NH3] 23.55087 |
| 124726 CC([NH3+])C1=C([O-])ON=C1 C[C@H](c1cnoc1O)N C[C@H]([C]1C=NOC1=O)[NH3] 16.15444 |
| 124727 CC([NH3+])C1=C([O-])ON=N1 C[C@H](c1nnoc1O)N C[C@H](c1n[nH]oc1=O)[NH3] 25.17787 |
| 124731 CC([NH3+])C1=N[N-]C(=N)O1 C[CH]c1nnc(o1)[NH].N [NH]c1nnc(o1)[C@H]([NH3])C 47.38680 |
| 124732 CC([NH3+])C1=N[N-]C(=O)O1 CC=C1OC(=O)N=N1.N C[C@H](c1n[nH]c(=O)o1)[NH3] 46.50523 |
| 124733 CC([NH3+])C1=N[N-]C(O)=N1 C[C@H](c1nc(n[nH]1)O)N C[C@H](c1nc(n[nH]1)O)[NH3] 23.74031 |
| 124734 CC([NH3+])C1=NNC=C1[O-] C[C@H](c1n[nH]cc1O)N C[C@H](c1n[nH]cc1[O])[NH3] 34.52786 |
| 124735 CC([NH3+])C1=NOC(=N)[N-]1 [NH][C@H]1ON=C(N1)[C@H](N)C [NH]c1onc(n1)[C@H]([NH3])C 7.975602 |
| 124736 CC([NH3+])C1=NOC([O-])=C1 C[C@H](c1cc(=O)o[nH]1)N C[C@H](C1=NOC(=O)[CH]1)[NH3] 11.58230 |
| 124738 CC([NH3+])C1=NOC=C1[O-] C[C@H](c1nocc1O)N C[C@H](c1nocc1[O])[NH3] 34.49724 |
| 124739 CC([NH3+])C1=NON=C1[O-] C[C@H](c1nonc1O)N C[C@H](c1no[nH]c1=O)[NH3] 10.59633 |
| 124803 CC(O)C1=NOC(=N)O1 C[C@H](C1=NO[C@H](O1)[NH])O C[C@H](c1noc(=N)o1)O 26.63705 |
| 124935 CC1=C(C)C(=O)N=NO1 [O][C][C](C(=O)C)C.N#N Cc1c(=O)nnoc1C 39.43483 |
| 125003 CC1=C(N)C(=N)C=NN1 NC1C([NH])CNNC1C NC1=C([NH])C=NN[C@H]1C 39.70078 |
| 125007 CC1=C(N)C(=N)NN=C1 NC1=C([NH])NN=C[C@H]1C Cc1cn[nH]c(=N)c1N 2.830759 |
| 125008 CC1=C(N)C(=N)NN=N1 NC1C(C)NNNC1[NH] N=C1N[N]N=C([C@H]1N)C 23.92266 |
| 125055 CC1=C(N)ON=NC1=O [O][C][C](C(=O)N)C.N#N O=c1nnoc(c1C)N 52.99607 |
| 125057 CC1=C(N=NN1)C(N)=N Cc1c(nn[nH]1)C(=N)N Cc1c(nn[nH]1)C(=[NH2])[NH] 47.55438 |
| 125062 CC1=C(N=NO1)C(N)=N Cc1onnc1C(=N)N Cc1onnc1C(=[NH2])[NH] 25.93398 |
| 125103 CC1=C(O)C(=N)C=NN1 [NH]C1CNNC(C1O)C C[C@@H]1NN=CC(=C1O)[NH] 39.40901 |
| 125104 CC1=C(O)C(=N)NN=C1 [NH]C1=C(O)[C@H](C=NN1)C Cc1cn[nH]c(=N)c1O 3.489622 |
| 125109 CC1=C([O-])C(C[NH3+])=NN1 NCc1n[nH]c(c1O)C [NH3]Cc1n[nH]c(c1[O])C 27.18014 |
| 125110 CC1=C([O-])C(C[NH3+])=NO1 NCc1noc(c1O)C [NH3]Cc1noc(c1[O])C 10.98772 |
| 125117 CC1=C(O)N=NOC1=N [NH]C1=C(C)C(=N[N]O1)O N=C1O[N]N=C([C@@H]1C)O 2.099035 |
| 125123 CC1=C(O)NN=CC1=N O[C@@H]1NN=CC(=C1C)[NH] N=c1cn[nH]c(c1C)O 33.96816 |
| 125125 CC1=C([O-])ON=C1C[NH3+] NCc1[nH]oc(=O)c1C C[C]1C(=NOC1=O)C[NH3] 10.71884 |
| 125138 CC1=C(ON=C1)C(N)=N Cc1cnoc1C(=N)N Cc1cnoc1C(=[NH2])[NH] 7.263924 |
| 125151 CC1=C(ON=N1)C(N)=N NC(=N)c1onnc1C [NH]C(=[NH2])c1onnc1C 48.64669 |
| 125226 CC1=CC(=NO1)C(N)=N Cc1cc(no1)C(=N)N Cc1cc(no1)C(=[NH2])[NH] 5.811819 |
| 125259 CC1=CC(O)=NNC1=N OC1=NNC(=C(C1)C)[NH] Cc1cc(O)n[nH]c1=N 2.231713 |
| 125276 CC1=CC2=C(N1)ON=N2 [N][N]C1=C[C](NC1=O)C Cc1cc2c([nH]1)onn2 57.09374 |
| 125284 CC1=CC2=C(ON=N2)O1 [N][N]C1=C[C](OC1=O)C Cc1cc2c(o1)onn2 49.38216 |
| 125361 CC1=CNC2=C1N=NO2 [N][N]C1=C(C)[CH]NC1=O Cc1c[nH]c2c1nno2 57.89223 |
| 125369 CC1=CNN=C(C)C1=N [NH]C1=C(C)CNN=C1C Cc1c[nH]nc(c1=N)C 10.09472 |
| 125371 CC1=CNN=C(N)C1=N [NH]C1=C(C)CNN=C1N N=c1c(C)c[nH]nc1N 1.830345 |
| 125373 CC1=CNN=C(O)C1=N CC1=C([NH])C(=NNC1)O N=c1c(C)c[nH]nc1O 1.927585 |
| 125389 CC1=COC2=C1N=NO2 [N][N]C1=C(C)[CH]OC1=O Cc1coc2c1nno2 44.77601 |
| 125401 CC1=CON=C1C(N)=N Cc1conc1C(=N)N Cc1conc1C(=[NH2])[NH] 5.846809 |
| 125415 CC1=NC(=N)C(C)=NN1 C[C@H]1NN=C(C(=N1)[NH])C Cc1[nH]nc(c(=N)n1)C 47.44721 |
| 125417 CC1=NC(=N)C(N)=NN1 C[C@H]1NN=C(C(=N1)[NH])N N=c1nc(C)[nH]nc1N 44.75406 |
| 125421 CC1=NC(=NN1)C(N)=N NC(=N)c1n[nH]c(n1)C [NH]C(=[NH2])c1n[nH]c(n1)C 21.08567 |
| 125426 CC1=NC(=NO1)C(N)=N Cc1onc(n1)C(=N)N Cc1onc(n1)C(=[NH2])[NH] 9.039357 |
| 125471 CC1=NC2=C(ON=N2)O1 CC1=N[C](C(=O)O1)[N][N] Cc1nc2c(o1)onn2 56.38860 |
| 125494 CC1=NN(C=O)C(=N)N1 CC1=NN([C@@H](N1)[NH])C=O Cc1nn(c(=N)[nH]1)C=O 7.815235 |
| 125495 CC1=NN(C=O)C(=N)O1 CC1=NN([C@@H](O1)[NH])C=O Cc1nn(c(=N)o1)C=O 2.852811 |
| 125577 CC1=NNC(=N)C(N)=C1 CC1=NNC(=C(C1)N)[NH] Cc1cc(N)c(=N)[nH]n1 2.717974 |
| 125579 CC1=NNC(=N)C(O)=C1 CC1=NNC(=C(C1)O)[NH] Cc1cc(O)c(=N)[nH]n1 34.63338 |
| 125582 CC1=NNC(=N)N1C=O CC1=NN[C@H](N1C=O)[NH] Cc1n[nH]c(=N)n1C=O 3.228990 |
| 125583 CC1=NNC(=N)N=C1C [NH]C1NNC(C(N1)C)C [NH]C1=N[C@@H](C(=NN1)C)C 32.23109 |
| 125619 CC1=NNC(C[NH3+])=C1[O-] C=C1NN=C(C1=O)C.N [NH3]Cc1[nH]nc(c1[O])C 40.24407 |
| 125627 CC1=NNC(N)=CC1=N CC1=NN[C@@H](C=C1[NH])N N=c1cc(N)[nH]nc1C 32.70774 |
| 125635 CC1=NNC(O)=CC1=N CC1=NN[C@@H](C=C1[NH])O N=c1cc(O)[nH]nc1C 32.81531 |
| 125636 CC1=NNC(O)=NC1=N O[C@H]1NN=C(C(=N1)[NH])C N=c1nc(O)[nH]nc1C 27.97519 |
| 125664 CC1=NNC=C(N)C1=N [NH]C1=C(N)CNN=C1C N=c1c(N)c[nH]nc1C 39.44649 |
| 125666 CC1=NNC=C(O)C1=N OC1=C([NH])C(=NNC1)C N=c1c(O)c[nH]nc1C 9.891252 |
| 125682 CC1=NNN=C1C(N)=N Cc1n[nH]nc1C(=N)N Cc1n[nH]nc1C(=[NH2])[NH] 3.262219 |
| 125696 CC1=NOC(=C1)C(N)=N Cc1cc(on1)C(=N)N Cc1cc(on1)C(=[NH2])[NH] 10.27152 |
| 125714 CC1=NOC(=N)N1C=O CC1=NO[C@@H](N1C=O)[NH] Cc1noc(=N)n1C=O 6.081109 |
| 125720 CC1=NOC(=N1)C(N)=N Cc1nc(on1)C(=N)N Cc1nc(on1)C(=[NH2])[NH] 9.995956 |
| 125759 CC1=NOC(C[NH3+])=C1[O-] C=C1ON=C(C1=O)C.N [NH3]Cc1onc(c1[O])C 39.82085 |
| 125775 CC1=NOC([O-])=C1C[NH3+] NCc1c(O)onc1C [NH3]C[C]1C(=NOC1=O)C 12.73255 |
| 125793 CC1=NOC2=C1N=NO2 [N][N][C]1C(=NOC1=O)C Cc1noc2c1nno2 45.50016 |
| 125810 CC1=NOC=C1C(N)=N Cc1nocc1C(=N)N Cc1nocc1C(=[NH2])[NH] 5.137824 |
| 125828 CC1=NON=C1C(N)=N Cc1nonc1C(=N)N Cc1nonc1C(=[NH2])[NH] 7.137721 |
| 125905 CC1CC2=C(N1)ON=N2 C[C@H]1C[C](C(=O)N1)[N][N] C[C@H]1Cc2c(N1)onn2 56.34806 |
| 125917 CC1CC2=C(ON=N2)O1 C[C@H]1C[C](C(=O)O1)[N][N] C[C@H]1Cc2c(O1)onn2 49.36447 |
| 125936 CC1CC2=NOC(=N)N12 C[C@H]1CC2=NO[C@@H](N12)[NH] C[C@H]1Cc2n1c(=N)on2 9.939406 |
| 125982 CC1CN2C1=NOC2=N [NH][C@H]1ON=C2N1C[C@@H]2C C[C@H]1Cn2c1noc2=N 7.548125 |
| 126008 CC1CNC2=C1N=NO2 C[C@H]1CNC(=O)[C]1[N][N] C[C@H]1CNc2c1nno2 57.95660 |
| 126025 CC1COC2=C1N=NO2 C[C@H]1COC(=O)[C]1[N][N] C[C@H]1COc2c1nno2 44.71438 |
| 126081 CC1OC2=C(O1)N=NO2 C[C@@H]1O[C](C(=O)O1)[N][N] C[C@H]1Oc2c(O1)nno2 51.06857 |
| 126089 CC1OCC2=C1N=NO2 C[C@H]1OCC(=O)[C]1[N][N] C[C@H]1OCc2c1nno2 61.77216 |
| 126093 CC1OCC2=C1ON=N2 C[C@H]1OC[C](C1=O)[N][N] C[C@H]1OCc2c1onn2 59.20042 |
| 126165 CCC([NH3+])C1=CN=N[N-]1 CC[C@H](c1cnn[nH]1)N CC[C@H](c1c[nH]nn1)[NH3] 8.130128 |
| 126166 CCC([NH3+])C1=NC=N[N-]1 CC[C@H](c1ncn[nH]1)N CC[C@H](c1nnc[nH]1)[NH3] 56.15040 |
| 126167 CCC([NH3+])C1=N[N-]N=N1 CC[C@H](c1nnn[nH]1)N CC[C@H](c1nnn[nH]1)[NH3] 24.73661 |
| 126282 CCC1=CC(=N)NN=C1 CC[C@@H]1C=C([NH])NN=C1 CCc1cc(=N)[nH]nc1 2.390406 |
| 126292 CCC1=CC(=O)N=NO1 [O][C][CH]C(=O)CC.N#N CCc1cc(=O)nno1 54.80736 |
| 126324 CCC1=CN=NNC1=N CCC1CNNNC1[NH] CC[C@H]1C=N[N]NC1=N 2.856076 |
| 126347 CCC1=CON=NC1=O CC[C](C=O)[C][O].N#N CCc1connc1=O 40.80952 |
| 126348 CCC1=NC(=N)C=NN1 CC[C@@H]1NN=CC(=N1)[NH] CCc1nc(=N)cn[nH]1 2.016735 |
| 126350 CCC1=NC(=N)N=NN1 CCC1=N[C@@H](N=NN1)[NH] CCC1NNNC(N1)[NH] 32.64876 |
| 126351 CCC1=NC(=N)N=NO1 [NH][C][N]C(=O)CC.N#N CC[C@@H]1ON=NC(=N1)[NH] 62.67674 |
| 126352 CCC1=NC(=N)NN=C1 CCC1CNNC(N1)[NH] CC[C@@H]1C=NNC(=N1)[NH] 33.25959 |
| 126360 CCC1=NC(=O)N=NO1 CCC(=O)N=C=O.N#N CCc1nc(=O)nno1 66.02965 |
| 126385 CCC1=NN(C)C(=N)O1 CCC1=NN([C@@H](O1)[NH])C CCc1nn(c(=N)o1)C 9.987410 |
| 126412 CCC1=NNC(=N)N=C1 CCC1CNC(NN1)[NH] CCC1=NNC(=NC1)[NH] 2.837793 |
| 126439 CCC1=NNC=NC1=N CCC1=NNCN=C1[NH] CCc1n[nH]cnc1=N 28.59388 |
| 126453 CCC1=NOC(=N)N1C CN1[C@@H]([NH])ON=C1CC Cn1c(CC)noc1=N 36.58387 |
| 126567 CCCC1=NOC(=N)O1 CCCC1=NO[C@H](O1)[NH] CCCc1noc(=N)o1 24.26802 |
| 126617 CCCN1C=NOC1=N CCCN1C=NO[C@@H]1[NH] CCCn1cnoc1=N 5.906774 |
| 126629 CCCN1N=COC1=N CCCN1[C@@H]([NH])OC=N1 CCCn1ncoc1=N 9.369089 |
| 126637 CCCN1N=NNC1=N CCCN1[C@@H]([NH])NN=N1 CCCn1nn[nH]c1=N 2.078605 |
| 126639 CCCN1N=NOC1=N CCCN1[C@@H]([NH])ON=N1 CCCn1nnoc1=N 54.06481 |
| 126697 CCN1C(=N)NN=C1O CCN1[C@@H]([NH])NN=C1O CCn1c(O)n[nH]c1=N 2.809144 |
| 126698 CCN1C(=N)ON=C1C CCN1[C@H]([NH])ON=C1C CCn1c(C)noc1=N 7.740950 |
| 126699 CCN1C(=N)ON=C1N CCN1[C@@H]([NH])ON=C1N CCn1c(N)noc1=N 6.191444 |
| 126700 CCN1C(=N)ON=C1O CCN1[C@H]([NH])ON=C1O CCn1c(O)noc1=N 37.61074 |
| 126740 CCN1C=NC(=N)C=N1 CCN1CN=C(C=N1)[NH] CCn1cnc(=N)cn1 2.328766 |
| 126741 CCN1C=NC(=N)N=N1 CCN1C=N[C@@H](N=N1)[NH] CCN1CNC(NN1)[NH] 3.181335 |
| 126763 CCN1N=C(C)OC1=N CCN1N=C(O[C@@H]1[NH])C CCn1nc(oc1=N)C 2.687187 |
| 126774 CCN1N=C(N)OC1=N CCN1[C@@H]([NH])OC(=N1)N CCn1nc(oc1=N)N 2.479838 |
| 126783 CCN1N=C(O)NC1=N CCN1[C@@H]([NH])NC(=N1)O CCn1nc([nH]c1=N)O 2.165920 |
| 126785 CCN1N=C(O)OC1=N CCN1[C@@H]([NH])OC(=N1)O CCn1nc(oc1=N)O 2.612617 |
| 126816 CCN1N=CC=NC1=N CCN1NCCNC1[NH] CCN1N=CCN=C1[NH] 2.528942 |
| 126829 CCN1N=NC(=N)N=N1 CCN1N=N[C@H](N=N1)[NH] CCN1NNC(NN1)[NH] 24.40873 |
| 126858 CCN1N=NN(C)C1=N CCN1N=NN([C@@H]1[NH])C CCn1nnn(c1=N)C 8.538143 |
| 126865 CCN=C1C=CON=N1 CC[N][C][CH]C=O.N#N CC[N]C1=N[N]OC=C1 63.14001 |
| 126866 CCN=C1C=NNC=N1 CC[N]C1=NCNN=C1 CCN=c1cn[nH]cn1 8.122272 |
| 126873 CCN=C1N=CON=N1 CC[N][C][N]C=O.N#N CC[N]C1=N[N]OC=N1 53.57573 |
| 126880 CCN=C1NN=CC=N1 CC[N]C1NCCNN1 CC[N]C1=NCC=NN1 3.171947 |
| 126962 CCNC1=NOC(=N)N1 CCNC1=NO[C@H](N1)[NH] CCNc1noc(=N)[nH]1 6.249637 |
| 126963 CCNC1=NOC(=N)O1 CCNC1=NO[C@H](O1)[NH] CCNc1noc(=N)o1 25.83191 |
| 127028 CCOC1=NNC(=N)N1 CCOC1=NN[C@@H](N1)[NH] CCOc1n[nH]c(=N)[nH]1 2.010011 |
| 127040 CCOC1=NOC(=N)O1 CCOC1=NO[C@H](O1)[NH] CCOc1noc(=N)o1 26.25461 |
| 127083 CN(C)C1=C(N)ON=N1 [N][N][C](C(=O)N)N(C)C CN(c1nnoc1N)C 54.71929 |
| 127134 CN(C)C1=NOC(=N)N1 [NH][C@@H]1ON=C(N1)N(C)C CN(c1noc(=N)[nH]1)C 6.914161 |
| 127135 CN(C)C1=NOC(=N)O1 [NH][C@H]1ON=C(O1)N(C)C CN(c1noc(=N)o1)C 29.27640 |
| 127193 CN1C(=N)NN=C1C#N CN1[C@H]([NH])NN=C1C#N Cn1c(n[nH]c1=N)C#N 2.363659 |
| 127194 CN1C(=N)NN=C1C=O CN1[C@H]([NH])NN=C1C=O Cn1c(C=O)n[nH]c1=N 2.498402 |
| 127196 CN1C(=N)NN=NC1=N [NH][C@@H]1N[N]N=C(N1C)[NH] N=c1nn[nH]c(=N)n1C 41.20233 |
| 127198 CN1C(=N)ON=C1C#C CN1[C@H]([NH])ON=C1C#C Cn1c(noc1=N)C#C 33.11403 |
| 127199 CN1C(=N)ON=C1C#N CN1[C@H]([NH])ON=C1C#N Cn1c(noc1=N)C#N 33.01929 |
| 127200 CN1C(=N)ON=C1C=O CN1[C@H]([NH])ON=C1C=O Cn1c(C=O)noc1=N 33.66805 |
| 127201 CN1C(=N)ON=C1CN NCC1=NO[C@@H](N1C)[NH] Cn1c(CN)noc1=N 36.41390 |
| 127202 CN1C(=N)ON=C1CO CN1[C@H]([NH])ON=C1CO Cn1c(CO)noc1=N 34.32739 |
| 127205 CN1C(=N)ON=NC1=N [NH][C@@H]1O[N]N=C(N1C)[NH] [NH]C1NNOC(=N)N1C 3.752689 |
| 127251 CN1C=C(N)C(=N)C=N1 CN1NCC(C(C1)N)[NH] CN1CC(=C(C=N1)[NH])N 2.377939 |
| 127261 CN1C=C(N=N1)C(N)=N Cn1cc(nn1)C(=N)N Cn1cc(nn1)C(=[NH2])[NH] 26.80012 |
| 127271 CN1C=C(O)C(=N)C=N1 CN1NCC(C(C1)O)[NH] CN1CC(=C(C=N1)[NH])O 3.070615 |
| 127274 CN1C=C([O-])C(C[NH3+])=N1 NCc1nn(cc1O)C [NH3]Cc1nn(cc1[O])C 12.69895 |
| 127324 CN1C=CC2=C1ON=N2 [N][N]C1=C[CH]N(C1=O)C Cn1ccc2c1onn2 30.16206 |
| 127328 CN1C=NC(=N)C(C)=N1 CN1CN=C(C(=N1)C)[NH] Cn1cnc(=N)c(n1)C 8.826080 |
| 127329 CN1C=NC(=N)C(N)=N1 CN1CN=C(C(=N1)N)[NH] Cn1cnc(=N)c(n1)N 35.78008 |
| 127331 CN1C=NC(=N1)C(N)=N Cn1cnc(n1)C(=N)N Cn1cnc(n1)C(=[NH2])[NH] 2.684615 |
| 127356 CN1C=NC2=C1ON=N2 CN1C=N[C](C1=O)[N][N] Cn1cnc2c1onn2 54.36084 |
| 127362 CN1C=NN(C=O)C1=N CN1C=NN([C@H]1[NH])C=O Cn1cnn(c1=N)C=O 2.817618 |
| 127395 CN1CC2=C(C1)N=NO2 CN1C[C](C(=O)C1)[N][N] CN1Cc2c(C1)nno2 60.87172 |
| 127407 CN1CCC2=C1ON=N2 CN1CC[C](C1=O)[N][N] CN1CCc2c1onn2 61.88357 |
| 127434 CN1N=C(C)C=CC1=N CC1=NN(C(=CC1)[NH])C Cn1nc(C)ccc1=N 9.061714 |
| 127436 CN1N=C(C)C=NC1=N CC1CNC(N(N1)C)[NH] CC1=NN(C(=NC1)[NH])C 2.635913 |
| 127458 CN1N=C(CN)OC1=N NCC1=NN([C@H](O1)[NH])C Cn1nc(oc1=N)CN 2.522457 |
| 127466 CN1N=C(CO)OC1=N CN1[C@@H]([NH])OC(=N1)CO Cn1nc(oc1=N)CO 2.391212 |
| 127492 CN1N=C(N)N=CC1=N CN1N=C(N)N=C[C@H]1[NH] Cn1nc(N)ncc1=N 10.31559 |
| 127518 CN1N=C(O)C=CC1=N OC1=NN(C(=CC1)[NH])C Cn1nc(O)ccc1=N 2.707644 |
| 127520 CN1N=C(O)N(C)C1=N CN1N=C(N([C@@H]1[NH])C)O Oc1nn(c(=N)n1C)C 3.265609 |
| 127528 CN1N=C(OC1=N)C#C CN1[C@@H]([NH])OC(=N1)C#C Cn1nc(oc1=N)C#C 2.011891 |
| 127529 CN1N=C(OC1=N)C#N CN1[C@@H]([NH])OC(=N1)C#N Cn1nc(oc1=N)C#N 2.069116 |
| 127530 CN1N=C(OC1=N)C=O CN1[C@H]([NH])OC(=N1)C=O Cn1nc(oc1=N)C=O 2.545419 |
| 127543 CN1N=C2ON=NC2=N1 CN1NC(C(=O)N1)[N][N] Cn1nc2c(n1)nno2 54.46701 |
| 127548 CN1N=CC(=N)N=C1C [NH]C1=N[C@H](N(N=C1)C)C N=c1cnn(c(n1)C)C 44.50394 |
| 127549 CN1N=CC(=N)N=C1O [NH]C1=N[C@H](N(N=C1)C)O N=c1cnn(c(n1)O)C 2.020019 |
| 127553 CN1N=CC(=N1)C(N)=N Cn1nc(cn1)C(=N)N Cn1nc(cn1)C(=[NH2])[NH] 2.966952 |
| 127581 CN1N=CC(C)=CC1=N C[C@H]1C=NN(C(=C1)[NH])C Cc1cnn(c(=N)c1)C 2.479666 |
| 127583 CN1N=CC(C)=NC1=N CC1CNN(C(N1)[NH])C C[C@@H]1C=NN(C(=N1)[NH])C 2.571516 |
| 127599 CN1N=CC(N)=CC1=N CN1N=C[C@@H](C=C1[NH])N Cn1ncc(cc1=N)N 2.458569 |
| 127606 CN1N=CC([O-])=C1C[NH3+] CN1N=CC(=O)C1=C.N Cn1ncc(c1C[NH3])[O] 42.66530 |
| 127608 CN1N=CC(O)=CC1=N CN1N=C[C@H](C=C1[NH])O Cn1ncc(cc1=N)O 2.361002 |
| 127634 CN1N=CC2=C1ON=N2 CN1N=C[C](C1=O)[N][N] Cn1ncc2c1onn2 38.23005 |
| 127635 CN1N=CC=C(C)C1=N CC1=C([NH])N(N=CC1)C Cc1ccnn(c1=N)C 8.665598 |
| 127637 CN1N=CC=C(N)C1=N [NH]C1=C(N)CC=NN1C Nc1ccnn(c1=N)C 8.454195 |
| 127639 CN1N=CC=C(O)C1=N OC1=C([NH])N(N=CC1)C Oc1ccnn(c1=N)C 8.452470 |
| 127653 CN1N=CN(C=O)C1=N CN1[C@@H]([NH])N(C=N1)C=O Cn1ncn(c1=N)C=O 6.577947 |
| 127691 CN1N=NC(=N)N=C1C [NH][C@H]1N=NN(C(=N1)C)C [NH]C1NNN(C(N1)C)C 4.042371 |
| 127694 CN1N=NC(=N)NC1=N CN1[N]N=C(N[C@@H]1[NH])[NH] Cn1nnc(=N)[nH]c1=N 3.354627 |
| 127698 CN1N=NC(=N1)C(N)=N Cn1nnc(n1)C(=N)N Cn1nnc(n1)C(=[NH2])[NH] 2.816914 |
| 127723 CN1N=NC(C)=CC1=N CC1NNN(C(C1)[NH])C CC1=N[N]N(C(=N)C1)C 2.491766 |
| 127733 CN1N=NC(C[NH3+])=C1[O-] NCc1nnn(c1O)C CN1NNC(C1=O)C[NH3] 24.09379 |
| 127741 CN1N=NC(N)=CC1=N CN1NNC(CC1[NH])N CN1[N]N=C(CC1=N)N 9.938273 |
| 127778 CN1N=NC2=C1ON=N2 CN1NNC(C1=O)[N][N] Cn1nnc2c1onn2 48.65940 |
| 127787 CN1N=NC=C(C)C1=N CC1CNNN(C1[NH])C N=C1[C@H](C)C=N[N]N1C 3.499037 |
| 127789 CN1N=NC=C(N)C1=N [NH]C1C(N)CNNN1C CN1[N]N=C[C@H](C1=N)N 2.429336 |
| 127805 CN1N=NN(C=O)C1=N CN1[C@@H]([NH])N(N=N1)C=O Cn1nnn(c1=N)C=O 2.682214 |
| 127839 CN=C1C=C(N)ON=N1 C[N][C][CH]C(=O)N.N#N C[N]C1=N[N]OC(=C1)N 59.58733 |
| 127847 CN=C1C=CNN=C1N CN=c1cc[nH]nc1N C[N]C1=CCNN=C1N 25.67127 |
| 127852 CN=C1C=NN(C)C=N1 C[N]C1=NCN(N=C1)C CN=c1cnn(cn1)C 45.54824 |
| 127856 CN=C1C=NNC(C)=N1 C[N]C1=N[C@H](NN=C1)C CN=c1cn[nH]c(n1)C 9.563304 |
| 127860 CN=C1C=NNC(O)=N1 C[N]C1=N[C@@H](NN=C1)O CN=c1cn[nH]c(n1)O 1.934587 |
| 127862 CN=C1C=NNC=C1N C[N]C1CNNCC1N C[N]C1=C(N)CNN=C1 10.34149 |
| 127877 CN=C1N=CC=NN1C CN1NCCNC1[N]C CN1N=CCN=C1[N]C 25.73100 |
| 127881 CN=C1N=CNN=C1C C[N]C1=NCNN=C1C Cc1n[nH]cnc1=NC 40.91720 |
| 127882 CN=C1N=CNN=C1N C[N]C1=NCNN=C1N CN=c1nc[nH]nc1N 46.65807 |
| 127887 CN=C1N=NNC(N)=N1 CN=c1nn[nH]c(n1)N C[N]C1=N[C@@H](NN=N1)N 30.55915 |
| 127888 CN=C1N=NNC(O)=N1 CN=c1nn[nH]c(n1)O C[N]C1=N[C@@H](NN=N1)O 30.66004 |
| 127893 CN=C1N=NOC(C)=N1 C[N][C][N]C(=O)C.N#N C[N]C1=N[N]OC(=N1)C 63.80185 |
| 127894 CN=C1N=NOC(N)=N1 C[N][C][N]C(=O)N.N#N C[N]C1=N[C@@H](ON=N1)N 52.52818 |
| 127895 CN=C1N=NOC(O)=N1 C[N][C][N]C(=O)O.N#N C[N]C1=N[C@@H](ON=N1)O 53.57786 |
| 127902 CN=C1NC(=N)NN=N1 C[N]C1=N[N]N[C@H](N1)[NH] CN=c1nn[nH]c(=N)[nH]1 31.87147 |
| 127904 CN=C1NC(=N)ON=N1 C[N]C1=N[N]O[C@H](N1)[NH] C[N]C1NNOC(=N)N1 25.12897 |
| 127922 CN=C1NN=C(C)C=C1 C[N]C1=CCC(=NN1)C CN=c1ccc(n[nH]1)C 2.444863 |
| 127923 CN=C1NN=C(C)C=N1 C[N]C1NCC(NN1)C C[N]C1=NCC(=NN1)C 10.93373 |
| 127936 CN=C1NN=CC(C)=N1 C[N]C1NNCC(N1)C C[N]C1=N[C@@H](C=NN1)C 2.751919 |
| 127939 CN=C1NN=CC(O)=C1 C[N]C1=C[C@@H](C=NN1)O CN=c1cc(O)cn[nH]1 11.50914 |
| 127941 CN=C1NN=CC=C1N C[N]C1=C(N)CC=NN1 CN=c1c(N)ccn[nH]1 3.032810 |
| 127942 CN=C1NN=CC=C1O C[N]C1=C(O)CC=NN1 CN=c1c(O)ccn[nH]1 2.320310 |
| 127958 CN=C1NN=NC=C1N CN=c1c(N)cnn[nH]1 CN=C1N[N]N=C[C@@H]1N 3.073403 |
| 128142 CNC1=C(N=NO1)C#C [N][N][C](C(=O)NC)C#C CNc1onnc1C#C 55.64033 |
| 128143 CNC1=C(N=NO1)C#N [N][N][C](C(=O)NC)C#N CNc1onnc1C#N 55.95214 |
| 128147 CNC1=C(NC)N=NO1 CNC(=O)[C]([N][N])NC CNc1onnc1NC 57.40951 |
| 128171 CNC1=C(OC)ON=N1 CN[C](C(=O)OC)[N][N] CNc1nnoc1OC 54.82749 |
| 128180 CNC1=CC(=N)C=NN1 CN[C@H]1NN=CC(=C1)[NH] CNc1cc(=N)cn[nH]1 28.23372 |
| 128183 CNC1=CC(=N)N=NO1 [NH][C][CH]C(=O)NC.N#N CNC1=CC(=N[N]O1)[NH] 59.30834 |
| 128184 CNC1=CC(=N)NN=C1 CN[C@@H]1C=C([NH])NN=C1 CNc1cc(=N)[nH]nc1 2.571387 |
| 128185 CNC1=CC(=N)NN=N1 CNC1NNNC(C1)[NH] CNC1=N[N]NC(=N)C1 27.73656 |
| 128195 CNC1=CC(=O)N=NO1 [O][C][CH]C(=O)NC.N#N CNc1cc(=O)nno1 60.74383 |
| 128212 CNC1=CC=NNC1=N CNC1=C([NH])NN=CC1 CNc1ccn[nH]c1=N 27.12345 |
| 128225 CNC1=CN=NNC1=N CNC1CNNNC1[NH] CN[C@H]1C=N[N]NC1=N 28.69978 |
| 128235 CNC1=CNN=CC1=N CNC1CNNCC1[NH] CNC1=C([NH])C=NNC1 2.717101 |
| 128251 CNC1=NC(=N)N=NN1 CNC1=N[C@@H](N=NN1)[NH] CN[C@@H]1NN=NC(=N1)[NH] 49.29885 |
| 128252 CNC1=NC(=N)N=NO1 [NH][C][N]C(=O)NC.N#N CN[C@@H]1ON=NC(=N1)[NH] 58.85918 |
| 128260 CNC1=NC(=O)N=NO1 CNC(=O)N=C=O.N#N CNc1nc(=O)nno1 62.74722 |
| 128283 CNC1=NN(C)C(=N)O1 CNC1=NN([C@@H](O1)[NH])C CNc1nn(c(=N)o1)C 10.79076 |
| 128307 CNC1=NNC(=N)C=N1 CNC1=NN[C@@H](C=N1)[NH] CNc1ncc(=N)[nH]n1 42.34306 |
| 128336 CNC1=NNC=NC1=N CNC1=NNCN=C1[NH] CNc1n[nH]cnc1=N 28.46774 |
| 128349 CNC1=NOC(=N)N1C CN1[C@@H]([NH])ON=C1NC Cn1c(NC)noc1=N 35.82488 |
| 128405 C[NH2+]CC1=C([O-])C=NN1 CNCc1c(O)cn[nH]1 C[NH2]Cc1c([O])cn[nH]1 9.546618 |
| 128406 C[NH2+]CC1=C([O-])C=NO1 CNCc1oncc1O C[NH2]Cc1oncc1[O] 7.973212 |
| 128407 C[NH2+]CC1=C([O-])N=NO1 C=C1ON=NC1=O.CN C[NH2]C[C]1ON=NC1=O 25.30073 |
| 128408 C[NH2+]CC1=C([O-])ON=C1 CNCc1cnoc1O C[NH2]C[C]1C=NOC1=O 8.357668 |
| 128409 C[NH2+]CC1=C([O-])ON=N1 CNCc1nnoc1O C[NH2]Cc1n[nH]oc1=O 23.45069 |
| 128421 C[NH2+]CC1=NNC=C1[O-] CNCc1n[nH]cc1O C[NH2]Cc1n[nH]cc1[O] 7.899589 |
| 128423 CNCC1=NOC(=N)O1 CNCC1=NO[C@@H](O1)[NH] CNCc1noc(=N)o1 26.95528 |
| 128427 C[NH2+]CC1=NOC([O-])=C1 CNCc1cc(=O)o[nH]1 C[NH2]CC1=NOC(=O)[CH]1 10.99068 |
| 128428 C[NH2+]CC1=NOC=C1[O-] CNCc1nocc1O C[NH2]Cc1nocc1[O] 8.408277 |
| 128430 C[NH2+]CC1=NON=C1[O-] CNCc1nonc1O C[NH2]Cc1no[nH]c1=O 8.446100 |
| 128499 COC1=C(C=O)N=NO1 COC(=O)[C](C=O)[N][N] COc1onnc1C=O 39.76219 |
| 128500 COC1=C(C[NH3+])N=N[N-]1 COc1nn[nH]c1CN COc1nn[nH]c1C[NH3] 30.98571 |
| 128528 COC1=C(N=NO1)C#C COC(=O)[C](C#C)[N][N] COc1onnc1C#C 39.97262 |
| 128529 COC1=C(N=NO1)C#N COC(=O)[C](C#N)[N][N] COc1onnc1C#N 40.15911 |
| 128555 COC1=CC(=N)C=NN1 CO[C@@H]1NN=CC(=C1)[NH] COc1cc(=N)cn[nH]1 1.727584 |
| 128558 COC1=CC(=N)N=NO1 [NH][C][CH]C(=O)OC.N#N COC1=CC(=N[N]O1)[NH] 41.76566 |
| 128559 COC1=CC(=N)NN=C1 CO[C@@H]1C=C([NH])NN=C1 COc1cc(=N)[nH]nc1 28.39933 |
| 128568 COC1=CC(=O)N=NO1 [O][C][CH]C(=O)OC.N#N COc1cc(=O)nno1 38.25685 |
| 128583 COC1=CC=NNC1=N COC1=C([NH])NN=CC1 COc1ccn[nH]c1=N 2.589792 |
| 128596 COC1=CN=NNC1=N COC1CNNNC1[NH] CO[C@H]1C=N[N]NC1=N 2.982371 |
| 128605 COC1=CNN=CC1=N COC1CNNCC1[NH] COC1=C([NH])C=NNC1 2.319144 |
| 128616 COC1=NC(=N)C=NN1 CO[C@@H]1NN=CC(=N1)[NH] COc1nc(=N)cn[nH]1 2.096558 |
| 128618 COC1=NC(=N)N=NN1 COC1=N[C@H](N=NN1)[NH] CO[C@@H]1NN=NC(=N1)[NH] 3.242269 |
| 128619 COC1=NC(=N)N=NO1 [NH][C][N]C(=O)OC.N#N CO[C@@H]1ON=NC(=N1)[NH] 59.71946 |
| 128620 COC1=NC(=N)NN=C1 COC1CNNC(N1)[NH] CO[C@@H]1C=NNC(=N1)[NH] 2.447256 |
| 128627 COC1=NC(=O)N=NO1 COC(=O)N=C=O.N#N COc1nc(=O)nno1 60.04372 |
| 128634 COC1=NC(C[NH3+])=N[N-]1 NCc1nnc([nH]1)OC [NH3]Cc1nnc([nH]1)OC 8.192138 |
| 128647 COC1=NN(C)C(=N)N1 COC1=NN([C@@H](N1)[NH])C COc1nn(c(=N)[nH]1)C 9.861506 |
| 128648 COC1=NN(C)C(=N)O1 COC1=NN([C@H](O1)[NH])C COc1nn(c(=N)o1)C 9.793191 |
| 128672 COC1=NNC(=N)C=C1 COC1=NNC(=CC1)[NH] COc1ccc(=N)[nH]n1 2.210702 |
| 128674 COC1=NNC(=N)N1C CN1[C@@H]([NH])NN=C1OC Cn1c(OC)n[nH]c1=N 2.950061 |
| 128695 COC1=NNC=NC1=N COC1=NNCN=C1[NH] COc1n[nH]cnc1=N 28.91836 |
| 128706 COC1=NOC(=N)N1C CN1[C@@H]([NH])ON=C1OC Cn1c(OC)noc1=N 30.75215 |
| 128822 COCC1=NOC(=N)O1 COCC1=NO[C@@H](O1)[NH] COCc1noc(=N)o1 28.49498 |
| 128933 N#CCNC1=CN=NO1 [N][N][CH]C(=O)NCC#N N#CCNc1cnno1 57.13723 |
| 128948 N#CCOC1=CN=NO1 [N][N][CH]C(=O)OCC#N N#CCOc1cnno1 44.17276 |
| 129032 N=C1C=CC=NN1C=O O=CN1N=CCC=C1[NH] O=Cn1ncccc1=N 7.562621 |
| 129035 N=C1C=CN(C=O)N=C1 O=CN1CC=C(C=N1)[NH] O=Cn1ccc(=N)cn1 38.62892 |
| 129037 N=C1C=CN=NN1C=O [NH]C1CCNNN1C=O C1C=N[N]N(C1=N)C=O 7.583367 |
| 129040 N=C1C=CNN=C1C#C C#CC1=NNCC=C1[NH] N=c1cc[nH]nc1C#C 43.96889 |
| 129041 N=C1C=CNN=C1C#N N#CC1=NNCC=C1[NH] N=c1cc[nH]nc1C#N 10.02088 |
| 129042 N=C1C=CNN=C1C=O O=CC1=NNCC=C1[NH] N=c1cc[nH]nc1C=O 1.818704 |
| 129059 N=C1C=NN(C=O)C=N1 [NH]C1=NCN(N=C1)C=O N=c1cnn(cn1)C=O 5.951212 |
| 129067 N=C1C=NNC(=N1)C#C [NH]C1=N[C@@H](NN=C1)C#C N=c1cn[nH]c(n1)C#C 27.47034 |
| 129071 N=C1C=NNC=C1C#C C#CC1CNNCC1[NH] C#CC1=C([NH])C=NNC1 39.38883 |
| 129100 N=C1C=NON=NC1=O [NH]c1c[nH]oc1=O.N#N N=c1cnonnc1=O 57.55459 |
| 129106 N=C1CC2=C(N1)ON=N2 [N][N][C]1C[C](NC1=O)[NH] N=C1Cc2c(N1)onn2 57.01277 |
| 129114 N=C1CC2=C(ON=N2)O1 [N][N][C]1C[C](OC1=O)[NH] N=C1Cc2c(O1)onn2 48.35909 |
| 129126 N=C1N=CN(C=O)N=N1 O=CN1C=N[C@H](N=N1)[NH] O=CN1CNC(NN1)[NH] 5.986563 |
| 129130 N=C1N=CNN=C1C#C C#CC1=NNCN=C1[NH] N=c1nc[nH]nc1C#C 27.87893 |
| 129136 N=C1N=CON=NC1=N [NH]c1ocnc1[NH].N#N [NH]C1=N[N]OC=NC1=N 62.21660 |
| 129137 N=C1N=CON=NC1=O O=C1O[CH]N=C1[NH].N#N N=C1[N][CH]ON=NC1=O 57.55294 |
| 129138 N=C1N=NN(C=O)N=N1 O=CN1N=N[C@H](N=N1)[NH] O=CN1NNC(NN1)[NH] 3.863346 |
| 129140 N=C1N=NNC(=N1)C#C [NH][C@H]1N=C(NN=N1)C#C [NH]C1=N[C@@H](NN=N1)C#C 30.62370 |
| 129145 N=C1N=NOC(=N1)C#C [NH][C][N]C(=O)C#C.N#N [NH]C1=N[C@@H](ON=N1)C#C 58.62798 |
| 129146 N=C1N=NOC(=N1)C#N [NH][C][N]C(=O)C#N.N#N [NH]C1=N[C@@H](ON=N1)C#N 59.22766 |
| 129147 N=C1N=NOC(C=O)=N1 [NH][C][N]C(=O)C=O.N#N [NH]C1=N[C@@H](ON=N1)C=O 61.84747 |
| 129149 N=C1N=NOC=C1C#N [NH][C][C](C#N)C=O.N#N N#CC1=CO[N]N=C1[NH] 43.42429 |
| 129150 N=C1N=NOC=C1C=O [NH][C][C](C=O)C=O.N#N O=CC1=CO[N]N=C1[NH] 44.08286 |
| 129151 N=C1N=NOC=CC1=O O=C1C=CO[C]1[NH].N#N O=c1cconnc1=N 57.65546 |
| 129156 N=C1N=NON=CC1=O [O]N=CC(=O)C(=N)N=[N] O=C1C=NO[N]N=C1[NH] 50.70717 |
| 129157 N=C1N=NON=NC1=N [NH]c1onnc1[NH].N#N [NH]C1=N[N]ON=NC1=N 63.88450 |
| 129160 N=C1NC(=NO1)C1CC1 [NH][C@@H]1ON=C(N1)C1CC1 N=c1onc([nH]1)C1CC1 6.223166 |
| 129161 N=C1NC(=NO1)C1CN1 [NH][C@@H]1ON=C(N1)[C@H]1CN1 C1N[C@H]1c1noc(=N)[nH]1 8.996302 |
| 129162 N=C1NC(=NO1)C1CO1 [NH][C@H]1ON=C(N1)[C@H]1CO1 C1O[C@H]1c1noc(=N)[nH]1 24.92861 |
| 129163 N=C1NC(CC#C)=NO1 [NH][C@H]1NC(=NO1)CC#C C(c1noc(=N)[nH]1)C#C 24.63349 |
| 129164 N=C1NC(CC#N)=NO1 [NH][C@@H]1NC(=NO1)CC#N C(c1noc(=N)[nH]1)C#N 5.824258 |
| 129165 N=C1NC(CC=O)=NO1 [NH][C@H]1NC(=NO1)CC=O C(c1noc(=N)[nH]1)C=O 5.976086 |
| 129166 N=C1NC(NC=O)=NO1 [NH][C@H]1NC(=NO1)NC=O N=c1onc([nH]1)NC=O 7.717420 |
| 129167 N=C1NC(OC=O)=NO1 [NH][C@@H]1NC(=NO1)OC=O N=c1onc([nH]1)OC=O 59.60344 |
| 129168 N=C1NC2=C(N1)C=NO2 [NH][C@@H]1Nc2c(N1)cno2 N=c1[nH]c2c([nH]1)cno2 54.11392 |
| 129169 N=C1NC2=C(N1)N=NN2 [NH][C@H]1NC2=N[N]N[C@H]2N1 N=C1NC2=N[N]N[C@H]2N1 58.56977 |
| 129170 N=C1NC2=C(N1)N=NO2 [N][N][C]1N[C](NC1=O)[NH] N=C1NC2=N[N]O[C@H]2N1 56.68666 |
| 129171 N=C1NC2=C(NN=C2)O1 [NH][C@@H]1Nc2c(O1)[nH]nc2 N=c1[nH]c2c(o1)[nH]nc2 49.35185 |
| 129172 N=C1NC2=C(O1)C=NN2 [NH][C@@H]1Oc2c(N1)[nH]nc2 N=c1oc2c([nH]1)[nH]nc2 43.95484 |
| 129173 N=C1NC2=C(O1)C=NO2 [NH][C@@H]1Oc2c(N1)onc2 N=c1oc2c([nH]1)onc2 54.70162 |
| 129174 N=C1NC2=C(O1)N=NN2 [NH][C@@H]1N[C@H]2C(=N[N]N2)O1 N=C1N[C@@H]2C(=N[N]N2)O1 42.55771 |
| 129175 N=C1NC2=C(O1)N=NO2 [N][N][C]1O[C](NC1=O)[NH] N=C1N[C@@H]2C(=N[N]O2)O1 57.58890 |
| 129176 N=C1NC2=C(ON=C2)O1 [NH][C@@H]1Nc2c(O1)onc2 N=c1oc2c([nH]1)cno2 47.33484 |
| 129177 N=C1NC2=C(ON=N2)O1 [N][N][C]1N[C](OC1=O)[NH] N=C1NC2=N[N]O[C@H]2O1 60.55884 |
| 129178 N=C1NC=NN1CC#C [NH][C@H]1NC=NN1CC#C C(n1nc[nH]c1=N)C#C 2.172799 |
| 129179 N=C1NC=NN1CC#N [NH][C@H]1NC=NN1CC#N C(n1nc[nH]c1=N)C#N 2.110487 |
| 129182 N=C1NCC2=C1N=NO2 [N][N]C1=C([NH])NCC1=O C1NC(=N)c2c1onn2 59.44519 |
| 129191 N=C1NN=C(N1)OC=O [NH][C@H]1NC(=NN1)OC=O N=c1[nH]c(n[nH]1)OC=O 1.956286 |
| 129194 N=C1NN=C(NC=O)O1 [NH][C@@H]1NN=C(O1)NC=O N=c1oc(n[nH]1)NC=O 5.758774 |
| 129201 N=C1NN=CC(=N1)C#N [NH]C1NC(CNN1)C#N [NH]C1=N[C@@H](C=NN1)C#N 2.599493 |
| 129205 N=C1NN=CC(C=O)=N1 [NH]C1NC(CNN1)C=O [NH]C1=N[C@@H](C=NN1)C=O 2.692207 |
| 129206 N=C1NN=CC=C1C#C C#CC1=C([NH])NN=CC1 N=c1c(ccn[nH]1)C#C 2.471990 |
| 129213 N=C1NN=CN1CC#N [NH][C@@H]1NN=CN1CC#N C(n1cn[nH]c1=N)C#N 3.311331 |
| 129237 N=C1NN=NN1C1CC1 [NH][C@@H]1NN=NN1C1CC1 N=c1[nH]nnn1C1CC1 8.398198 |
| 129238 N=C1NN=NN1CC#C [NH][C@H]1NN=NN1CC#C C(n1nn[nH]c1=N)C#C 2.289514 |
| 129239 N=C1NN=NN1CC#N [NH][C@H]1NN=NN1CC#N C(n1nn[nH]c1=N)C#N 2.157684 |
| 129240 N=C1NN=NN1CC=O [NH][C@@H]1NN=NN1CC=O C(n1nn[nH]c1=N)C=O 9.401567 |
| 129241 N=C1OC2=C(O1)C=NN2 [NH][C@@H]1Oc2c(O1)cn[nH]2 N=c1oc2c(o1)cn[nH]2 44.36231 |
| 129242 N=C1OC2=C(O1)C=NO2 [NH][C@@H]1Oc2c(O1)cno2 N=c1oc2c(o1)cno2 56.71827 |
| 129243 N=C1OC2=C(O1)N=NO2 [N][N][C]1O[C](OC1=O)[NH] N=C1OC2=N[N]O[C@@H]2O1 58.58676 |
| 129244 N=C1OC=NN1C1CC1 [NH][C@H]1OC=NN1C1CC1 N=c1ocnn1C1CC1 4.607929 |
| 129245 N=C1OC=NN1CC#C [NH][C@H]1OC=NN1CC#C C(n1ncoc1=N)C#C 2.208157 |
| 129246 N=C1OC=NN1CC#N [NH][C@H]1OC=NN1CC#N C(n1ncoc1=N)C#N 2.264014 |
| 129247 N=C1OC=NN1CC=O [NH][C@@H]1OC=NN1CC=O C(n1ncoc1=N)C=O 3.050727 |
| 129250 N=C1OCC2=C1N=NO2 [N][N]C1=C([NH])OCC1=O C1OC(=N)c2c1onn2 47.00955 |
| 129264 N=C1ON=C(CC#C)O1 [NH][C@@H]1OC(=NO1)CC#C C(c1noc(=N)o1)C#C 24.78052 |
| 129265 N=C1ON=C(CC#N)O1 [NH][C@H]1OC(=NO1)CC#N C(c1noc(=N)o1)C#N 24.06981 |
| 129266 N=C1ON=C(CC=O)O1 [NH][C@H]1OC(=NO1)CC=O C(c1noc(=N)o1)C=O 23.70191 |
| 129269 N=C1ON=C(NC=O)O1 [NH][C@@H]1OC(=NO1)NC=O N=c1oc(no1)NC=O 26.08377 |
| 129270 N=C1ON=C(O1)C1CC1 [NH][C@@H]1ON=C(O1)C1CC1 N=c1onc(o1)C1CC1 24.93444 |
| 129271 N=C1ON=C(O1)C1CN1 [NH][C@H]1ON=C(O1)[C@H]1CN1 C1N[C@H]1c1noc(=N)o1 54.66582 |
| 129272 N=C1ON=C(O1)C1CO1 [NH][C@@H]1ON=C(O1)[C@H]1CO1 C1O[C@H]1c1noc(=N)o1 25.75200 |
| 129273 N=C1ON=C(O1)N1CC1 [NH][C@@H]1ON=C(O1)N1CC1 N=c1onc(o1)N1CC1 28.61476 |
| 129274 N=C1ON=C(OC=O)O1 [NH][C@@H]1OC(=NO1)OC=O N=c1oc(no1)OC=O 65.35472 |
| 129276 N=C1ON=C2C=CCN12 [NH][C@H]1ON=C2N1CC=C2 N=c1onc2n1CC=C2 6.456206 |
| 129277 N=C1ON=C2CC=CN12 [NH][C@H]1ON=C2N1C=CC2 C1C=Cn2c1noc2=N 20.19222 |
| 129278 N=C1ON=C2CCCN12 [NH][C@H]1ON=C2N1CCC2 N=c1onc2n1CCC2 6.451857 |
| 129279 N=C1ON=C2NCCN12 [NH][C@H]1ON=C2N1CCN2 C1CNc2n1c(=N)on2 7.108075 |
| 129280 N=C1ON=C2OCCN12 [NH][C@@H]1ON=C2N1CCO2 C1COc2n1c(=N)on2 7.313378 |
| 129299 N=C1ON=CN1C1CC1 [NH][C@H]1ON=CN1C1CC1 N=c1oncn1C1CC1 7.173797 |
| 129300 N=C1ON=CN1CC#C [NH][C@@H]1ON=CN1CC#C C(n1cnoc1=N)C#C 7.604300 |
| 129301 N=C1ON=CN1CC#N [NH][C@@H]1ON=CN1CC#N C(n1cnoc1=N)C#N 5.683951 |
| 129302 N=C1ON=CN1CC=O [NH][C@@H]1ON=CN1CC=O C(n1cnoc1=N)C=O 5.896071 |
| 129317 N=C1ON=NC(=O)N=C1 [NH]c1c[nH]c(=O)o1.N#N O=c1nnoc(=N)cn1 62.63552 |
| 129327 N=C1ON=NN1C1CC1 [NH][C@@H]1ON=NN1C1CC1 N=c1onnn1C1CC1 54.68057 |
| 129328 N=C1ON=NN1CC#C [NH][C@H]1ON=NN1CC#C C(n1nnoc1=N)C#C 52.56938 |
| 129329 N=C1ON=NN1CC#N [NH][C@H]1ON=NN1CC#N C(n1nnoc1=N)C#N 52.81229 |
| 129330 N=C1ON=NN1CC=O [NH][C@H]1ON=NN1CC=O C(n1nnoc1=N)C=O 53.41666 |
| 129338 N=CNC1=NOC(=N)O1 [NH][C@H]1OC(=NO1)NC=N N=CNc1noc(=N)o1 26.09267 |
| 129346 N=COC1=NNC(=N)N1 [NH][CH]OC1=NN[C@@H](N1)[NH] N=COc1n[nH]c(=N)[nH]1 11.04863 |
| 129348 N=COC1=NOC(=N)O1 [NH][CH]OC1=NO[C@@H](O1)[NH] N=COc1noc(=N)o1 26.23536 |
| 129368 NC(=N)C1=C(N)C=NO1 NC(=N)c1oncc1N [NH]C(=[NH2])c1oncc1N 29.65618 |
| 129369 NC(=N)C1=C(N)N=NO1 NC(=N)c1onnc1N [NH]C(=[NH2])c1onnc1N 9.347125 |
| 129370 NC(=N)C1=C(N)NN=N1 NC(=N)c1nn[nH]c1N [NH]C(=[NH2])c1nn[nH]c1N 9.320925 |
| 129371 NC(=N)C1=C(N)ON=N1 NC(=N)c1nnoc1N [NH]C(=[NH2])c1nnoc1N 26.72830 |
| 129375 NC(=N)C1=CC(N)=NO1 Nc1noc(c1)C(=N)N Nc1noc(c1)C(=[NH2])[NH] 14.66782 |
| 129376 NC(=N)C1=CC(O)=NO1 NC(=N)c1cc(no1)O [NH]C(=[NH2])c1cc(no1)O 44.38955 |
| 129377 NC(=N)C1=CN=CN=N1 NC(=N)c1cncnn1 [NH]C(=[NH2])c1cncnn1 2.243792 |
| 129378 NC(=N)C1=CN=NC=N1 NC(=N)c1cnncn1 [NH]C(=[NH2])c1cnncn1 2.132638 |
| 129379 NC(=N)C1=CN=NN=N1 NC(=N)c1cnnnn1 [NH]C(=[NH2])c1cnnnn1 28.87333 |
| 129380 NC(=N)C1=CON=C1N NC(=N)c1conc1N [NH]C(=[NH2])c1conc1N 5.109836 |
| 129381 NC(=N)C1=CON=C1O NC(=N)c1conc1O [NH]C(=[NH2])c1conc1O 5.442792 |
| 129382 NC(=N)C1=NC(N)=NO1 Nc1noc(n1)C(=N)N Nc1noc(n1)C(=[NH2])[NH] 28.10408 |
| 129384 NC(=N)C1=NC(O)=NO1 NC(=N)c1nc(no1)O [NH]C(=[NH2])c1nc(no1)O 42.81152 |
| 129385 NC(=N)C1=NC=CN=N1 NC(=N)c1nccnn1 [NH]C(=[NH2])c1nccnn1 2.337210 |
| 129386 NC(=N)C1=NC=NN=N1 NC(=N)c1ncnnn1 [NH]C(=[NH2])c1ncnnn1 2.426990 |
| 129388 NC(=N)C1=NNC(N)=N1 NC(=N)c1n[nH]c(n1)N [NH]C(=[NH2])c1n[nH]c(n1)N 25.17709 |
| 129389 NC(=N)C1=NNC(O)=N1 NC(=N)c1n[nH]c(n1)O [NH]C(=[NH2])c1n[nH]c(n1)O 28.32459 |
| 129390 NC(=N)C1=NNC=C1N NC(=N)c1n[nH]cc1N [NH]C(=[NH2])c1n[nH]cc1N 47.12930 |
| 129391 NC(=N)C1=NNN=C1N NC(=N)c1n[nH]nc1N [NH]C(=[NH2])c1n[nH]nc1N 25.94855 |
| 129392 NC(=N)C1=NNN=C1O NC(=N)c1n[nH]nc1O [NH]C(=[NH2])c1n[nH]nc1O 24.01651 |
| 129394 NC(=N)C1=NOC(=N)O1 [NH][C@H]1ON=C(O1)C(=N)N N=c1onc(o1)C(=[NH2])[NH] 42.62932 |
| 129395 NC(=N)C1=NOC(=O)O1 NC(=N)c1noc(=O)o1 [NH]C(=[NH2])c1noc(=O)o1 27.41805 |
| 129396 NC(=N)C1=NOC(N)=C1 Nc1onc(c1)C(=N)N Nc1onc(c1)C(=[NH2])[NH] 9.992499 |
| 129397 NC(=N)C1=NOC(N)=N1 Nc1onc(n1)C(=N)N Nc1onc(n1)C(=[NH2])[NH] 9.321925 |
| 129398 NC(=N)C1=NOC=C1N NC(=N)c1nocc1N [NH]C(=[NH2])c1nocc1N 4.486980 |
| 129399 NC(=N)C1=NON=C1N NC(=N)c1nonc1N [NH]C(=[NH2])c1nonc1N 9.433011 |
| 129400 NC(=[NH2+])CC1=N[N-]N=N1 NC(=N)Cc1nnn[nH]1 NC(=[NH2])Cc1nnn[nH]1 39.25374 |
| 129402 NC(=N)N1C=NNC1=O NC(=N)n1cn[nH]c1=O [NH]C(=[NH2])n1cn[nH]c1=O 10.34168 |
| 129403 NC(=N)N1C=NOC1=O NC(=N)n1cnoc1=O [NH]C(=[NH2])n1cnoc1=O 8.171737 |
| 129404 NC(=N)N1N=CNC1=O NC(=N)n1nc[nH]c1=O [NH]C(=[NH2])n1nc[nH]c1=O 10.41630 |
| 129405 NC(=N)N1N=COC1=O NC(=N)n1ncoc1=O [NH]C(=[NH2])n1ncoc1=O 3.021330 |
| 129407 NC(=N)N1N=NNC1=O NC(=N)n1nn[nH]c1=O [NH]C(=[NH2])n1nn[nH]c1=O 10.34189 |
| 129408 NC(=N)N1N=NOC1=N NC(=N)N1N=NO[C@@H]1[NH] [NH]C(=[NH2])n1nnoc1=N 26.81341 |
| 129409 NC(=N)N1N=NOC1=O NC(=N)n1nnoc1=O [NH]C(=[NH2])n1nnoc1=O 28.06079 |
| 129411 NC(=N)NC1=CN=NO1 [N][N][CH]C(=O)NC(=N)N [NH]C(=[NH2])Nc1cnno1 61.60386 |
| 129413 NC(=N)NC1=NC=NO1 NC(=N)Nc1ncno1 [NH]C(=[NH2])Nc1ncno1 55.89556 |
| 129414 NC(=N)NC1=NNN=N1 NC(=N)Nc1n[nH]nn1 [NH]C(=[NH2])Nc1n[nH]nn1 22.16103 |
| 129415 NC(=N)NC1=NOC=N1 NC(=N)Nc1nocn1 [NH]C(=[NH2])Nc1nocn1 42.75928 |
| 129416 NC(=N)NC1=NON=N1 NC(=N)Nc1nonn1 [NH]C(=[NH2])Nc1nonn1 9.158460 |
| 129417 NC(=[NH2+])OC1=CN=N[N-]1 NC(=N)Oc1cnn[nH]1 NC(=[NH2])Oc1c[nH]nn1 9.694232 |
| 129418 NC(=N)OC1=CN=NO1 NC(=N)Oc1cnno1 [NH]C(=[NH2])Oc1cnno1 10.45691 |
| 129419 NC(=[NH2+])OC1=NC=N[N-]1 NC(=N)Oc1ncn[nH]1 NC(=[NH2])Oc1nnc[nH]1 9.667082 |
| 129420 NC(=N)OC1=NC=NO1 NC(=N)Oc1ncno1 [NH]C(=[NH2])Oc1ncno1 25.94651 |
| 129421 NC(=N)OC1=NNC=N1 NC(=N)Oc1n[nH]cn1 [NH]C(=[NH2])Oc1n[nH]cn1 12.17203 |
| 129422 NC(=N)OC1=NNN=N1 NC(=N)Oc1n[nH]nn1 [NH]C(=[NH2])Oc1n[nH]nn1 38.92804 |
| 129423 NC(=N)OC1=NOC=N1 NC(=N)Oc1nocn1 [NH]C(=[NH2])Oc1nocn1 58.69440 |
| 129424 NC(=N)OC1=NON=N1 NC(=N)Oc1nonn1 [NH]C(=[NH2])Oc1nonn1 61.59721 |
| 129453 NC(=O)C1=NOC(=N)O1 [NH][C@H]1ON=C(O1)C(=O)N NC(=O)c1noc(=N)o1 55.86683 |
| 129492 NC(=O)N1C=NNC1=N [NH][C@H]1NN=CN1C(=O)N NC(=O)n1cn[nH]c1=N 42.54711 |
| 129494 NC(=O)N1C=NOC1=N NC(=O)N1C=NO[C@H]1[NH] NC(=O)n1cnoc1=N 10.72400 |
| 129501 NC(=O)N1N=CNC1=N [NH][C@@H]1NC=NN1C(=O)N NC(=O)n1nc[nH]c1=N 9.852231 |
| 129503 NC(=O)N1N=COC1=N NC(=O)N1N=CO[C@H]1[NH] NC(=O)n1ncoc1=N 51.42940 |
| 129508 NC(=O)N1N=NNC1=N [NH][C@@H]1NN=NN1C(=O)N NC(=O)n1nn[nH]c1=N 14.19480 |
| 129510 NC(=O)N1N=NOC1=N NC(=O)N1N=NO[C@@H]1[NH] NC(=O)n1nnoc1=N 27.45720 |
| 129577 NC(N)=[NH+]C1=CC=N[N-]1 NC(=N)Nc1ccn[nH]1 NC(=[NH2])Nc1cc[nH]n1 5.711331 |
| 129583 [NH3+]C1(CC1)C1=CN=N[N-]1 NC1(CC1)c1cnn[nH]1 [NH3]C1(CC1)c1nn[nH]c1 9.890992 |
| 129585 [NH3+]C1(CC1)C1=N[N-]N=N1 NC1(CC1)c1nnn[nH]1 [NH3]C1(CC1)c1nnn[nH]1 23.69302 |
| 129654 NC1=C(N)C(=O)N=NO1 [O][C][C](C(=O)N)N.N#N Nc1c(=O)nnoc1N 52.28694 |
| 129736 NC1=C(O)ON=NC1=N N[C](C(=O)O)C(=N)[N][N] NC1=C(O)O[N]N=C1[NH] 30.71331 |
| 129847 NC1=CC(O)=NNC1=N OC1=NNC(=C(C1)N)[NH] Nc1cc(O)n[nH]c1=N 2.712126 |
| 129860 NC1=CC2=C(N1)ON=N2 [N][N]C1=C[C](NC1=O)N Nc1cc2c([nH]1)onn2 57.47388 |
| 129868 NC1=CC2=C(ON=N2)O1 [N][N]C1=C[C](OC1=O)N Nc1cc2c(o1)onn2 49.63876 |
| 129915 NC1=CNC2=C1N=NO2 [N][N]C1=C(N)[CH]NC1=O Nc1c[nH]c2c1nno2 58.88289 |
| 129940 NC1=COC2=C1N=NO2 [N][N]C1=C(N)[CH]OC1=O Nc1coc2c1nno2 44.69787 |
| 129997 NC1=NC2=C(C1)N=NO2 [N][N][C]1CC(=NC1=O)N NC1=Nc2c(C1)nno2 56.07969 |
| 129999 NC1=NC2=C(C1)ON=N2 [N][N][C]1N=C(CC1=O)N NC1=Nc2c(C1)onn2 55.31578 |
| 130007 NC1=NC2=C(O1)N=NO2 [N][N][C]1OC(=NC1=O)N Nc1oc2c(n1)onn2 56.89966 |
| 130009 NC1=NC2=C(ON=N2)O1 [N][N][C]1N=C(OC1=O)N Nc1nc2c(o1)onn2 59.61700 |
| 130036 NC1=NCC2=C1N=NO2 [N][N][C]1C(=NCC1=O)N NC1=NCc2c1nno2 59.57321 |
| 130038 NC1=NCC2=C1ON=N2 [N][N][C]1CN=C(C1=O)N NC1=NCc2c1onn2 64.84758 |
| 130048 NC1=NN(C=O)C(=N)N1 [NH][C@H]1NC(=NN1C=O)N Nc1nn(c(=N)[nH]1)C=O 10.40011 |
| 130049 NC1=NN(C=O)C(=N)O1 [NH][C@H]1OC(=NN1C=O)N Nc1nn(c(=N)o1)C=O 2.471755 |
| 130120 NC1=CC(N)=NNC1=N NC1=NNC(=C(C1)N)[NH] Nc1cc(N)n[nH]c1=N 30.48620 |
| 130121 NC1=NC(N)=[NH+][N-]C1=N N[C@@H]1NN=C(C(=N1)N)[NH] N=C1[N]NC(=N[C@@H]1N)N 33.14205 |
| 130122 NC1=NNC(=N)C(O)=C1 NC1=NNC(=C(C1)O)[NH] Nc1cc(O)c(=N)[nH]n1 34.83087 |
| 130124 NC1=NNC(=N)N1C=O O=CN1[C@@H]([NH])NN=C1N Nc1n[nH]c(=N)n1C=O 39.89496 |
| 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 |
| 131289 OC1=NN(C=O)C(=N)O1 [NH][C@@H]1OC(=NN1C=O)O Oc1nn(c(=N)o1)C=O 48.25873 |
| 131344 OC1=NNC(=N)NC1=N [NH][C@@H]1N[N]C(=C(N1)[NH])O Oc1n[nH]c(=N)[nH]c1=N 43.73290 |
| 131514 OC1CCC2=C1N=NO2 [N][N][C]1[C@@H](O)CCC1=O O[C@H]1CCc2c1nno2 41.62044 |
| 131542 OC1CNC2=C1N=NO2 [N][N][C]1[C@@H](O)CNC1=O O[C@H]1CNc2c1nno2 58.05034 |
| 131555 OC1COC2=C1N=NO2 [N][N][C]1[C@@H](O)COC1=O O[C@H]1COc2c1nno2 45.60405 |
| 131650 OCC1=CC(=N)NN=C1 [NH]C1=C[C@@H](C=NN1)CO OCc1cc(=N)[nH]nc1 11.70488 |
| 131659 OCC1=CC(=O)N=NO1 [O][C][CH]C(=O)CO.N#N OCc1cc(=O)nno1 56.88563 |
| 131694 OCC1=CON=NC1=O OC[C](C=O)[C][O].N#N OCc1connc1=O 40.65230 |
| 131696 OCC1=NC(=N)N=NO1 [NH][C][N]C(=O)CO.N#N [NH]C1=N[C@H](CO)ON=N1 63.43966 |
| 131697 OCC1=NC(=N)NN=C1 [NH]C1NC(CO)CNN1 [NH]C1=N[C@@H](C=NN1)CO 11.83087 |
| 131705 OCC1=NC(=O)N=NO1 OCC(=O)N=C=O.N#N OCc1nc(=O)nno1 66.63371 |
| 131728 OCC1=NNC(=N)C=C1 [NH]C1=CCC(=NN1)CO OCc1ccc(=N)[nH]n1 50.76613 |
| 131730 OCC1=NNC(=N)N=C1 OCC1CNC(NN1)[NH] [NH]C1=NCC(=NN1)CO 11.27374 |
| 131796 OCCC1=NOC(=N)O1 [NH][C@@H]1OC(=NO1)CCO OCCc1noc(=N)o1 25.24090 |
| 131830 OCCN1C=NOC1=N [NH][C@@H]1ON=CN1CCO OCCn1cnoc1=N 5.782667 |
| 131836 OCCN1N=COC1=N [NH][C@H]1OC=NN1CCO OCCn1ncoc1=N 5.046301 |
| 131840 OCCN1N=NNC1=N [NH][C@@H]1NN=NN1CCO OCCn1nn[nH]c1=N 6.014156 |
| 131842 OCCN1N=NOC1=N [NH][C@H]1ON=NN1CCO OCCn1nnoc1=N 54.88089 |
| 131926 N=C1OC=C(O1)N(=O)=O [NH][C@H]1OC=C(O1)N(=O)=O N=c1occ(o1)N(=O)=O 3.223630 |
| 131974 NC1=C(N=NO1)N(=O)=O [N][N][C](N(=O)=O)C(=O)N Nc1onnc1N(=O)=O 60.18318 |
| 132001 N=C1ON=C(O1)N(=O)=O [NH][C@H]1ON=C(O1)N(=O)=O N=c1onc(o1)N(=O)=O 29.78258 |
| 132004 CC1=C(F)C(=N)C=CO1 C[C@@H]1OC=CC(=C1F)[NH] CC1=C(F)C(=CCO1)[NH] 8.929250 |
| 132005 CC1=C(F)C(=N)N=CN1 CC1=C(F)C(=NCN1)[NH] C[C@@H]1NC=NC(=C1F)[NH] 2.466759 |
| 132012 CC1=C(F)OC=CC1=N FC1=C(C)C(=CCO1)[NH] N=c1ccoc(c1C)F 8.785751 |
| 132014 CC1=C(F)OC=NC1=N F[C@@H]1OC=NC(=C1C)[NH] N=c1ncoc(c1C)F 3.041410 |
| 132018 NC1=C(F)C(=N)N=CN1 FC1=C(N)NCN=C1[NH] N[C@@H]1NC=NC(=C1F)[NH] 41.94714 |
| 132023 NC1=C(F)NC=CC1=N NC1=C(F)NCC=C1[NH] NC1=C([NH])C=CN[C@@H]1F 3.229971 |
| 132025 NC1=C(F)NC=NC1=N NC1=C(F)NCN=C1[NH] F[C@H]1NC=NC(=C1N)[NH] 3.039043 |
| 132027 NC1=C(F)OC=CC1=N NC1=C(F)OCC=C1[NH] NC1=C([NH])C=CO[C@@H]1F 3.727830 |
| 132032 OC1=C(F)NC=CC1=N FC1=C(O)C(=CCN1)[NH] N=c1cc[nH]c(c1O)F 1.938391 |
| 132033 FC1=C(F)C(=N)C=CN1 F[C@H]1NC=CC(=C1F)[NH] Fc1c(=N)cc[nH]c1F 1.786509 |
| 132034 FC1=C(F)C(=N)C=CO1 F[C@@H]1OC=CC(=C1F)[NH] Fc1c(=N)ccoc1F 2.424771 |
| 132036 FC1=C(F)C(=N)N=CO1 F[C@@H]1OC=NC(=C1F)[NH] Fc1c(=N)ncoc1F 36.62047 |
| 132051 CC1=C(F)C=COC1=N [NH]C1=C(C)C(=CCO1)F [NH]C1=C(C)[C@H](C=CO1)F 2.916061 |
| 132053 CC1=C(F)N=CNC1=N [NH]C1=C(C)[C@@H](N=CN1)F Fc1nc[nH]c(=N)c1C 8.819479 |
| 132055 CC1=C(F)N=COC1=N [NH]C1=C(C)[C@@H](N=CO1)F Fc1ncoc(=N)c1C 2.569661 |
| 132066 NC1=C(F)C=COC1=N NC1=C([NH])OCC=C1F NC1=C([NH])OC=C[C@@H]1F 37.20462 |
| 132072 [O-]C1=C(F)C=CNC1=[NH2+] N[C]1N[CH]C=C(C1=O)F NC1=C([O])[C@H](C=CN1)F 37.25825 |
| 132073 FC1=C(F)C(=N)NC=C1 FC1=C([NH])NCC=C1F Fc1c(F)cc[nH]c1=N 2.456571 |
| 132074 FC1=C(F)C(=N)NC=N1 [NH]C1=C(F)[C@@H](N=CN1)F Fc1c(F)nc[nH]c1=N 2.484124 |
| 132075 OC1=C(F)C=COC1=N [NH]C1=C(O)C(=CCO1)F [NH]C1=C(O)[C@H](C=CO1)F 1.952045 |
| 132076 FC1=C(F)C(=N)OC=C1 FC1=C([NH])OCC=C1F Fc1c(F)ccoc1=N 2.657467 |
| 132078 OC1=C(F)N=COC1=N [NH]C1=C(O)[C@@H](N=CO1)F Fc1ncoc(=N)c1O 2.624179 |
| 132079 FC1=C(F)C(=N)OC=N1 [NH]C1=C(F)[C@H](N=CO1)F Fc1c(F)ncoc1=N 2.762934 |
| 132088 CC1=C(F)C=NC(=N)N1 FC1=CN=C(N[C@H]1C)[NH] Cc1c(F)cnc(=N)[nH]1 2.363935 |
| 132092 CC1=C(F)N=CC(=N)N1 [NH]C1=CN=C([C@H](N1)C)F Cc1c(F)ncc(=N)[nH]1 1.963789 |
| 132112 NC1=C(F)N=CC(=N)N1 [NH]C1=CN=C([C@H](N1)N)F Nc1c(F)ncc(=N)[nH]1 2.143257 |
| 132136 OC1=C(F)C=NC(=O)O1 O=C=NC=C(C(=O)O)F Oc1oc(=O)ncc1F 54.53754 |
| 132150 CC1=COC(F)=CC1=N F[C@@H]1OC=C(C(=C1)[NH])C Fc1occ(c(=N)c1)C 2.812351 |
| 132152 CC1=COC(F)=NC1=N FC1=NC(=C(CO1)C)[NH] Fc1occ(c(=N)n1)C 27.44790 |
| 132154 CC1=NC(=N)C(F)=CN1 C[C@H]1NC=C(C(=N1)[NH])F CC1=NC(=C(CN1)F)[NH] 2.218586 |
| 132155 CC1=NC(=N)C(F)=CO1 C[C@H]1OC=C(C(=N1)[NH])F CC1=NC(=C(CO1)F)[NH] 2.382920 |
| 132169 NC1=[NH+]C(=N)C(F)=C[N-]1 NC1=NCC(=C(N1)[NH])F Nc1ncc(c(=N)[nH]1)F 3.271214 |
| 132170 NC1=NC(=N)C(F)=CO1 [NH]C1=N[C@@H](N)OC=C1F Nc1occ(c(=N)n1)F 57.63260 |
| 132173 OC1=CNC(F)=CC1=N F[C@H]1NC=C(C(=C1)[NH])O N=c1cc(F)[nH]cc1O 41.80737 |
| 132174 FC1=CC(=N)C(F)=CN1 F[C@H]1NC=C(C(=C1)[NH])F Fc1[nH]cc(c(=N)c1)F 2.015604 |
| 132175 FC1=CC(=N)C(F)=CO1 F[C@@H]1OC=C(C(=C1)[NH])F Fc1occ(c(=N)c1)F 2.628401 |
| 132178 OC1=NC(=N)C(F)=CN1 [NH]C1=N[C@@H](O)NC=C1F OC1=NC(=C(CN1)F)[NH] 2.130494 |
| 132179 FC1=NC(=N)C(F)=CN1 FC1=NC(=C(CN1)F)[NH] Fc1[nH]cc(c(=N)n1)F 2.094816 |
| 132180 OC1=NC(=N)C(F)=CO1 OC1=NC(=C(CO1)F)[NH] Oc1occ(c(=N)n1)F 2.464497 |
| 132181 FC1=NC(=N)C(F)=CO1 FC1=NC(=C(CO1)F)[NH] Fc1occ(c(=N)n1)F 2.964354 |
| 132191 CC1=NC(=N)C=C(F)N1 FC1=CC(=N[C@H](N1)C)[NH] F[C@H]1NC(=NC(=C1)[NH])C 2.511707 |
| 132193 CC1=NC(=N)N=C(F)N1 C[C@H]1NC(=NC(=N1)[NH])F Cc1[nH]c(F)nc(=N)n1 2.998815 |
| 132194 CC1=NC(=N)N=C(F)O1 [NH][C@H]1N=C(C)OC(=N1)F Cc1oc(F)nc(=N)n1 40.29949 |
| 132205 NC1=[NH+]C(=N)C=C(F)[N-]1 F[C@@H]1C=C([NH])NC(=N1)N Fc1cc(=N)[nH]c(n1)N 2.916251 |
| 132206 NC1=NC(=N)C=C(F)O1 F[C@@H]1OC(=NC(=C1)[NH])N N=c1cc(F)oc(n1)N 3.444229 |
| 132207 NC1=NC(=N)N=C(F)N1 N[C@H]1NC(=NC(=N1)[NH])F Nc1[nH]c(F)nc(=N)n1 41.21310 |
| 132208 NC1=NC(=N)N=C(F)O1 [NH][C@@H]1N=C(N)OC(=N1)F Nc1oc(F)nc(=N)n1 3.757510 |
| 132212 FC1=CC(=N)C=C(F)N1 F[C@H]1NC(=CC(=C1)[NH])F Fc1[nH]c(F)cc(=N)c1 42.98928 |
| 132213 FC1=CC(=N)C=C(F)O1 F[C@@H]1OC(=CC(=C1)[NH])F Fc1oc(F)cc(=N)c1 40.46941 |
| 132216 FC1=CC(=N)N=C(F)N1 F[C@@H]1NC(=NC(=C1)[NH])F Fc1[nH]c(F)nc(=N)c1 2.308621 |
| 132218 OC1=NC(=N)C=C(F)O1 F[C@H]1OC(=NC(=C1)[NH])O N=c1cc(F)oc(n1)O 44.20210 |
| 132219 FC1=CC(=N)N=C(F)O1 F[C@H]1OC(=NC(=C1)[NH])F Fc1oc(F)nc(=N)c1 3.776350 |
| 132225 OC1=NC(=N)N=C(F)N1 O[C@@H]1NC(=NC(=N1)[NH])F Oc1[nH]c(F)nc(=N)n1 8.109389 |
| 132226 OC1=NC(=N)N=C(F)O1 [NH][C@@H]1N=C(O)OC(=N1)F Oc1oc(F)nc(=N)n1 3.955996 |
| 132227 FC1=NC(=N)N=C(F)O1 [NH][C@@H]1N=C(F)OC(=N1)F Fc1oc(F)nc(=N)n1 32.53848 |
| 132271 CC1=CC(F)=CC(=N)O1 C[C@@H]1OC(=CC(=C1)F)[NH] F[C@@H]1C=C(C)OC(=C1)[NH] 2.537784 |
| 132279 CC1=NC(=N)NC(F)=N1 C[C@H]1N=C([NH])NC(=N1)F [NH]C1=NC(=N[C@@H](N1)F)C 30.73386 |
| 132281 CC1=NC(=N)OC(F)=N1 C[C@@H]1N=C([NH])OC(=N1)F [NH]C1=NC(=N[C@@H](O1)F)C 4.134853 |
| 132284 CC1=NC(F)=CC(=N)N1 [NH]C1=C[C@@H](N=C(N1)C)F Fc1cc(=N)[nH]c(n1)C 39.45749 |
| 132285 CC1=NC(F)=CC(=N)O1 [NH]C1=C[C@@H](N=C(O1)C)F Fc1cc(=N)oc(n1)C 39.63558 |
| 132288 CC1=NC(F)=NC(=N)N1 C[C@H]1NC(=NC(=N1)F)[NH] F[C@@H]1N=C(C)NC(=N1)[NH] 2.771047 |
| 132289 CC1=NC(F)=NC(=N)O1 C[C@@H]1OC(=NC(=N1)F)[NH] F[C@@H]1N=C(C)OC(=N1)[NH] 3.269991 |
| 132299 NC1=CC(F)=CC(=N)O1 N[C@H]1OC(=CC(=C1)F)[NH] F[C@H]1C=C([NH])OC(=C1)N 38.71252 |
| 132308 NC1=NC(=N)OC(F)=N1 NC(=N[C][NH])[N]C(=O)F N[C@H]1N=C([NH])OC(=N1)F 30.98255 |
| 132310 NC1=NC(=O)OC(F)=N1 O=C=NC(=NC(=O)F)N Nc1nc(F)oc(=O)n1 17.32032 |
| 132318 OC1=CC(F)=CC(=N)N1 [NH]C1=CC(=C[C@H](N1)O)F Fc1cc(O)[nH]c(=N)c1 2.120650 |
| 132320 OC1=CC(F)=CC(=N)O1 [NH]C1=CC(=C[C@@H](O1)O)F F[C@H]1C=C([NH])OC(=C1)O 2.808394 |
| 132328 OC1=CC(F)=NC(=O)O1 O=C=NC(=CC(=O)O)F Fc1cc(O)oc(=O)n1 58.38754 |
| 132329 FC1=CC(F)=NC(=O)O1 O=C=NC(=CC(=O)F)F Fc1cc(F)oc(=O)n1 48.34044 |
| 132330 OC1=NC(F)=CC(=N)N1 [NH]C1=C[C@@H](N=C(N1)O)F Fc1cc(=N)[nH]c(n1)O 2.336509 |
| 132331 FC1=CC(=N)NC(F)=N1 [NH]C1=C[C@@H](N=C(N1)F)F Fc1nc(F)[nH]c(=N)c1 2.683738 |
| 132332 OC1=NC(F)=CC(=N)O1 [NH]C1=C[C@@H](N=C(O1)O)F Fc1cc(=N)oc(n1)O 3.156211 |
| 132334 FC1=CC(=N)OC(F)=N1 [NH]C1=C[C@H](N=C(O1)F)F Fc1nc(F)oc(=N)c1 3.564183 |
| 132340 OC1=NC(F)=NC(=N)O1 [NH]C1=NC(=N[C@@H](O1)O)F F[C@H]1N=C([NH])OC(=N1)O 3.979825 |
| 132341 OC1=NC(=N)OC(F)=N1 [NH][C]N=C([N]C(=O)F)O O[C@H]1N=C([NH])OC(=N1)F 18.15518 |
| 132342 FC1=NC(F)=NC(=N)O1 [NH][C][N]C(=NC(=O)F)F F[C@H]1N=C([NH])OC(=N1)F 18.06368 |
| 132343 OC1=NC(F)=NC(=O)O1 O=C=[N]=C([N]C(=O)O)F Fc1nc(O)oc(=O)n1 49.53641 |
| 132344 OC1=NC(=O)OC(F)=N1 O=C=[N]=C([N]C(=O)F)O Oc1nc(F)oc(=O)n1 46.34511 |
| 132345 FC1=NC(F)=NC(=O)O1 O=C=[N]=C([N]C(=O)F)F Fc1nc(F)oc(=O)n1 47.08906 |
| 132419 CC1=CC=C(F)C(=N)N1 C[C@@H]1NC(=C(C=C1)F)[NH] Cc1ccc(c(=N)[nH]1)F 2.439913 |
| 132420 CC1=CC=C(F)C(=N)O1 C[C@@H]1OC(=C(C=C1)F)[NH] CC1=CCC(=C(O1)[NH])F 36.50559 |
| 132426 CC1=CN=C(F)C(=N)N1 CC1=CN=C([C@H](N1)[NH])F Cc1cnc(c(=N)[nH]1)F 2.467456 |
| 132430 CC1=CN=C(F)NC1=N FC1=NCC(=C(N1)[NH])C Fc1ncc(c(=N)[nH]1)C 2.716904 |
| 132432 CC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])C Fc1ncc(c(=N)o1)C 3.147879 |
| 132434 CC1=NC=C(F)C(=N)N1 CC1=NCC(=C(N1)[NH])F Cc1ncc(c(=N)[nH]1)F 2.507626 |
| 132435 CC1=NC=C(F)C(=N)O1 CC1=NCC(=C(O1)[NH])F Cc1ncc(c(=N)o1)F 2.844303 |
| 132442 NC1=CC=C(F)C(=N)O1 [NH]C1=C(F)C=C[C@H](O1)N NC1=CCC(=C(O1)[NH])F 36.31296 |
| 132448 NC1=CN=C(F)C(=N)N1 NC1=CN=C([C@@H](N1)[NH])F Nc1cnc(c(=N)[nH]1)F 2.326718 |
| 132452 NC1=CN=C(F)NC1=N FC1=NCC(=C(N1)[NH])N Fc1ncc(c(=N)[nH]1)N 7.718431 |
| 132454 NC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])N Fc1ncc(c(=N)o1)N 7.830421 |
| 132462 OC1=CC=C(F)C(=N)N1 OC1=CCC(=C(N1)[NH])F Oc1ccc(c(=N)[nH]1)F 8.091429 |
| 132463 OC1=CC=C(F)NC1=N FC1=CCC(=C(N1)[NH])O Fc1ccc(c(=N)[nH]1)O 10.90061 |
| 132471 OC1=CN=C(F)C(=N)N1 OC1=CN=C([C@H](N1)[NH])F Oc1cnc(c(=N)[nH]1)F 46.87225 |
| 132472 FC1=CN=C(F)C(=N)N1 FC1=CN=C([C@@H](N1)[NH])F Fc1cnc(c(=N)[nH]1)F 2.555133 |
| 132479 OC1=NC=C(F)C(=N)N1 OC1=NCC(=C(N1)[NH])F Oc1ncc(c(=N)[nH]1)F 8.067871 |
| 132481 OC1=NC=C(F)C(=N)O1 OC1=NCC(=C(O1)[NH])F Oc1ncc(c(=N)o1)F 36.06659 |
| 132482 OC1=CN=C(F)OC1=N FC1=NCC(=C(O1)[NH])O Fc1ncc(c(=N)o1)O 3.104492 |
| 132856 CC1=CNC(=N)C(F)=C1 CC1=CC(=C(NC1)[NH])F CC1=CNC(=C(C1)F)[NH] 7.738028 |
| 132857 CC1=CNC(=N)C(F)=N1 CC1=CN[C@H](C(=N1)F)[NH] Cc1c[nH]c(=N)c(n1)F 7.775181 |
| 132864 CC1=NC(F)=CNC1=N FC1=NC(=C(NC1)[NH])C Cc1nc(F)c[nH]c1=N 2.146443 |
| 132869 NC1=CC(F)=COC1=N FC1=COC(=C(C1)N)[NH] Nc1cc(F)coc1=N 7.580529 |
| 132871 NC1=CNC(=N)C(F)=C1 NC1=CC(=C(NC1)[NH])F NC1=CNC(=C(C1)F)[NH] 7.313243 |
| 132872 NC1=CNC(=N)C(F)=N1 NC1=CN[C@@H](C(=N1)F)[NH] Nc1c[nH]c(=N)c(n1)F 7.772117 |
| 132875 NC1=COC(=N)C(F)=C1 NC1=CC(=C(OC1)[NH])F NC1=COC(=C(C1)F)[NH] 7.280375 |
| 132879 NC1=NC(F)=CNC1=N FC1=NC(=C(NC1)[NH])N Nc1nc(F)c[nH]c1=N 34.64780 |
| 132883 OC1=CNC(=N)C(F)=C1 OC1=CC(=C(NC1)[NH])F OC1=CNC(=C(C1)F)[NH] 2.429326 |
| 132884 [O-]C1=CC(F)=CNC1=[NH2+] N[C]1NC=C([CH]C1=O)F FC1=CNC(=C(C1)[O])N 7.973456 |
| 132885 FC1=CNC(=N)C(F)=C1 FC1=CNC(=C(C1)F)[NH] Fc1cc(F)c[nH]c1=N 2.388844 |
| 132886 OC1=CNC(=N)C(F)=N1 [NH][C@@H]1NC=C(N=C1F)O Oc1c[nH]c(=N)c(n1)F 2.729384 |
| 132887 FC1=CNC(=N)C(F)=N1 [NH][C@H]1NC=C(N=C1F)F Fc1nc(F)c[nH]c1=N 2.854220 |
| 132891 OC1=CC(F)=COC1=N FC1=COC(=C(C1)O)[NH] Oc1cc(F)coc1=N 57.39000 |
| 132892 FC1=COC(=N)C(F)=C1 FC1=COC(=C(C1)F)[NH] Fc1cc(F)coc1=N 2.657009 |
| 132904 CC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)C)F [NH]C1=C[C@@H](C(=CO1)C)F 2.549055 |
| 132908 CC1=NC(=N)NC=C1F [NH]C1=NC(=C(CN1)F)C Cc1nc(=N)[nH]cc1F 2.303156 |
| 132915 NC1=CNC(=N)N=C1F [NH][C@@H]1NC=C(C(=N1)F)N [NH]C1=NC(=C(CN1)N)F 50.21248 |
| 132918 NC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)N)F [NH]C1=C[C@@H](C(=CO1)N)F 51.84394 |
| 132927 FC1=CNC(=N)C=C1F [NH]C1=CC(=C(CN1)F)F Fc1c[nH]c(=N)cc1F 35.75814 |
| 132931 FC1=COC(=N)C=C1F [NH]C1=CC(=C(CO1)F)F N=c1occ(c(c1)F)F 32.54731 |
| 132938 FC1=COC(=N)NC1=N [NH]C1=C(F)CO[C@@H](N1)[NH] Fc1coc(=N)[nH]c1=N 2.334760 |
| 132943 CC1=CNC=C(F)C1=N FC1=C([NH])C(=CNC1)C Cc1c[nH]cc(c1=N)F 1.944642 |
| 132945 CC1=COC=C(F)C1=N FC1=C([NH])C(=COC1)C Cc1cocc(c1=N)F 2.065281 |
| 132951 OC1=CNC=C(F)C1=N FC1=C([NH])C(=CNC1)O Oc1c[nH]cc(c1=N)F 37.14780 |
| 132952 FC1=CNC=C(F)C1=N [NH]C1=C(F)CNC=C1F Fc1c[nH]cc(c1=N)F 2.663925 |
| 132953 FC1=COC=C(F)C1=N [NH]C1=C(F)COC=C1F Fc1cocc(c1=N)F 2.798555 |
| 132955 CN1C(=N)C=CN=C1F [NH]C1=CCN=C(N1C)F Cn1c(F)nccc1=N 2.452064 |
| 132957 CN1C(=N)N=CN=C1F CN1C(=NCN=C1F)[NH] [NH]C1=NC=N[C@@H](N1C)F 2.605427 |
| 132965 CN1C=C(F)C=NC1=N FC1=CN=C(N(C1)C)[NH] Cn1cc(F)cnc1=N 56.53038 |
| 132967 CN1C=C(F)N=CC1=N FC1=NC=C(N(C1)C)[NH] Fc1ncc(=N)n(c1)C 2.593725 |
| 132969 CN1C=CC(=N)C(F)=C1 CN1CC=C(C(=C1)F)[NH] CN1CC(=C(C=C1)[NH])F 2.089902 |
| 132971 CN1C=NC(=N)C(F)=C1 CN1CN=C(C(=C1)F)[NH] CN1CC(=C(N=C1)[NH])F 2.286877 |
| 132977 CN1C=NC(=N)N=C1F CN1C=N[C@H](N=C1F)[NH] Cn1cnc(=N)nc1F 2.918943 |
| 132983 CN1C=NC(F)=CC1=N F[C@@H]1N=CN(C(=C1)[NH])C Fc1ncn(c(=N)c1)C 2.358870 |
| 132985 CN1C=NC(F)=NC1=N CN1CN=C(N=C1[NH])F CN1C=N[C@H](N=C1[NH])F 2.646271 |
| 132987 CN1C=CC=C(F)C1=N CN1CC=CC(=C1[NH])F Cn1cccc(c1=N)F 8.291607 |
| 132989 CN1C=CN=C(F)C1=N CN1C=CN=C([C@H]1[NH])F Cn1ccnc(c1=N)F 2.878870 |
| 132991 CN1C=NC=C(F)C1=N FC1=C([NH])N(C=NC1)C Cn1cncc(c1=N)F 2.474447 |
| 132995 CN=C1C=CNC(F)=C1 C[N]C1=C[C@@H](NC=C1)F C[N]C1=CCNC(=C1)F 1.775639 |
| 132996 CN=C1C=CNC(F)=N1 CN=c1cc[nH]c(n1)F C[N]C1=CCNC(=N1)F 8.907595 |
| 132999 CN=C1N=CNC(F)=N1 C[N]C1=NCNC(=N1)F CN=c1nc(F)[nH]cn1 36.40432 |
| 133003 CN=C1N=CNC=C1F C[N]C1=NCNC=C1F CN=c1nc[nH]cc1F 2.552727 |
| 133005 CN=C1NC(F)=CC=C1 C[N]C1=CCC=C(N1)F CN=c1cccc([nH]1)F 8.736053 |
| 133008 CN=C1NC(F)=NC=C1 C[N]C1=CCN=C(N1)F CN=c1ccnc([nH]1)F 2.644411 |
| 133009 CN=C1NC(F)=NC=N1 C[N]C1=NCN=C(N1)F C[N]C1=NC=N[C@@H](N1)F 2.856977 |
| 133014 CN=C1OC(F)=NC=N1 C[N]C1=NCN=C(O1)F C[N]C1=NC=N[C@@H](O1)F 4.435223 |
| 133015 CN=C1NC=C(F)C=N1 C[N]C1=NC=C(CN1)F CN=c1ncc(c[nH]1)F 58.26202 |
| 133017 CN=C1OC=C(F)C=C1 C[N]C1=CCC(=CO1)F CN=c1ccc(co1)F 58.22730 |
| 133022 CN=C1NC=NC(F)=N1 C[N]C1=NC(=NCN1)F C[N]C1=N[C@@H](N=CN1)F 3.368118 |
| 133023 CN=C1OC=CC(F)=C1 C[N]C1=CC(=CCO1)F CN=c1cc(F)cco1 57.86936 |
| 133026 CN=C1OC=NC(F)=N1 C[N]C1=NC(=NCO1)F C[N]C1=N[C@@H](N=CO1)F 3.738190 |
| 133030 CN=C1OC=CC=C1F C[N]C1=C(F)CC=CO1 CN=c1occcc1F 2.907751 |
| 133143 CC1=C(F)C(=O)N=NO1 [O][C][C](C(=O)C)F.N#N O=c1nnoc(c1F)C 54.28061 |
| 133152 CC1=C(F)C=NNC1=N [NH]C1=C(C)[C@H](C=NN1)F Fc1cn[nH]c(=N)c1C 2.714154 |
| 133159 CC1=C(F)N=NNC1=N CC1C([NH])NNNC1F N=C1N[N]N=C([C@@H]1C)F 2.793271 |
| 133163 CC1=C(F)NN=CC1=N F[C@H]1NN=CC(=C1C)[NH] N=c1cn[nH]c(c1C)F 9.105548 |
| 133167 CC1=C(F)ON=NC1=N [NH][C][C](C(=O)F)C.N#N FC1=C(C)C(=N[N]O1)[NH] 43.29811 |
| 133168 CC1=C(F)ON=NC1=O [O][C][C](C(=O)F)C.N#N O=c1nnoc(c1C)F 40.10211 |
| 133176 CC1=CC(F)=NNC1=N FC1=NNC(=C(C1)C)[NH] Cc1cc(F)n[nH]c1=N 2.589824 |
| 133180 CC1=CNN=C(F)C1=N CC1=C([NH])C(=NNC1)F N=c1c(C)c[nH]nc1F 2.671418 |
| 133184 CC1=NC(=N)NN=C1F [NH]C1=N[C@H](C(=NN1)F)C Fc1n[nH]c(=N)nc1C 3.121538 |
| 133194 CC1=NNC(=N)C(F)=N1 CC1=NN[C@H](C(=N1)F)[NH] Cc1nc(F)c(=N)[nH]n1 29.17821 |
| 133196 CC1=NNC(=N)N=C1F [NH]C1NNC(C(N1)F)C [NH]C1=N[C@@H](C(=NN1)C)F 2.984303 |
| 133201 CC1=NNC(F)=CC1=N CC1=NN[C@@H](C=C1[NH])F N=c1cc(F)[nH]nc1C 32.96943 |
| 133203 CC1=NNC=C(F)C1=N FC1=C([NH])C(=NNC1)C N=c1c(F)c[nH]nc1C 1.931522 |
| 133228 CN1C=NC(=N)C(F)=N1 CN1CN=C(C(=N1)F)[NH] Cn1cnc(=N)c(n1)F 3.401951 |
| 133230 CN1N=C(F)C=CC1=N FC1=NN(C(=CC1)[NH])C Cn1nc(F)ccc1=N 3.060510 |
| 133232 CN1N=C(F)C=NC1=N FC1=NN(C(=NC1)[NH])C Fc1cnc(=N)n(n1)C 3.119892 |
| 133242 CN1N=CC(F)=CC1=N CN1N=C[C@@H](C=C1[NH])F Cn1ncc(cc1=N)F 2.455838 |
| 133244 CN1N=CC(F)=NC1=N FC1CNN(C(N1)[NH])C F[C@@H]1C=NN(C(=N1)[NH])C 2.777911 |
| 133246 CN1N=CC=C(F)C1=N FC1=C([NH])N(N=CC1)C Fc1ccnn(c1=N)C 27.28898 |
| 133248 CN1N=CN=C(F)C1=N CN1N=CN=C([C@H]1[NH])F Cn1ncnc(c1=N)F 2.778422 |
| 133256 CN1N=NC(F)=CC1=N CN1NNC(CC1[NH])F CN1[N]N=C(CC1=N)F 2.453928 |
| 133260 CN1N=NC=C(F)C1=N FC1CNNN(C1[NH])C CN1[N]N=C[C@H](C1=N)F 2.822281 |
| 133263 CN=C1C=C(F)ON=N1 C[N][C][CH]C(=O)F.N#N C[N]C1=N[N]OC(=C1)F 60.14292 |
| 133266 CN=C1C=NNC(F)=C1 C[N]C1=C[C@@H](F)NN=C1 CN=c1cc(F)[nH]nc1 28.92182 |
| 133274 CN=C1N=NOC(F)=N1 C[N][C][N]C(=O)F.N#N C[N]C1=N[C@@H](ON=N1)F 53.67361 |
| 133277 CN=C1NN=C(F)C=C1 C[N]C1=CCC(=NN1)F CN=c1ccc(n[nH]1)F 2.600914 |
| 133278 CN=C1NN=C(F)C=N1 C[N]C1=NCC(=NN1)F CN=c1ncc(n[nH]1)F 3.104544 |
| 133280 CN=C1NN=CC(F)=C1 C[N]C1=C[C@H](C=NN1)F CN=c1cc(F)cn[nH]1 2.799340 |
| 133281 CN=C1NN=CC(F)=N1 C[N]C1NNCC(N1)F C[N]C1=N[C@@H](C=NN1)F 3.780226 |
| 133282 CN=C1NN=CC=C1F C[N]C1=C(F)CC=NN1 CN=c1c(F)ccn[nH]1 2.696324 |
| 133284 CN=C1NN=NC(F)=C1 C[N]C1NNNC(C1)F CN=C1N[N]N=C(C1)F 26.76072 |
| 133286 CN=C1NN=NC=C1F CN=c1c(F)cnn[nH]1 CN=C1N[N]N=C[C@@H]1F 3.132598 |
| 133311 NC1=C(F)C(=O)N=NO1 [O][C][C](C(=O)N)F.N#N O=c1nnoc(c1F)N 61.01427 |
| 133322 NC1=C(F)C=NNC1=N NC1=C([NH])NN=C[C@H]1F Fc1cn[nH]c(=N)c1N 3.354690 |
| 133329 NC1=C(F)N=NNC1=N NC1C([NH])NNNC1F N=C1N[N]N=C([C@@H]1N)F 3.368971 |
| 133333 NC1=C(F)NN=CC1=N NC1C([NH])CNNC1F NC1=C([NH])C=NN[C@@H]1F 3.335991 |
| 133337 NC1=C(F)ON=NC1=N N[C](C(=O)F)C(=N)[N][N] NC1=C(F)O[N]N=C1[NH] 30.88385 |
| 133338 NC1=C(F)ON=NC1=O [O][C][C](C(=O)F)N.N#N O=c1nnoc(c1N)F 39.95324 |
| 133346 NC1=CC(F)=NNC1=N FC1=NNC(=C(C1)N)[NH] Nc1cc(F)n[nH]c1=N 2.758490 |
| 133353 NC1=[NH+]C(=N)C(F)=N[N-]1 FC1=NN=C(N[C@@H]1[NH])N Nc1nnc(c(=N)[nH]1)F 27.32959 |
| 133368 NC1=NNC(=N)C(F)=N1 FC1=NC(=NN[C@@H]1[NH])N Nc1nc(F)c(=N)[nH]n1 29.46585 |
| 133370 NC1=NNC(=N)N=C1F [NH][C@@H]1NN=C(C(=N1)F)N Nc1n[nH]c(=N)nc1F 2.673909 |
| 133376 NC1=NNC(F)=NC1=N F[C@@H]1NN=C(C(=N1)[NH])N N=c1nc(F)[nH]nc1N 35.14428 |
| 133396 OC1=C(F)C(=N)N=NO1 [NH][C][C](C(=O)O)F.N#N OC1=C(F)C(=N[N]O1)[NH] 36.49971 |
| 133397 FC1=C(F)C(=N)N=NO1 [NH][C][C](C(=O)F)F.N#N FC1=C(F)O[N]N=C1[NH] 37.01627 |
| 133398 FC1=C(F)C(=N)NN=C1 [NH]C1=C(F)[C@H](C=NN1)F Fc1c(F)cn[nH]c1=N 2.881807 |
| 133403 OC1=C(F)C(=O)N=NO1 [O][C][C](C(=O)O)F.N#N O=c1nnoc(c1F)O 46.11996 |
| 133404 FC1=C(F)C(=O)N=NO1 [O][C][C](C(=O)F)F.N#N Fc1c(=O)nnoc1F 40.34385 |
| 133410 FC1=CC(=N)NN=C1F [NH]C1=C[C@H](C(=NN1)F)F Fc1cc(=N)[nH]nc1F 2.863567 |
| 133428 FC1=NNC(=N)C(F)=N1 [NH][C@@H]1NN=C(N=C1F)F Fc1nc(F)n[nH]c1=N 3.163051 |
| 133429 FC1=NNC(=N)NC1=N [NH][C@H]1N[C@@H]([NH])NN=C1F Fc1n[nH]c(=N)[nH]c1=N 2.388537 |
| 133491 NC(=N)C(=O)C(F)(F)F O=C(C(F)(F)F)C(=N)N O=C(C(F)(F)F)C(=[NH2])[NH] 9.920312 |
| 133812 C1C2C3C4=CCC13C24 [CH]1C[C@@]23[C@@H]4[C]1[C@@H]4[C@H]3C2 C1[CH][C]2[C@H]3[C]1C[C@@H]2[CH]3 35.59825 |
| 133813 C1C=C2C3C4OC13C24 O=C[CH]C1=C[C]C[CH]1 [CH]1[C][C@H]2[C@]3(C1)O[C@@H]3[CH]2 43.07880 |
| 133814 C1N2C3C4=CCC13C24 [CH]1[C][CH]N2[CH][C](C1)C2 C1[CH][C@]23[C@@]41CN([C@@H]24)[CH]3 32.72908 |
| 133816 N1C2C3OC4C3C1=NC24 N1[CH][C@@H]2[C@@H]3[C]1[N][CH][C@@H]3O2 O1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[N][C 28.70228 |
| 133819 C1CC23OC4C2C=C1C34 O=C1CC[C]2[C@@H]1[CH]C=C2 C1C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4O2 29.46294 |
| 133820 N1C2C3OC4C=CC2C134 C1=CO[C@@H]2[C@H](C=C1)N[C]2 [CH]1[CH][C@H]2[C@]34[C@H]1O[C@@H]3[C@H] 40.60932 |
| 133821 C1C2C3CCC4OC2C134 O=C[C@@H]1C[C]2[C@@H]1CC[CH]2 C1C[C@H]2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C4 44.38319 |
| 133822 CC12C3C1C1=CC2=CC31 C[C@]12[C]3[CH][C][C@@H]2[C@@H]1C=C3 C[C@@]12[C]3[CH][C@@H]4[C@H]2[C@H]1[C]4[ 26.82297 |
| 133823 CC12C3N1C1C=C2C=C31 C[C@]12N3[C@H]1[C@]14[C@]52[C@H]([C@H]31 C[C@]12[C]3[CH][C@@H]4N1[C@H]2[C]4[CH]3 27.83712 |
| 133824 OC12C3C1C1=CC2=CC31 O[C@]12[C@@H]3[C@H]1[C@]14[C@]52[C@H]([C O[C@@]12[C]3[CH][C@@H]4[C@H]2[C@H]1[C]4[ 27.02883 |
| 133825 CC12C3C1C1=CC2C3=C1 C[C@]12[C@H]3[C@@H]2[C@@]24[C@@H]1[C@H]1 C[C@@]12[C@H]3[CH][C]4[C@@H]1[C@@H]2[C]3 29.56992 |
| 133826 CC12C3N1C1=NC2C3=C1 C#C[C@@H]1N2[C@]1(C)[CH][N][C]2 C[C@@]12[C@@H]3[N][C]4N2[C@H]1[C]3[CH]4 29.73592 |
| 133827 OC12C3C1C1=CC2C3=C1 OC1=C[CH][C]2[C@@H]1[CH][C][CH]2 O[C@@]12[C@H]3[CH][C]4[C@@H]1[C@@H]2[C]3 36.79589 |
| 133828 CC12C3C1C1=CC2CC31 C[C@]12[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]3 C[C@]12[C@H]3[CH][C]4[C@@H]2[C@@H]1[C@H] 31.66726 |
| 133829 CC12C3C1C1=CC2OC31 C[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C@H]3 C[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C]4[C 31.93216 |
| 133832 NC12C3C1C1=NC2CN31 N[C][C@@H]1[CH][C]2N1C[CH][N]2 N[C@]12[C@@H]3CN4[C@H]1[C@H]2[C]4[N]3 47.75355 |
| 133833 OC12C3C1C1=CC2CC31 O[C@]12[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]3 O[C@]12[C@H]3[CH][C]4[C@@H]2[C@@H]1[C@H] 25.00627 |
| 133834 OC12C3C1C1=CC2OC31 O[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C@H]3 O[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C]4[C 19.69767 |
| 133836 CC12C3C1C1=CC3C2=C1 C[C@@]12[C@H]3[C@@H]1[C@]14[C@@]52[C@@H] C[C@]12[C]3[CH][C]4[C@H]1[C@H]2[C@H]3[CH 35.86829 |
| 133837 CC12C3C4N=C(C=C14)N23 C[C@@]1([CH][N]1)C1=C[N][C][CH]1 C[C@]12[C]3[CH][C]4N2[C@@H]1[C@@H]3[N]4 39.74670 |
| 133838 CC12C3N1C1C=C3C=C21 C[C@@]12N3[C@@H]1[C@]14[C@@]52[C@@H]3[C@ C[C@]12[C]3[CH][C]4[C@H]1N2[C@H]3[CH]4 23.23402 |
| 133839 OC12C3C1C1=CC3C2=C1 O[C@@]12[C@H]3[C@@H]1[C@]14[C@@]52[C@@H] O[C@]12[C]3[CH][C]4[C@H]1[C@H]2[C@H]3[CH 29.94140 |
| 133840 CC12C3C1C1=CC3CC21 C[C@@]12[C@@H]3[C][C@@H]4[C@H]2[C@H]1[C@ C[C@@]12[C@H]3C[C@H]4[C@@H]1[C@@H]2[C]3[ 32.06823 |
| 133842 CC12C3C4CC1C(=N4)N23 CC1=CC[C@H]2[C@@H]1N=[C][N]2 C[C@@]12[C@H]3C[C@H]4[C@@H]1N2[C]3[N]4 45.21286 |
| 133843 CC12C3N1C1CC2C3=C1 C[C@]12[N][C@@H]3C[C@H]1[C]1[C@H]2[C@H]3 C[C@]12[C@H]3C[C@H]4N2[C@@H]1[C]3[CH]4 29.19500 |
| 133844 OC12C3C1C1=CC3CC21 O[C@@]12[C@@H]3[C][C@@H]4[C@H]2[C@H]1[C@ O[C@@]12[C@H]3C[C@H]4[C@@H]1[C@@H]2[C]3[ 26.23905 |
| 133845 OC12C3C1C1=CC3OC21 O[C@@]12[C@H]3O[C@H]4[C@@H]1[C@@H]2[C][C O[C@@]12[C@H]3O[C@H]4[C@@H]1[C@@H]2[C]3[ 36.52107 |
| 133846 CC12C3C1C1CC3C2=C1 C[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@ C[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3 16.34324 |
| 133847 CC12C3C1C1OC3C2=C1 C[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@ C[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3 33.71965 |
| 133849 CC12C3C4CC(C=C14)N23 C[C@]12[C@@H]3[N][C@@H]4[C@H]1[C]2[C@H]3 C[C@]12[C]3[CH][C@H]4N2[C@@H]1[C@@H]3C4 28.40583 |
| 133851 OC12C3C1C1CC3C2=C1 O[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@ O[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3 16.10464 |
| 133852 OC12C3C1C1OC3C2=C1 O[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@ O[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3 39.44321 |
| 133854 CC12CC34CC=C(C13)C24 C[C@]12[CH][C]3[C@@H]2[C](C1)C[CH]3 C[C@]12C[C@]34[C@H]1[C]([C@H]23)[CH]C4 42.43835 |
| 133855 CC12OC34CC=C(C13)C24 O=C1C[CH][C]2[C@@H]1C(=C2)C C[C@]12O[C@]34[C@H]1[C]([C@H]23)[CH]C4 42.95069 |
| 133856 OC12CC34CC=C(C13)C24 O[C@]12[CH][C][CH]C[C]([CH]1)C2 O[C@]12C[C@]34[C@H]1[C]([C@H]23)[CH]C4 31.59481 |
| 133858 CC1N2C3C4=CCC13C24 C[C@H]1[C]2C[CH][C]3[C@@H]2N1[CH]3 C[C@@H]1N2[C@H]3[C@@]41[C@@H]2[C]3[CH]C4 36.26795 |
| 133860 OC1C2C3C4=CCC13C24 O[C@@H]1[C@H]2[C@]31C[CH][C]1[C@H]2[C@H] O[C@@H]1[C@H]2[C@]31C[CH][C][C@@H]3[CH]2 27.08847 |
| 133864 C1C2CC3OC4CC1C234 [CH]1C[C@@H]2C[C@H]3[C]2[C@@H](O1)C3 C1[C@@H]2C[C@H]3[C@@]42[C@@H]1C[C@H]4O3 44.10203 |
| 133865 C1C2CN3CC4OC1C234 [CH]1CN2C[C@H]3[C]2[C@@H](O1)C3 C1[C@H]2CN3[C@]42[C@H]1O[C@@H]4C3 34.23513 |
| 133866 C1C2OC3CC4OC1C234 [CH]1O[C@@H]2C[C@H]3[C]2[C@@H](C1)O3 C1[C@@H]2O[C@H]3[C@@]42[C@@H]1O[C@H]4C3 33.58735 |
| ============================================================================================================================================================== |
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