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uncharacterized.csv
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uncharacterized.csv
1 | Index | GDB17 SMILES | SMILES for B3LYP XYZ | SMILES for Corina generated XYZ | D_IJ |
---|---|---|---|---|---|
2 | 58 | NC(=N)C#N | NC(=N)C#N | [NH]C(=[NH2])C#N | 6.036217 |
3 | 61 | NC(=N)C=O | NC(=N)C=O | [NH]C(=[NH2])C=O | 5.631463 |
4 | 80 | [NH3+]CC([O-])=O | NCC(=O)O | [NH3]CC(=O)[O] | 10.0936 |
5 | 185 | N=C1NC=CO1 | [NH][C@@H]1NC=CO1 | N=c1occ[nH]1 | 1.5884 |
6 | 186 | N=C1OC=CO1 | [NH][C@@H]1OC=CO1 | N=c1occo1 | 1.78504 |
7 | 245 | NC(=N)NC=O | NC(=N)NC=O | [NH]C(=[NH2])NC=O | 4.503399 |
8 | 267 | C[NH2+]CC([O-])=O | CNCC(=O)O | C[NH2]CC(=O)[O] | 8.290945 |
9 | 280 | CC(=O)C(N)=N | NC(=N)C(=O)C | [NH]C(=[NH2])C(=O)C | 10.12159 |
10 | 286 | CC([NH3+])C([O-])=O | C[C@H](C(=O)O)N | C[C@H](C(=O)[O])[NH3] | 12.34491 |
11 | 752 | N=C1NC=NO1 | [NH][C@H]1NC=NO1 | N=c1onc[nH]1 | 5.453974 |
12 | 753 | N=C1NN=NN1 | [NH][C@@H]1NN=NN1 | N=c1[nH]nn[nH]1 | 1.969069 |
13 | 754 | N=C1OC=NO1 | [NH][C@@H]1ON=CO1 | N=c1onco1 | 5.516224 |
14 | 755 | N=C1ON=NO1 | [NH][C@@H]1ON=NO1 | N=c1onno1 | 5.162241 |
15 | 881 | CC1=CNC(=N)O1 | CC1=CN[C@@H](O1)[NH] | Cc1c[nH]c(=N)o1 | 2.128639 |
16 | 884 | CC1=COC(=N)N1 | CC1=CO[C@@H](N1)[NH] | Cc1coc(=N)[nH]1 | 1.658691 |
17 | 885 | CC1=COC(=N)O1 | CC1=CO[C@H](O1)[NH] | Cc1coc(=N)o1 | 2.221851 |
18 | 888 | NC1=CNC(=N)O1 | [NH][C@@H]1NC=C(O1)N | Nc1c[nH]c(=N)o1 | 2.178052 |
19 | 891 | NC1=COC(=N)O1 | [NH][C@@H]1OC=C(O1)N | Nc1coc(=N)o1 | 2.137957 |
20 | 894 | OC1=CNC(=N)O1 | [NH][C@H]1NC=C(O1)O | Oc1c[nH]c(=N)o1 | 2.276974 |
21 | 897 | OC1=COC(=N)N1 | [NH][C@H]1NC(=CO1)O | Oc1coc(=N)[nH]1 | 1.736408 |
22 | 898 | OC1=COC(=N)O1 | [NH][C@H]1OC(=CO1)O | Oc1coc(=N)o1 | 2.413544 |
23 | 906 | N=C1C=COC=N1 | [NH]C1=CCOC=N1 | N=c1ccocn1 | 1.854791 |
24 | 907 | N=C1N=CNC=N1 | [NH]C1=NCNC=N1 | N=c1nc[nH]cn1 | 22.33349 |
25 | 908 | N=C1N=COC=N1 | [NH][C@@H]1N=COC=N1 | N=c1ncocn1 | 21.21309 |
26 | 914 | N=C1NC=NC=N1 | [NH]C1=NC=NCN1 | N=c1ncnc[nH]1 | 7.051838 |
27 | 1003 | CN1C=COC1=N | CN1C=CO[C@@H]1[NH] | Cn1ccoc1=N | 7.747874 |
28 | 1102 | CC(C)([NH3+])C([O-])=O | OC(=O)C(N)(C)C | [O]C(=O)C([NH3])(C)C | 13.85569 |
29 | 1115 | CC(=O)NC(N)=N | NC(=N)NC(=O)C | [NH]C(=[NH2])NC(=O)C | 11.23965 |
30 | 1117 | NC(=[NH2+])CC([O-])=O | [CH2]C(=[NH2])N.O=C=O | NC(=[NH2])CC(=O)[O] | 22.27789 |
31 | 1126 | CC([NH3+])CC([O-])=O | C[C@H](CC(=O)O)N | C[C@H](CC(=O)[O])[NH3] | 7.726201 |
32 | 1129 | C[NH+](C)CC([O-])=O | CN(CC(=O)O)C | C[NH](CC(=O)[O])C | 10.70834 |
33 | 1232 | [O-]C(=O)CNC=[NH2+] | NC=NCC(=O)O | [O]C(=O)CNC=[NH2] | 36.5057 |
34 | 1259 | NC=[NH+]CC([O-])=O | NC=NCC(=O)O | [O]C(=O)CNC=[NH2] | 36.24233 |
35 | 1265 | [NH3+]CC#CC([O-])=O | NCC#CC(=O)O | [NH3]CC#CC(=O)[O] | 10.17933 |
36 | 1281 | CC[NH2+]CC([O-])=O | CCNCC(=O)O | CC[NH2]CC(=O)[O] | 9.170403 |
37 | 1284 | C[NH2+]CCC([O-])=O | CNCCC(=O)O | C[NH2]CCC(=O)[O] | 14.01778 |
38 | 1290 | [NH3+]CCCC([O-])=O | NCCCC(=O)O | [NH3]CCCC(=O)[O] | 18.66856 |
39 | 1584 | NC(=N)C(=O)C#C | NC(=N)C(=O)C#C | [NH]C(=[NH2])C(=O)C#C | 1.895287 |
40 | 1585 | NC(=N)C(=O)C#N | NC(=N)C(=O)C#N | [NH]C(=[NH2])C(=O)C#N | 1.81107 |
41 | 1588 | NC(=N)C(=O)C=O | NC(=N)C(=O)C=O | [NH]C(=[NH2])C(=O)C=O | 1.779035 |
42 | 1596 | NC(=N)C(O)C#N | NC(=N)[C@H](C#N)O | [NH]C(=[NH2])[C@H](C#N)O | 7.136924 |
43 | 1600 | [NH3+]C(C#C)C([O-])=O | N[C@H](C(=O)O)C#C | [NH3][C@H](C(=O)[O])C#C | 13.2715 |
44 | 1637 | CN(C=O)C(N)=N | CN(C(=N)N)C=O | CN(C(=[NH2])[NH])C=O | 7.794703 |
45 | 1645 | CCC(=O)C(N)=N | CCC(=O)C(=N)N | CCC(=O)C(=[NH2])[NH] | 2.137097 |
46 | 1652 | COC(=O)C(N)=N | COC(=O)C(=N)N | COC(=O)C(=[NH2])[NH] | 2.198262 |
47 | 1654 | NC(=N)C(=O)CO | NC(=N)C(=O)CO | [NH]C(=[NH2])C(=O)CO | 2.031947 |
48 | 1675 | CCC([NH3+])C([O-])=O | CC[C@H](C(=O)O)N | CC[C@H](C(=O)[O])[NH3] | 13.06905 |
49 | 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 |
50 | 1684 | [NH3+]C(CO)C([O-])=O | OC[C@@H](C(=O)O)N | OC[C@@H](C(=O)[O])[NH3] | 13.85054 |
51 | 1685 | NC(C[NH3+])C([O-])=O | N[C@H](C(=O)O)CN | N[C@H](C(=O)[O])C[NH3] | 17.24594 |
52 | 1686 | [NH3+]CC(O)C([O-])=O | NC[C@H](C(=O)O)O | [NH3]C[C@H](C(=O)[O])O | 14.43758 |
53 | 1806 | [NH3+]C1(CC1)C([O-])=O | OC(=O)C1(N)CC1 | [O]C(=O)C1([NH3])CC1 | 7.127893 |
54 | 1994 | [O-]C(=O)CC1C[NH2+]1 | OC(=O)C[C@H]1CN1 | [O]C(=O)C[C@H]1C[NH2]1 | 7.843359 |
55 | 2356 | [O-]C(=O)C1CC[NH2+]1 | OC(=O)[C@H]1CCN1 | [O]C(=O)[C@H]1CC[NH2]1 | 7.171507 |
56 | 2357 | [O-]C(=O)C1C[NH2+]C1 | OC(=O)C1CNC1 | [O]C(=O)C1C[NH2]C1 | 12.60798 |
57 | 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 |
58 | 3704 | CC1=NOC(=N)O1 | CC1=NO[C@@H](O1)[NH] | Cc1noc(=N)o1 | 23.19828 |
59 | 3751 | CN1C=NOC1=N | CN1C=NO[C@@H]1[NH] | Cn1cnoc1=N | 32.97848 |
60 | 3763 | CN1N=COC1=N | CN1[C@H]([NH])OC=N1 | Cn1ncoc1=N | 1.804659 |
61 | 3771 | CN1N=NNC1=N | CN1N=NN[C@H]1[NH] | Cn1nn[nH]c1=N | 2.478519 |
62 | 3773 | CN1N=NOC1=N | CN1N=NO[C@@H]1[NH] | Cn1nnoc1=N | 47.5093 |
63 | 3831 | N=C1C=NNC=N1 | [NH]C1=NCNN=C1 | N=c1cn[nH]cn1 | 39.76283 |
64 | 3838 | N=C1N=CON=N1 | [NH][C][N]C=O.N#N | [NH]C1=N[N]OC=N1 | 50.99306 |
65 | 3842 | N=C1NN=CC=N1 | [NH]C1NCCNN1 | [NH]C1=NCC=NN1 | 22.58177 |
66 | 3885 | NC1=NOC(=N)N1 | [NH][C@@H]1ON=C(N1)N | Nc1noc(=N)[nH]1 | 5.839205 |
67 | 3886 | NC1=NOC(=N)O1 | [NH][C@H]1ON=C(O1)N | Nc1noc(=N)o1 | 24.15656 |
68 | 3891 | [NH3+]CC1=N[N-]N=N1 | NCc1nnn[nH]1 | [NH3]Cc1nnn[nH]1 | 24.79379 |
69 | 3895 | O=C1C=CON=N1 | [O][C][CH]C=O.N#N | O=c1cconn1 | 35.63872 |
70 | 3899 | O=C1N=CON=N1 | O=CN=C=O.N#N | O=c1nconn1 | 53.1476 |
71 | 3941 | OC1=NNC(=N)N1 | [NH][C@@H]1NC(=NN1)O | Oc1n[nH]c(=N)[nH]1 | 22.48692 |
72 | 3945 | OC1=NOC(=N)O1 | [NH][C@@H]1OC(=NO1)O | Oc1noc(=N)o1 | 24.61596 |
73 | 4010 | C[NH2+]CC(C=O)=N[O-] | CNC[C](C=O)N[O] | C[NH2]CC(=N[O])C=O | 32.62044 |
74 | 4232 | NC(=N)C(F)(F)F | NC(=N)C(F)(F)F | [NH]C(=[NH2])C(F)(F)F | 4.819105 |
75 | 4239 | N=C1NC(=N)C=CO1 | [NH][C@@H]1OCC=C(N1)[NH] | N=C1OCC=C(N1)[NH] | 2.303502 |
76 | 4240 | N=C1NC(=N)N=CO1 | [NH][C@H]1OC=N[C@@H](N1)[NH] | N=c1ncoc(=N)[nH]1 | 2.578808 |
77 | 4266 | CC1=NC(=N)N=CN1 | C[C@@H]1NC=NC(=N1)[NH] | Cc1nc(=N)nc[nH]1 | 2.409085 |
78 | 4267 | CC1=NC(=N)N=CO1 | CC1=N[C@@H](N=CO1)[NH] | Cc1nc(=N)nco1 | 40.09121 |
79 | 4276 | NC1=NC(=N)C=CO1 | N[C@H]1OC=CC(=N1)[NH] | Nc1nc(=N)cco1 | 2.383421 |
80 | 4277 | NC1=[NH+]C(=N)N=C[N-]1 | N[C@H]1N=CN=C(N1)[NH] | Nc1ncnc(=N)[nH]1 | 31.41432 |
81 | 4278 | NC1=NC(=N)N=CO1 | N[C@H]1OC=NC(=N1)[NH] | Nc1nc(=N)nco1 | 9.498572 |
82 | 4290 | OC1=NC(=N)C=CN1 | [NH]C1=N[C@H](NC=C1)O | OC1=NC(=CCN1)[NH] | 1.783895 |
83 | 4291 | OC1=NC(=N)C=CO1 | OC1=NC(=CCO1)[NH] | Oc1nc(=N)cco1 | 2.604106 |
84 | 4292 | OC1=NC(=N)N=CN1 | [NH]C1=N[C@@H](O)NC=N1 | Oc1nc(=N)nc[nH]1 | 2.484245 |
85 | 4293 | OC1=NC(=N)N=CO1 | [NH][C@@H]1N=C(O)OC=N1 | Oc1nc(=N)nco1 | 2.837341 |
86 | 4303 | CC1=NC(=N)NC=N1 | C[C@@H]1N=C([NH])NC=N1 | Cc1nc(=N)[nH]cn1 | 29.97388 |
87 | 4329 | OC1=NC(=N)NC=N1 | [NH]C1=NC(=NCN1)O | [NH]C1=N[C@@H](N=CN1)O | 2.240187 |
88 | 4392 | CC1=NC=CC(=N)O1 | [NH]C1=CCN=C(O1)C | Cc1nccc(=N)o1 | 39.31768 |
89 | 4395 | CC1=NC=NC(=N)N1 | C[C@H]1N=CN=C(N1)[NH] | Cc1ncnc(=N)[nH]1 | 2.387312 |
90 | 4396 | CC1=NC=NC(=N)O1 | C[C@@H]1N=CN=C(O1)[NH] | CC1=NCN=C(O1)[NH] | 2.736436 |
91 | 4422 | OC1=NC=CC(=N)N1 | [NH]C1=CCN=C(N1)O | Oc1nccc(=N)[nH]1 | 2.059161 |
92 | 4423 | OC1=NC=CC(=N)O1 | [NH]C1=CCN=C(O1)O | Oc1nccc(=N)o1 | 2.671334 |
93 | 4427 | OC1=NC=NC(=O)O1 | O=C=[N]=C[N]C(=O)O | Oc1ncnc(=O)o1 | 43.96562 |
94 | 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 |
95 | 4430 | CC1=C(C)OC(=N)O1 | [NH][C@@H]1OC(=C(O1)C)C | Cc1oc(=N)oc1C | 6.694668 |
96 | 4435 | CC1=C(N)OC(=N)N1 | [NH][C@@H]1NC(=C(O1)N)C | Nc1oc(=N)[nH]c1C | 9.892618 |
97 | 4436 | CC1=C(N)OC(=N)O1 | [NH][C@@H]1OC(=C(O1)C)N | N=c1oc(c(o1)C)N | 24.2827 |
98 | 4439 | CC1=C(O)NC(=N)O1 | [NH][C@@H]1NC(=C(O1)C)O | Cc1oc(=N)[nH]c1O | 2.217198 |
99 | 4441 | CC1=C(O)OC(=N)O1 | [NH][C@@H]1OC(=C(O1)C)O | N=c1oc(c(o1)C)O | 2.353085 |
100 | 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 |
101 | 4445 | NC1=C(N)OC(=N)O1 | [NH][C@@H]1OC(=C(O1)N)N | Nc1oc(=N)oc1N | 13.15412 |
102 | 4450 | NC1=C(O)OC(=N)N1 | [NH][C@@H]1NC(=C(O1)O)N | Oc1oc(=N)[nH]c1N | 2.177737 |
103 | 4451 | NC1=C(O)OC(=N)O1 | [NH][C@@H]1OC(=C(O1)N)O | N=c1oc(c(o1)N)O | 9.80434 |
104 | 4555 | CN1C=C(C)OC1=N | CC1=CN([C@H](O1)[NH])C | Cc1cn(c(=N)o1)C | 1.989097 |
105 | 4558 | CN1C=C(N)OC1=N | NC1=CN([C@@H](O1)[NH])C | Cn1cc(oc1=N)N | 2.15506 |
106 | 4561 | CN1C=C(O)OC1=N | CN1C=C(O[C@H]1[NH])O | Cn1cc(oc1=N)O | 2.270764 |
107 | 4607 | NC1=COC(=N)C=C1 | [NH]C1=CC=C(CO1)N | NC1=COC(=CC1)[NH] | 2.305794 |
108 | 4613 | OC1=CNC(=N)C=N1 | [NH]C1=CN=C(CN1)O | Oc1c[nH]c(=N)cn1 | 2.042197 |
109 | 4623 | CN1C=NC(=N)N=C1 | CN1CN=C(N=C1)[NH] | N=c1ncn(cn1)C | 2.761573 |
110 | 4625 | N=C1NC(=CO1)C#C | [NH][C@H]1NC(=CO1)C#C | N=c1occ([nH]1)C#C | 1.71052 |
111 | 4626 | N=C1NC=C(O1)C#C | [NH][C@@H]1NC=C(O1)C#C | N=c1oc(c[nH]1)C#C | 1.843883 |
112 | 4627 | N=C1NC=C(O1)C#N | [NH][C@@H]1NC=C(O1)C#N | N=c1oc(c[nH]1)C#N | 33.04949 |
113 | 4628 | N=C1OC=C(O1)C#C | [NH][C@@H]1OC(=CO1)C#C | N=c1oc(co1)C#C | 1.939296 |
114 | 4629 | N=C1OC=C(O1)C#N | [NH][C@@H]1OC(=CO1)C#N | N=c1oc(co1)C#N | 1.912968 |
115 | 4635 | N=C1NC=C(O1)C=O | [NH][C@@H]1NC=C(O1)C=O | N=c1oc(c[nH]1)C=O | 1.885485 |
116 | 4636 | N=C1OC=C(O1)C=O | [NH][C@@H]1OC(=CO1)C=O | N=c1oc(co1)C=O | 1.965683 |
117 | 4807 | [NH3+]CC1=CC([O-])=CO1 | O=C1[CH]OC(=C)[CH]1.N | [NH3]Cc1cc(co1)[O] | 43.95153 |
118 | 4871 | [NH3+]CC1=CC=C([O-])O1 | C=C1C=CC(=O)O1.N | [NH3]CC1=C[CH]C(=O)O1 | 27.38015 |
119 | 4872 | [NH3+]CC1=CN=C([O-])O1 | C=C1C=NC(=O)O1.N | [NH3]Cc1c[nH]c(=O)o1 | 26.76632 |
120 | 4876 | CCC1=CNC(=N)O1 | CCC1=CN[C@H](O1)[NH] | CCc1c[nH]c(=N)o1 | 2.67406 |
121 | 4879 | CCC1=COC(=N)N1 | CCC1=CO[C@H](N1)[NH] | CCc1coc(=N)[nH]1 | 1.976975 |
122 | 4880 | CCC1=COC(=N)O1 | CCC1=CO[C@H](O1)[NH] | CCc1coc(=N)o1 | 2.814395 |
123 | 4883 | CNC1=CNC(=N)O1 | CNC1=CN[C@@H](O1)[NH] | CNc1c[nH]c(=N)o1 | 2.494312 |
124 | 4885 | CNC1=COC(=N)O1 | CNC1=CO[C@@H](O1)[NH] | CNc1coc(=N)o1 | 2.7396 |
125 | 4888 | COC1=CNC(=N)O1 | COC1=CN[C@@H](O1)[NH] | COc1c[nH]c(=N)o1 | 2.580442 |
126 | 4891 | COC1=COC(=N)N1 | COC1=CO[C@H](N1)[NH] | COc1coc(=N)[nH]1 | 42.07659 |
127 | 4892 | COC1=COC(=N)O1 | COC1=CO[C@H](O1)[NH] | COc1coc(=N)o1 | 2.539748 |
128 | 4895 | OCC1=CNC(=N)O1 | [NH][C@@H]1NC=C(O1)CO | OCc1c[nH]c(=N)o1 | 2.691705 |
129 | 4898 | OCC1=COC(=N)N1 | [NH][C@@H]1NC(=CO1)CO | OCc1coc(=N)[nH]1 | 9.840714 |
130 | 4899 | OCC1=COC(=N)O1 | [NH][C@H]1OC(=CO1)CO | OCc1coc(=N)o1 | 6.713877 |
131 | 4939 | [NH3+]CC1=COC([O-])=C1 | NCC1=COC(=O)C1 | [NH3]CC1=COC(=O)[CH]1 | 7.742121 |
132 | 4940 | [NH3+]CC1=COC([O-])=N1 | NCc1coc(=O)[nH]1 | [NH3]CC1=NC(=O)O[CH]1 | 7.881709 |
133 | 4997 | CC1=CN=COC1=N | CC1=C([NH])OC=NC1 | Cc1cncoc1=N | 2.523043 |
134 | 5003 | NC1=CC=COC1=N | [NH]C1=C(N)CC=CO1 | N=c1occcc1N | 7.568133 |
135 | 5006 | NC1=CN=COC1=N | [NH]C1=C(N)CN=CO1 | Nc1cncoc1=N | 7.589966 |
136 | 5011 | OC1=CC=COC1=N | OC1=C([NH])OC=CC1 | N=c1occcc1O | 2.850392 |
137 | 5013 | OC1=CN=CNC1=N | OC1=C([NH])NC=NC1 | Oc1cnc[nH]c1=N | 26.34572 |
138 | 5014 | OC1=CN=COC1=N | OC1=C([NH])OC=NC1 | Oc1cncoc1=N | 6.594616 |
139 | 5016 | OC1=NC=CNC1=N | [NH]C1=C(O)N=CCN1 | N=c1[nH]ccnc1O | 1.981295 |
140 | 5020 | CC1=CNC=NC1=N | CC1=CNCN=C1[NH] | CC1=C([NH])N=CNC1 | 1.930144 |
141 | 5023 | CC1=COC=NC1=N | CC1=C([NH])N=COC1 | Cc1cocnc1=N | 1.834324 |
142 | 5026 | NC1=CNC=NC1=N | [NH]C1=NCNC=C1N | [NH]C1=C(N)CNC=N1 | 9.933395 |
143 | 5032 | OC1=CNC=NC1=N | OC1=CNCN=C1[NH] | OC1=C([NH])N=CNC1 | 34.03142 |
144 | 5034 | [O-]C1=COC=CC1=[NH2+] | N[C]1C=CO[CH]C1=O | NC1=CCOC=C1[O] | 4.400425 |
145 | 5040 | CN1C=NC=NC1=N | CN1CN=CN=C1[NH] | Cn1cncnc1=N | 2.263643 |
146 | 5100 | CN1C(=N)OC=C1C | CN1[C@H]([NH])OC=C1C | Cn1c(C)coc1=N | 1.773153 |
147 | 5101 | CN1C(=N)OC=C1O | CN1[C@H]([NH])OC=C1O | Cn1c(O)coc1=N | 2.32449 |
148 | 5279 | NC(=N)C1=CC=CO1 | NC(=N)c1ccco1 | [NH]C(=[NH2])c1ccco1 | 14.67638 |
149 | 5280 | NC(=N)C1=CN=CO1 | NC(=N)c1cnco1 | [NH]C(=[NH2])c1cnco1 | 10.10054 |
150 | 5281 | NC(=N)C1=NC=CO1 | NC(=N)c1ncco1 | [NH]C(=[NH2])c1ncco1 | 2.191705 |
151 | 5292 | NC(=N)C1=COC=N1 | NC(=N)c1cocn1 | [NH]C(=[NH2])c1cocn1 | 2.246388 |
152 | 5367 | CN=C1C=CNC=N1 | C[N]C1=NCNC=C1 | C[N]C1=CCNC=N1 | 24.90071 |
153 | 5370 | CN=C1N=CNC=N1 | C[N]C1=NCNC=N1 | CN=c1nc[nH]cn1 | 48.11893 |
154 | 5373 | CN=C1NC=NC=N1 | C[N]C1=NC=NCN1 | CN=c1ncnc[nH]1 | 2.742095 |
155 | 5374 | CN=C1OC=CC=C1 | C[N]C1=CCC=CO1 | CN=c1cccco1 | 7.507562 |
156 | 5418 | N=C1NC=CN1C=O | [NH][C@@H]1NC=CN1C=O | N=c1[nH]ccn1C=O | 1.991999 |
157 | 5419 | N=C1OC=CN1C=O | [NH][C@@H]1OC=CN1C=O | N=c1occn1C=O | 2.000812 |
158 | 5557 | [NH3+]CC1=C([O-])C=CO1 | C=C1OC=CC1=O.N | [NH3]Cc1occc1[O] | 35.49056 |
159 | 5598 | [NH3+]CC1=C([O-])OC=C1 | NCc1ccoc1O | [NH3]C[C]1C=COC1=O | 8.191265 |
160 | 5599 | [NH3+]CC1=C([O-])OC=N1 | O=C1OC=NC1=C.N | [NH3]C[C]1N=COC1=O | 25.208 |
161 | 5631 | [NH3+]CC1=COC=C1[O-] | NCc1cocc1O | [NH3]Cc1cocc1[O] | 7.967447 |
162 | 5642 | CCN1C=COC1=N | CCN1C=CO[C@H]1[NH] | CCn1ccoc1=N | 1.687344 |
163 | 5730 | N=C1OC=C2CCN12 | [NH][C@@H]1OC[C@@H]2N1CC2 | N=C1O[CH][C]2N1CC2 | 7.304731 |
164 | 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 |
165 | 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 |
166 | 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 |
167 | 6036 | CC([NH3+])(CO)C([O-])=O | OC[C@](C(=O)O)(N)C | OC[C@](C(=O)[O])([NH3])C | 14.40019 |
168 | 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 |
169 | 6041 | CCC(C)([NH3+])C([O-])=O | C[C@](C(=O)O)(CC)N | C[C@](C(=O)[O])(CC)[NH3] | 14.61999 |
170 | 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 |
171 | 6061 | CC(N)=[NH+]CC([O-])=O | OC(=O)CN=C(N)C | CC(=[NH2])NCC(=O)[O] | 6.511813 |
172 | 6062 | NC(N)=[NH+]CC([O-])=O | OC(=O)CN=C(N)N | NC(=[NH2])NCC(=O)[O] | 8.781085 |
173 | 6063 | CC(=[NH2+])NCC([O-])=O | OC(=O)CN=C(N)C | CC(=[NH2])NCC(=O)[O] | 8.905279 |
174 | 6073 | NC(=[NH2+])CCC([O-])=O | NC(=N)CCC(=O)O | NC(=[NH2])CCC(=O)[O] | 17.68927 |
175 | 6074 | NC(=[NH2+])NCC([O-])=O | OC(=O)CN=C(N)N | NC(=[NH2])NCC(=O)[O] | 9.173588 |
176 | 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 |
177 | 6093 | CC(C)[NH2+]CC([O-])=O | CC(NCC(=O)O)C | CC([NH2]CC(=O)[O])C | 10.75029 |
178 | 6096 | CC([NH3+])CCC([O-])=O | C[C@H](CCC(=O)O)N | C[C@H](CCC(=O)[O])[NH3] | 16.50713 |
179 | 6103 | C[NH+](C)CCC([O-])=O | CN(CCC(=O)O)C | C[NH](CCC(=O)[O])C | 16.44283 |
180 | 6245 | NC(=N)NC(=O)C#C | NC(=N)NC(=O)C#C | [NH]C(=[NH2])NC(=O)C#C | 11.34422 |
181 | 6253 | NC(=N)NC(=O)C=O | NC(=N)NC(=O)C=O | [NH]C(=[NH2])NC(=O)C=O | 8.997913 |
182 | 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 |
183 | 6324 | CN(CC([O-])=O)C=[NH2+] | CN1CC(=O)O[C@H]1N | CN(C=[NH2])CC(=O)[O] | 23.13316 |
184 | 6330 | C[NH+]=C(N)CC([O-])=O | CNC(=[NH2])[CH2].O=C=O | CNC(=[NH2])CC(=O)[O] | 21.36736 |
185 | 6344 | CCC(=O)NC(N)=N | CCC(=O)NC(=N)N | CCC(=O)NC(=[NH2])[NH] | 11.72798 |
186 | 6346 | CNC(=[NH2+])CC([O-])=O | CNC(=[NH2])[CH2].O=C=O | CNC(=[NH2])CC(=O)[O] | 32.18605 |
187 | 6358 | COC(=O)NC(N)=N | COC(=O)NC(=N)N | COC(=O)NC(=[NH2])[NH] | 21.71021 |
188 | 6360 | NC(=N)NC(=O)CO | NC(=N)NC(=O)CO | [NH]C(=[NH2])NC(=O)CO | 12.48623 |
189 | 6385 | CC(C[NH3+])CC([O-])=O | C[C@@H](CN)CC(=O)O | C[C@@H](C[NH3])CC(=O)[O] | 22.62574 |
190 | 6398 | CCC([NH3+])CC([O-])=O | CC[C@H](CC(=O)O)N | CC[C@H](CC(=O)[O])[NH3] | 8.232232 |
191 | 6401 | CC[NH+](C)CC([O-])=O | CN(CC)CC(=O)O | C[NH](CC)CC(=O)[O] | 11.56161 |
192 | 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 |
193 | 6406 | [NH3+]C(CO)CC([O-])=O | OC[C@@H](CC(=O)O)N | OC[C@@H](CC(=O)[O])[NH3] | 8.050372 |
194 | 6407 | NCC([NH3+])CC([O-])=O | N[C@H](CN)CC(=O)O | [NH3][C@H](CN)CC(=O)[O] | 8.640539 |
195 | 6408 | [NH3+]CC(O)CC([O-])=O | NC[C@H](CC(=O)O)O | [NH3]C[C@H](CC(=O)[O])O | 46.86399 |
196 | 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 |
197 | 6497 | [NH3+]C1(CC([O-])=O)CC1 | OC(=O)CC1(N)CC1 | [O]C(=O)CC1([NH3])CC1 | 9.444906 |
198 | 6665 | [O-]C(=O)C[NH2+]CC#C | C#CCNCC(=O)O | C#CC[NH2]CC(=O)[O] | 9.267239 |
199 | 6684 | [O-]C(=O)C[NH2+]CC=O | O=CCNCC(=O)O | O=CC[NH2]CC(=O)[O] | 9.841095 |
200 | 6723 | C[NH+]=CNCC([O-])=O | CNC=NCC(=O)O | CN[CH]NCC(=O)[O] | 6.647155 |
201 | 6726 | NC=[NH+]CCC([O-])=O | N[C]NCCC(=O)O | [O]C(=O)CCNC=[NH2] | 27.07776 |
202 | 6733 | [NH3+]CC#CCC([O-])=O | [CH2]C#C[CH2].O=C=O.N | [NH3]CC#CCC(=O)[O] | 25.72257 |