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uncharacterized.csv

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3055 lines (3055 loc) · 240 KB
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IndexGDB17 SMILESSMILES for B3LYP XYZSMILES for Corina generated XYZD_IJ
2
58NC(=N)C#NNC(=N)C#N[NH]C(=[NH2])C#N6.036217
3
61NC(=N)C=ONC(=N)C=O[NH]C(=[NH2])C=O5.631463
4
80[NH3+]CC([O-])=ONCC(=O)O[NH3]CC(=O)[O]10.0936
5
185N=C1NC=CO1[NH][C@@H]1NC=CO1N=c1occ[nH]11.5884
6
186N=C1OC=CO1[NH][C@@H]1OC=CO1N=c1occo11.78504
7
245NC(=N)NC=ONC(=N)NC=O[NH]C(=[NH2])NC=O4.503399
8
267C[NH2+]CC([O-])=OCNCC(=O)OC[NH2]CC(=O)[O]8.290945
9
280CC(=O)C(N)=NNC(=N)C(=O)C[NH]C(=[NH2])C(=O)C10.12159
10
286CC([NH3+])C([O-])=OC[C@H](C(=O)O)NC[C@H](C(=O)[O])[NH3]12.34491
11
752N=C1NC=NO1[NH][C@H]1NC=NO1N=c1onc[nH]15.453974
12
753N=C1NN=NN1[NH][C@@H]1NN=NN1N=c1[nH]nn[nH]11.969069
13
754N=C1OC=NO1[NH][C@@H]1ON=CO1N=c1onco15.516224
14
755N=C1ON=NO1[NH][C@@H]1ON=NO1N=c1onno15.162241
15
881CC1=CNC(=N)O1CC1=CN[C@@H](O1)[NH]Cc1c[nH]c(=N)o12.128639
16
884CC1=COC(=N)N1CC1=CO[C@@H](N1)[NH]Cc1coc(=N)[nH]11.658691
17
885CC1=COC(=N)O1CC1=CO[C@H](O1)[NH]Cc1coc(=N)o12.221851
18
888NC1=CNC(=N)O1[NH][C@@H]1NC=C(O1)NNc1c[nH]c(=N)o12.178052
19
891NC1=COC(=N)O1[NH][C@@H]1OC=C(O1)NNc1coc(=N)o12.137957
20
894OC1=CNC(=N)O1[NH][C@H]1NC=C(O1)OOc1c[nH]c(=N)o12.276974
21
897OC1=COC(=N)N1[NH][C@H]1NC(=CO1)OOc1coc(=N)[nH]11.736408
22
898OC1=COC(=N)O1[NH][C@H]1OC(=CO1)OOc1coc(=N)o12.413544
23
906N=C1C=COC=N1[NH]C1=CCOC=N1N=c1ccocn11.854791
24
907N=C1N=CNC=N1[NH]C1=NCNC=N1N=c1nc[nH]cn122.33349
25
908N=C1N=COC=N1[NH][C@@H]1N=COC=N1N=c1ncocn121.21309
26
914N=C1NC=NC=N1[NH]C1=NC=NCN1N=c1ncnc[nH]17.051838
27
1003CN1C=COC1=NCN1C=CO[C@@H]1[NH]Cn1ccoc1=N7.747874
28
1102CC(C)([NH3+])C([O-])=OOC(=O)C(N)(C)C[O]C(=O)C([NH3])(C)C13.85569
29
1115CC(=O)NC(N)=NNC(=N)NC(=O)C[NH]C(=[NH2])NC(=O)C11.23965
30
1117NC(=[NH2+])CC([O-])=O[CH2]C(=[NH2])N.O=C=ONC(=[NH2])CC(=O)[O]22.27789
31
1126CC([NH3+])CC([O-])=OC[C@H](CC(=O)O)NC[C@H](CC(=O)[O])[NH3]7.726201
32
1129C[NH+](C)CC([O-])=OCN(CC(=O)O)CC[NH](CC(=O)[O])C10.70834
33
1232[O-]C(=O)CNC=[NH2+]NC=NCC(=O)O[O]C(=O)CNC=[NH2]36.5057
34
1259NC=[NH+]CC([O-])=ONC=NCC(=O)O[O]C(=O)CNC=[NH2]36.24233
35
1265[NH3+]CC#CC([O-])=ONCC#CC(=O)O[NH3]CC#CC(=O)[O]10.17933
36
1281CC[NH2+]CC([O-])=OCCNCC(=O)OCC[NH2]CC(=O)[O]9.170403
37
1284C[NH2+]CCC([O-])=OCNCCC(=O)OC[NH2]CCC(=O)[O]14.01778
38
1290[NH3+]CCCC([O-])=ONCCCC(=O)O[NH3]CCCC(=O)[O]18.66856
39
1584NC(=N)C(=O)C#CNC(=N)C(=O)C#C[NH]C(=[NH2])C(=O)C#C1.895287
40
1585NC(=N)C(=O)C#NNC(=N)C(=O)C#N[NH]C(=[NH2])C(=O)C#N1.81107
41
1588NC(=N)C(=O)C=ONC(=N)C(=O)C=O[NH]C(=[NH2])C(=O)C=O1.779035
42
1596NC(=N)C(O)C#NNC(=N)[C@H](C#N)O[NH]C(=[NH2])[C@H](C#N)O7.136924
43
1600[NH3+]C(C#C)C([O-])=ON[C@H](C(=O)O)C#C[NH3][C@H](C(=O)[O])C#C13.2715
44
1637CN(C=O)C(N)=NCN(C(=N)N)C=OCN(C(=[NH2])[NH])C=O7.794703
45
1645CCC(=O)C(N)=NCCC(=O)C(=N)NCCC(=O)C(=[NH2])[NH]2.137097
46
1652COC(=O)C(N)=NCOC(=O)C(=N)NCOC(=O)C(=[NH2])[NH]2.198262
47
1654NC(=N)C(=O)CONC(=N)C(=O)CO[NH]C(=[NH2])C(=O)CO2.031947
48
1675CCC([NH3+])C([O-])=OCC[C@H](C(=O)O)NCC[C@H](C(=O)[O])[NH3]13.06905
49
1680C[NH2+]C(C)C([O-])=OC[C@@H](C(=O)O)NCC[C@@H](C(=O)[O])[NH2]C13.91961
50
1684[NH3+]C(CO)C([O-])=OOC[C@@H](C(=O)O)NOC[C@@H](C(=O)[O])[NH3]13.85054
51
1685NC(C[NH3+])C([O-])=ON[C@H](C(=O)O)CNN[C@H](C(=O)[O])C[NH3]17.24594
52
1686[NH3+]CC(O)C([O-])=ONC[C@H](C(=O)O)O[NH3]C[C@H](C(=O)[O])O14.43758
53
1806[NH3+]C1(CC1)C([O-])=OOC(=O)C1(N)CC1[O]C(=O)C1([NH3])CC17.127893
54
1994[O-]C(=O)CC1C[NH2+]1OC(=O)C[C@H]1CN1[O]C(=O)C[C@H]1C[NH2]17.843359
55
2356[O-]C(=O)C1CC[NH2+]1OC(=O)[C@H]1CCN1[O]C(=O)[C@H]1CC[NH2]17.171507
56
2357[O-]C(=O)C1C[NH2+]C1OC(=O)C1CNC1[O]C(=O)C1C[NH2]C112.60798
57
2386[NH3+]C1CC1C([O-])=ON[C@H]1C[C@H]1C(=O)O[NH3][C@H]1C[C@H]1C(=O)[O]8.873122
58
3704CC1=NOC(=N)O1CC1=NO[C@@H](O1)[NH]Cc1noc(=N)o123.19828
59
3751CN1C=NOC1=NCN1C=NO[C@@H]1[NH]Cn1cnoc1=N32.97848
60
3763CN1N=COC1=NCN1[C@H]([NH])OC=N1Cn1ncoc1=N1.804659
61
3771CN1N=NNC1=NCN1N=NN[C@H]1[NH]Cn1nn[nH]c1=N2.478519
62
3773CN1N=NOC1=NCN1N=NO[C@@H]1[NH]Cn1nnoc1=N47.5093
63
3831N=C1C=NNC=N1[NH]C1=NCNN=C1N=c1cn[nH]cn139.76283
64
3838N=C1N=CON=N1[NH][C][N]C=O.N#N[NH]C1=N[N]OC=N150.99306
65
3842N=C1NN=CC=N1[NH]C1NCCNN1[NH]C1=NCC=NN122.58177
66
3885NC1=NOC(=N)N1[NH][C@@H]1ON=C(N1)NNc1noc(=N)[nH]15.839205
67
3886NC1=NOC(=N)O1[NH][C@H]1ON=C(O1)NNc1noc(=N)o124.15656
68
3891[NH3+]CC1=N[N-]N=N1NCc1nnn[nH]1[NH3]Cc1nnn[nH]124.79379
69
3895O=C1C=CON=N1[O][C][CH]C=O.N#NO=c1cconn135.63872
70
3899O=C1N=CON=N1O=CN=C=O.N#NO=c1nconn153.1476
71
3941OC1=NNC(=N)N1[NH][C@@H]1NC(=NN1)OOc1n[nH]c(=N)[nH]122.48692
72
3945OC1=NOC(=N)O1[NH][C@@H]1OC(=NO1)OOc1noc(=N)o124.61596
73
4010C[NH2+]CC(C=O)=N[O-]CNC[C](C=O)N[O]C[NH2]CC(=N[O])C=O32.62044
74
4232NC(=N)C(F)(F)FNC(=N)C(F)(F)F[NH]C(=[NH2])C(F)(F)F4.819105
75
4239N=C1NC(=N)C=CO1[NH][C@@H]1OCC=C(N1)[NH]N=C1OCC=C(N1)[NH]2.303502
76
4240N=C1NC(=N)N=CO1[NH][C@H]1OC=N[C@@H](N1)[NH]N=c1ncoc(=N)[nH]12.578808
77
4266CC1=NC(=N)N=CN1C[C@@H]1NC=NC(=N1)[NH]Cc1nc(=N)nc[nH]12.409085
78
4267CC1=NC(=N)N=CO1CC1=N[C@@H](N=CO1)[NH]Cc1nc(=N)nco140.09121
79
4276NC1=NC(=N)C=CO1N[C@H]1OC=CC(=N1)[NH]Nc1nc(=N)cco12.383421
80
4277NC1=[NH+]C(=N)N=C[N-]1N[C@H]1N=CN=C(N1)[NH]Nc1ncnc(=N)[nH]131.41432
81
4278NC1=NC(=N)N=CO1N[C@H]1OC=NC(=N1)[NH]Nc1nc(=N)nco19.498572
82
4290OC1=NC(=N)C=CN1[NH]C1=N[C@H](NC=C1)OOC1=NC(=CCN1)[NH]1.783895
83
4291OC1=NC(=N)C=CO1OC1=NC(=CCO1)[NH]Oc1nc(=N)cco12.604106
84
4292OC1=NC(=N)N=CN1[NH]C1=N[C@@H](O)NC=N1Oc1nc(=N)nc[nH]12.484245
85
4293OC1=NC(=N)N=CO1[NH][C@@H]1N=C(O)OC=N1Oc1nc(=N)nco12.837341
86
4303CC1=NC(=N)NC=N1C[C@@H]1N=C([NH])NC=N1Cc1nc(=N)[nH]cn129.97388
87
4329OC1=NC(=N)NC=N1[NH]C1=NC(=NCN1)O[NH]C1=N[C@@H](N=CN1)O2.240187
88
4392CC1=NC=CC(=N)O1[NH]C1=CCN=C(O1)CCc1nccc(=N)o139.31768
89
4395CC1=NC=NC(=N)N1C[C@H]1N=CN=C(N1)[NH]Cc1ncnc(=N)[nH]12.387312
90
4396CC1=NC=NC(=N)O1C[C@@H]1N=CN=C(O1)[NH]CC1=NCN=C(O1)[NH]2.736436
91
4422OC1=NC=CC(=N)N1[NH]C1=CCN=C(N1)OOc1nccc(=N)[nH]12.059161
92
4423OC1=NC=CC(=N)O1[NH]C1=CCN=C(O1)OOc1nccc(=N)o12.671334
93
4427OC1=NC=NC(=O)O1O=C=[N]=C[N]C(=O)OOc1ncnc(=O)o143.96562
94
4429CC1=C(C)OC(=N)N1[NH][C@H]1OC(=C(N1)C)CN=c1[nH]c(c(o1)C)C2.169616
95
4430CC1=C(C)OC(=N)O1[NH][C@@H]1OC(=C(O1)C)CCc1oc(=N)oc1C6.694668
96
4435CC1=C(N)OC(=N)N1[NH][C@@H]1NC(=C(O1)N)CNc1oc(=N)[nH]c1C9.892618
97
4436CC1=C(N)OC(=N)O1[NH][C@@H]1OC(=C(O1)C)NN=c1oc(c(o1)C)N24.2827
98
4439CC1=C(O)NC(=N)O1[NH][C@@H]1NC(=C(O1)C)OCc1oc(=N)[nH]c1O2.217198
99
4441CC1=C(O)OC(=N)O1[NH][C@@H]1OC(=C(O1)C)ON=c1oc(c(o1)C)O2.353085
100
4444NC1=C(N)OC(=N)N1[NH][C@@H]1OC(=C(N1)N)NN=c1[nH]c(c(o1)N)N9.911494
101
4445NC1=C(N)OC(=N)O1[NH][C@@H]1OC(=C(O1)N)NNc1oc(=N)oc1N13.15412
102
4450NC1=C(O)OC(=N)N1[NH][C@@H]1NC(=C(O1)O)NOc1oc(=N)[nH]c1N2.177737
103
4451NC1=C(O)OC(=N)O1[NH][C@@H]1OC(=C(O1)N)ON=c1oc(c(o1)N)O9.80434
104
4555CN1C=C(C)OC1=NCC1=CN([C@H](O1)[NH])CCc1cn(c(=N)o1)C1.989097
105
4558CN1C=C(N)OC1=NNC1=CN([C@@H](O1)[NH])CCn1cc(oc1=N)N2.15506
106
4561CN1C=C(O)OC1=NCN1C=C(O[C@H]1[NH])OCn1cc(oc1=N)O2.270764
107
4607NC1=COC(=N)C=C1[NH]C1=CC=C(CO1)NNC1=COC(=CC1)[NH]2.305794
108
4613OC1=CNC(=N)C=N1[NH]C1=CN=C(CN1)OOc1c[nH]c(=N)cn12.042197
109
4623CN1C=NC(=N)N=C1CN1CN=C(N=C1)[NH]N=c1ncn(cn1)C2.761573
110
4625N=C1NC(=CO1)C#C[NH][C@H]1NC(=CO1)C#CN=c1occ([nH]1)C#C1.71052
111
4626N=C1NC=C(O1)C#C[NH][C@@H]1NC=C(O1)C#CN=c1oc(c[nH]1)C#C1.843883
112
4627N=C1NC=C(O1)C#N[NH][C@@H]1NC=C(O1)C#NN=c1oc(c[nH]1)C#N33.04949
113
4628N=C1OC=C(O1)C#C[NH][C@@H]1OC(=CO1)C#CN=c1oc(co1)C#C1.939296
114
4629N=C1OC=C(O1)C#N[NH][C@@H]1OC(=CO1)C#NN=c1oc(co1)C#N1.912968
115
4635N=C1NC=C(O1)C=O[NH][C@@H]1NC=C(O1)C=ON=c1oc(c[nH]1)C=O1.885485
116
4636N=C1OC=C(O1)C=O[NH][C@@H]1OC(=CO1)C=ON=c1oc(co1)C=O1.965683
117
4807[NH3+]CC1=CC([O-])=CO1O=C1[CH]OC(=C)[CH]1.N[NH3]Cc1cc(co1)[O]43.95153
118
4871[NH3+]CC1=CC=C([O-])O1C=C1C=CC(=O)O1.N[NH3]CC1=C[CH]C(=O)O127.38015
119
4872[NH3+]CC1=CN=C([O-])O1C=C1C=NC(=O)O1.N[NH3]Cc1c[nH]c(=O)o126.76632
120
4876CCC1=CNC(=N)O1CCC1=CN[C@H](O1)[NH]CCc1c[nH]c(=N)o12.67406
121
4879CCC1=COC(=N)N1CCC1=CO[C@H](N1)[NH]CCc1coc(=N)[nH]11.976975
122
4880CCC1=COC(=N)O1CCC1=CO[C@H](O1)[NH]CCc1coc(=N)o12.814395
123
4883CNC1=CNC(=N)O1CNC1=CN[C@@H](O1)[NH]CNc1c[nH]c(=N)o12.494312
124
4885CNC1=COC(=N)O1CNC1=CO[C@@H](O1)[NH]CNc1coc(=N)o12.7396
125
4888COC1=CNC(=N)O1COC1=CN[C@@H](O1)[NH]COc1c[nH]c(=N)o12.580442
126
4891COC1=COC(=N)N1COC1=CO[C@H](N1)[NH]COc1coc(=N)[nH]142.07659
127
4892COC1=COC(=N)O1COC1=CO[C@H](O1)[NH]COc1coc(=N)o12.539748
128
4895OCC1=CNC(=N)O1[NH][C@@H]1NC=C(O1)COOCc1c[nH]c(=N)o12.691705
129
4898OCC1=COC(=N)N1[NH][C@@H]1NC(=CO1)COOCc1coc(=N)[nH]19.840714
130
4899OCC1=COC(=N)O1[NH][C@H]1OC(=CO1)COOCc1coc(=N)o16.713877
131
4939[NH3+]CC1=COC([O-])=C1NCC1=COC(=O)C1[NH3]CC1=COC(=O)[CH]17.742121
132
4940[NH3+]CC1=COC([O-])=N1NCc1coc(=O)[nH]1[NH3]CC1=NC(=O)O[CH]17.881709
133
4997CC1=CN=COC1=NCC1=C([NH])OC=NC1Cc1cncoc1=N2.523043
134
5003NC1=CC=COC1=N[NH]C1=C(N)CC=CO1N=c1occcc1N7.568133
135
5006NC1=CN=COC1=N[NH]C1=C(N)CN=CO1Nc1cncoc1=N7.589966
136
5011OC1=CC=COC1=NOC1=C([NH])OC=CC1N=c1occcc1O2.850392
137
5013OC1=CN=CNC1=NOC1=C([NH])NC=NC1Oc1cnc[nH]c1=N26.34572
138
5014OC1=CN=COC1=NOC1=C([NH])OC=NC1Oc1cncoc1=N6.594616
139
5016OC1=NC=CNC1=N[NH]C1=C(O)N=CCN1N=c1[nH]ccnc1O1.981295
140
5020CC1=CNC=NC1=NCC1=CNCN=C1[NH]CC1=C([NH])N=CNC11.930144
141
5023CC1=COC=NC1=NCC1=C([NH])N=COC1Cc1cocnc1=N1.834324
142
5026NC1=CNC=NC1=N[NH]C1=NCNC=C1N[NH]C1=C(N)CNC=N19.933395
143
5032OC1=CNC=NC1=NOC1=CNCN=C1[NH]OC1=C([NH])N=CNC134.03142
144
5034[O-]C1=COC=CC1=[NH2+]N[C]1C=CO[CH]C1=ONC1=CCOC=C1[O]4.400425
145
5040CN1C=NC=NC1=NCN1CN=CN=C1[NH]Cn1cncnc1=N2.263643
146
5100CN1C(=N)OC=C1CCN1[C@H]([NH])OC=C1CCn1c(C)coc1=N1.773153
147
5101CN1C(=N)OC=C1OCN1[C@H]([NH])OC=C1OCn1c(O)coc1=N2.32449
148
5279NC(=N)C1=CC=CO1NC(=N)c1ccco1[NH]C(=[NH2])c1ccco114.67638
149
5280NC(=N)C1=CN=CO1NC(=N)c1cnco1[NH]C(=[NH2])c1cnco110.10054
150
5281NC(=N)C1=NC=CO1NC(=N)c1ncco1[NH]C(=[NH2])c1ncco12.191705
151
5292NC(=N)C1=COC=N1NC(=N)c1cocn1[NH]C(=[NH2])c1cocn12.246388
152
5367CN=C1C=CNC=N1C[N]C1=NCNC=C1C[N]C1=CCNC=N124.90071
153
5370CN=C1N=CNC=N1C[N]C1=NCNC=N1CN=c1nc[nH]cn148.11893
154
5373CN=C1NC=NC=N1C[N]C1=NC=NCN1CN=c1ncnc[nH]12.742095
155
5374CN=C1OC=CC=C1C[N]C1=CCC=CO1CN=c1cccco17.507562
156
5418N=C1NC=CN1C=O[NH][C@@H]1NC=CN1C=ON=c1[nH]ccn1C=O1.991999
157
5419N=C1OC=CN1C=O[NH][C@@H]1OC=CN1C=ON=c1occn1C=O2.000812
158
5557[NH3+]CC1=C([O-])C=CO1C=C1OC=CC1=O.N[NH3]Cc1occc1[O]35.49056
159
5598[NH3+]CC1=C([O-])OC=C1NCc1ccoc1O[NH3]C[C]1C=COC1=O8.191265
160
5599[NH3+]CC1=C([O-])OC=N1O=C1OC=NC1=C.N[NH3]C[C]1N=COC1=O25.208
161
5631[NH3+]CC1=COC=C1[O-]NCc1cocc1O[NH3]Cc1cocc1[O]7.967447
162
5642CCN1C=COC1=NCCN1C=CO[C@H]1[NH]CCn1ccoc1=N1.687344
163
5730N=C1OC=C2CCN12[NH][C@@H]1OC[C@@H]2N1CC2N=C1O[CH][C]2N1CC27.304731
164
6006CC([NH3+])(C#C)C([O-])=OC[C@](C(=O)O)(C#C)NC[C@](C(=O)[O])(C#C)[NH3]14.56729
165
6009CC(O)(C#N)C(N)=NC[C@](C(=N)N)(C#N)OC[C@](C(=[NH2])[NH])(C#N)O6.804084
166
6035CC(N)(C[NH3+])C([O-])=OC[C@](C(=O)O)(CN)NC[C@](C(=O)[O])(C[NH3])N15.13502
167
6036CC([NH3+])(CO)C([O-])=OOC[C@](C(=O)O)(N)COC[C@](C(=O)[O])([NH3])C14.40019
168
6037CC(O)(C[NH3+])C([O-])=OC[C@](C(=O)O)(CN)OC[C@](C(=O)[O])(C[NH3])O15.81947
169
6041CCC(C)([NH3+])C([O-])=OC[C@](C(=O)O)(CC)NC[C@](C(=O)[O])(CC)[NH3]14.61999
170
6044C[NH2+]C(C)(C)C([O-])=OCNC(C(=O)O)(C)CC[NH2]C(C(=O)[O])(C)C15.22085
171
6061CC(N)=[NH+]CC([O-])=OOC(=O)CN=C(N)CCC(=[NH2])NCC(=O)[O]6.511813
172
6062NC(N)=[NH+]CC([O-])=OOC(=O)CN=C(N)NNC(=[NH2])NCC(=O)[O]8.781085
173
6063CC(=[NH2+])NCC([O-])=OOC(=O)CN=C(N)CCC(=[NH2])NCC(=O)[O]8.905279
174
6073NC(=[NH2+])CCC([O-])=ONC(=N)CCC(=O)ONC(=[NH2])CCC(=O)[O]17.68927
175
6074NC(=[NH2+])NCC([O-])=OOC(=O)CN=C(N)NNC(=[NH2])NCC(=O)[O]9.173588
176
6081CC([NH3+])C#CC([O-])=OC[C@H](C#CC(=O)O)NC[C@H](C#CC(=O)[O])[NH3]10.95945
177
6093CC(C)[NH2+]CC([O-])=OCC(NCC(=O)O)CCC([NH2]CC(=O)[O])C10.75029
178
6096CC([NH3+])CCC([O-])=OC[C@H](CCC(=O)O)NC[C@H](CCC(=O)[O])[NH3]16.50713
179
6103C[NH+](C)CCC([O-])=OCN(CCC(=O)O)CC[NH](CCC(=O)[O])C16.44283
180
6245NC(=N)NC(=O)C#CNC(=N)NC(=O)C#C[NH]C(=[NH2])NC(=O)C#C11.34422
181
6253NC(=N)NC(=O)C=ONC(=N)NC(=O)C=O[NH]C(=[NH2])NC(=O)C=O8.997913
182
6314[NH3+]C(CC([O-])=O)C#CN[C@H](C#C)CC(=O)O[NH3][C@H](C#C)CC(=O)[O]7.406751
183
6324CN(CC([O-])=O)C=[NH2+]CN1CC(=O)O[C@H]1NCN(C=[NH2])CC(=O)[O]23.13316
184
6330C[NH+]=C(N)CC([O-])=OCNC(=[NH2])[CH2].O=C=OCNC(=[NH2])CC(=O)[O]21.36736
185
6344CCC(=O)NC(N)=NCCC(=O)NC(=N)NCCC(=O)NC(=[NH2])[NH]11.72798
186
6346CNC(=[NH2+])CC([O-])=OCNC(=[NH2])[CH2].O=C=OCNC(=[NH2])CC(=O)[O]32.18605
187
6358COC(=O)NC(N)=NCOC(=O)NC(=N)NCOC(=O)NC(=[NH2])[NH]21.71021
188
6360NC(=N)NC(=O)CONC(=N)NC(=O)CO[NH]C(=[NH2])NC(=O)CO12.48623
189
6385CC(C[NH3+])CC([O-])=OC[C@@H](CN)CC(=O)OC[C@@H](C[NH3])CC(=O)[O]22.62574
190
6398CCC([NH3+])CC([O-])=OCC[C@H](CC(=O)O)NCC[C@H](CC(=O)[O])[NH3]8.232232
191
6401CC[NH+](C)CC([O-])=OCN(CC)CC(=O)OC[NH](CC)CC(=O)[O]11.56161
192
6402C[NH2+]C(C)CC([O-])=OC[C@H](NC)CC(=O)OC[C@H]([NH2]C)CC(=O)[O]7.625856
193
6406[NH3+]C(CO)CC([O-])=OOC[C@@H](CC(=O)O)NOC[C@@H](CC(=O)[O])[NH3]8.050372
194
6407NCC([NH3+])CC([O-])=ON[C@H](CN)CC(=O)O[NH3][C@H](CN)CC(=O)[O]8.640539
195
6408[NH3+]CC(O)CC([O-])=ONC[C@H](CC(=O)O)O[NH3]C[C@H](CC(=O)[O])O46.86399
196
6493CC1(CC([O-])=O)C[NH2+]1C[C@@]1(CC(=O)O)CN1C[C@@]1(CC(=O)[O])C[NH2]111.85458
197
6497[NH3+]C1(CC([O-])=O)CC1OC(=O)CC1(N)CC1[O]C(=O)CC1([NH3])CC19.444906
198
6665[O-]C(=O)C[NH2+]CC#CC#CCNCC(=O)OC#CC[NH2]CC(=O)[O]9.267239
199
6684[O-]C(=O)C[NH2+]CC=OO=CCNCC(=O)OO=CC[NH2]CC(=O)[O]9.841095
200
6723C[NH+]=CNCC([O-])=OCNC=NCC(=O)OCN[CH]NCC(=O)[O]6.647155
201
6726NC=[NH+]CCC([O-])=ON[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