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Dataset S1 _XLSX_

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Dataset S1 _XLSX_ Powered By Docstoc
					Rank        ZINC code      Name         Dock score Smiles
        1   ZINC01678601   Metaraminol      -70.872 C[C@@H]([C@H](c1cccc(c1)O)O)[NH3+]
        2   ZINC00074836   Ephedrine;       -68.349 C[C@@H]([C@@H](c1ccccc1)O)[NH2+]C
        3   ZINC00119286   Norfenefrine     -68.071 c1cc(cc(c1)O)[C@H](C[NH3+])O
        4   ZINC00034159   Nordephrine;     -67.889 C[C@@H]([C@H](c1ccc(c(c1)O)O)O)[NH3+]
        5   ZINC01909090   Methyl aminolevulinate COC(=O)CCC(=O)C[NH3+]
                                            -67.597
        6   ZINC08628595   Clominorex       -67.157 c1cc(ccc1[C@H]2C[NH+]=C(O2)N)Cl
        7   ZINC00001100   Norephedrine       -66.98 C[C@@H]([C@H](c1ccccc1)O)[NH3+]
        8   ZINC01678600   Metaraminol      -66.814 C[C@H]([C@@H](c1cccc(c1)O)O)[NH3+]
        9   ZINC06021033   Amphetamine      -66.577 C[C@@H](Cc1ccccc1)[NH3+]
       10   ZINC00388198                    -66.508 c1cc(ccc1[C@H](C[NH3+])O)O
                           p-Hydroxyphenylethanolamine
       11   ZINC06036847   Amphetamine      -66.046 C[C@H](Cc1ccccc1)[NH3+]
       12   ZINC00000733   Oxedrine         -65.171 C[NH2+]C[C@H](c1ccc(cc1)O)O
       13   ZINC00113355   Phenylephrine    -64.652 C[NH2+]C[C@@H](c1cccc(c1)O)O
       14   ZINC00119283   Norfenefrine     -64.315 c1cc(cc(c1)O)[C@@H](C[NH3+])O
       15   ZINC17139897   Etoformin        -63.966 CCCC/[NH+]=C(\NCC)/[NH+]=C(N)N
       16   ZINC12859773   Metformin        -63.922 [H]/N=C(\NC(=[NH2+])N)/N(C)C
       17   ZINC19166991   Phenelzine         -63.86 c1ccc(cc1)CCN[NH3+]
       18   ZINC02015538   Tuaminoheptane -63.76 CCCCC[C@H](C)[NH3+]
       19   ZINC00033882   Dopamine         -63.614 c1cc(c(cc1CC[NH3+])O)O
       20   ZINC00039112   Oxidopamine      -63.576 c1c(c(cc(c1O)O)O)CC[NH3+]
       21   ZINC01690604   Paredrine        -63.388 C[C@@H](Cc1ccc(cc1)O)[NH3+]
       22   ZINC00001695   Metaraminol      -62.539 C[C@@H]([C@@H](c1cccc(c1)O)O)[NH3+]
       23   ZINC15880092   Suzutolon        -62.311 C[NH2+]CCc1ccccn1
       24   ZINC13588698   Aminorex         -62.183 c1ccc(cc1)[C@H]2C[NH+]=C(O2)N
       25   ZINC01482197   Tranylcypromine -61.624 c1ccc(cc1)[C@@H]2C[C@H]2[NH3+]
       26   ZINC00074838   Ephedrine        -61.287 C[C@H]([C@@H](c1ccccc1)O)[NH2+]C
       27   ZINC06021043   Methamphetamine  -61.101 C[C@@H](Cc1ccccc1)[NH2+]C
       28   ZINC00000373   Paredrine        -60.837 C[C@H](Cc1ccc(cc1)O)[NH3+]
       29   ZINC01634312   Octodrine        -60.757 CC(C)CCC[C@H](C)[NH3+]
       30   ZINC01587831   Tuaminoheptane -60.583 CCCCC[C@@H](C)[NH3+]
       31   ZINC03831304   Phendimetrazine -60.582 C[C@@H]1[C@@H](OCC[NH+]1C)c2ccccc2
       32   ZINC09209372   Glucosamine      -60.485 C([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)
       33   ZINC00113359   Boraline         -60.481 C[NH2+]C[C@H](c1cccc(c1)O)O
       34   ZINC11616540   Meglumine        -60.469 C[NH2+]C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)
       35   ZINC00074840                    -60.303 C[C@H]([C@H](c1ccccc1)O)[NH2+]C
                           (R)-2-Methylimino-1-phenylpropan-1-ol
       36   ZINC03860468   D-Glucosamine; -59.846 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O
       37   ZINC03830890   Glucosamine      -59.755 C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O
       38   ZINC03871798   Buformin         -59.609 CCCC/[NH+]=C(\N)/N=C(N)N
       39   ZINC00018079   Metaraminol      -59.524 C[C@H]([C@H](c1cccc(c1)O)O)[NH3+]
       40   ZINC16952920   Lamivudine       -59.227 c1cn(c(=O)nc1N)[C@@H]2CS[C@H](O2)CO
41   ZINC13588697   Aminorex            -59.116 c1ccc(cc1)[C@@H]2C[NH+]=C(O2)N
42   ZINC00000591   Pemoline            -58.981 c1ccc(cc1)[C@H]2C(=O)N=C(O2)N
43   ZINC00403588   Synephrine           -58.93 C[NH2+]C[C@@H](c1ccc(cc1)O)O
44   ZINC11616541   Meglumine           -58.916 C[NH2+]C[C@@H]([C@@H]([C@H]([C@H](CO)O)
45   ZINC09231861   Meglumine           -58.827 C[NH2+]C[C@@H]([C@H]([C@H]([C@H](CO)O)O)
46   ZINC00391812   (R,S)-Nicotine;     -58.595 C[NH+]1CCC[C@H]1c2cccnc2
47   ZINC01481887   Octodrine           -58.584 CC(C)CCC[C@@H](C)[NH3+]
48   ZINC00155911   dl-Methylephedrine  -58.577 C[C@H]([C@@H](c1ccccc1)O)[NH+](C)C
49   ZINC04557060   Mitoguazone         -58.509 C/C(=N\NC(=[NH2+])N)/C=N/NC(=[NH2+])N
50   ZINC00020259   Pseudoephedrine -58.485 C[C@@H]([C@H](c1ccccc1)O)[NH2+]C
51   ZINC03826943   Altinicline maleate -58.411 C[NH+]1CCC[C@H]1c2cc(cnc2)C#C
52   ZINC00034158   Nordephrine;        -58.278 C[C@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]
53   ZINC17061339   Dezaguanine         -57.872 c1c2c(c(=O)[nH]c1N)nc[nH]2
54   ZINC01699655   Guanoxyfen sulfate (USAN)c1ccc(cc1)OCCCNC(=[NH2+])N
                                        -57.704
55   ZINC00000491                        hydrochloride (JAN)
                    L-Methylephedrine-57.617 C[C@@H]([C@@H](c1ccccc1)O)[NH+](C)C
56   ZINC08466459   Levmetamfetamine    -57.528 C[C@H](Cc1ccccc1)[NH2+]C
57   ZINC01481997   Captamine            -57.45 C[NH+](C)CCS
58   ZINC01641058   Deanol               -57.39 C[NH+](C)CCO
59   ZINC08132748   Mephentermine -56.411 CC(C)(Cc1ccccc1)[NH2+]C
60   ZINC03860469   D-Glucosamine; -56.238 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)
61   ZINC03641271   DL-Cycloserine       -56.21 C1[C@@H](C(=O)NO1)[NH3+]
62   ZINC19230190   Piperazine          -55.862 C1CNCC[NH2+]1
63   ZINC00402956   Heptaminol          -55.664 C[C@@H](CCCC(C)(C)O)[NH3+]
64   ZINC05386076   Drinidene           -55.542 [H]/N=C/[C@@H]1Cc2ccccc2C1=O
65   ZINC03641270   Cycloserine         -55.487 C1[C@H](C(=O)NO1)[NH3+]
66   ZINC00004829   Spiroplatin         -55.421 C1CCC(CC1)(C[NH3+])C[NH3+]
67   ZINC05279694   Pemoline            -55.201 c1ccc(cc1)[C@@H]2C(=O)N=C(O2)N
68   ZINC00001930   Norephedrine        -55.098 C[C@H]([C@H](c1ccccc1)O)[NH3+]
69   ZINC05620508   Glucosamine         -54.923 C([C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
70   ZINC01530554   Diethanolamine -54.434 C(CO)[NH2+]CCO
71   ZINC00034157   Nordephrine         -53.761 C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]
72   ZINC00001341   Edrophonium chloride ( CC[N+](C)(C)c1cccc(c1)O
                                        -53.596
73   ZINC00001307   Dimetridazole       -53.542 Cc1ncc(n1C)[N+](=O)[O-]
74   ZINC01482094   Propylhexedrine -53.45 C[C@H](CC1CCCCC1)[NH2+]C
75   ZINC05934445   Cypenamine hydrochloride c1ccc(cc1)[C@H]2CCC[C@@H]2[NH3+]
                                        -53.209
76   ZINC02037167   Cypenamine hydrochloride c1ccc(cc1)[C@@H]2CCC[C@H]2[NH3+]
                                         -53.17
77   ZINC02004612   Diisopropanolamine  -52.786 C[C@@H](CO)[NH2+][C@@H](C)CO
78   ZINC01639567   Tranylcypromine -52.655 c1ccc(cc1)[C@H]2C[C@H]2[NH3+]
79   ZINC01542229   Lazabemide hydrochloride c1cc(ncc1Cl)C(=O)NCC[NH3+]
                                        -52.583
80   ZINC04632540   Altinicline maleate -52.573 C[NH+]1CCC[C@@H]1c2cc(cnc2)C#C
81   ZINC03870515   Migalastat hydrochloride C1[C@H]([C@H]([C@@H]([C@@H]([NH2+]1)CO)O
                                        -52.475
 82   ZINC17175068   Zalcitabine       -52.346 c1cn(c(=O)nc1N)[C@@H]2CC[C@@H](O2)CO
 83   ZINC00001580   Ipronidazole      -52.315 CC(C)c1ncc(n1C)[N+](=O)[O-]
 84   ZINC01187543   Thiamazole;       -52.267 Cn1cc[nH]c1=S
 85   ZINC03995890                     -52.017 C1[C@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O)O
                     Deoxymannojirimycin;
 86   ZINC03079364   Heptaminol        -51.809 C[C@H](CCCC(C)(C)O)[NH3+]
 87   ZINC02004613   Diisopropanolamine-51.726 C[C@H](CO)[NH2+][C@@H](C)CO
 88   ZINC00000357   Guanoxan          -51.152 c1ccc2c(c1)OC[C@@H](O2)CNC(=[NH2+])N
 89   ZINC03831051   Methacholine       -50.94 C[C@H](C[N+](C)(C)C)OC(=O)C
 90   ZINC09209371   Glucosamine       -50.727 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[N
 91   ZINC00034160   Nordephrine       -50.502 C[C@H]([C@H](c1ccc(c(c1)O)O)O)[NH3+]
 92   ZINC04658290   Thiopurine        -50.501 c1[nH]c2c(=S)[nH]cnc2n1
 93   ZINC01535336   Talsaclidine       -50.34 C#CCO[C@@H]1C[NH+]2CCC1CC2
 94   ZINC30691777   Diisopropanolamine-50.12 C[C@@H](CO)[NH2+][C@H](C)CO
 95   ZINC01636704   Migalastat hydrochloride C1[C@@H]([C@H]([C@H]([C@H]([NH2+]1)CO)O)O
                                       -50.108
 96   ZINC04577910   Pralidoxime       -50.066 C[n+]1ccccc1/C=N/[O-]
 97   ZINC04216440   Guanisoquin         -49.9 c1cc2c(cc1Br)CN(CC2)C(=[NH2+])N
 98   ZINC00001644   Mafenide          -49.856 c1cc(ccc1C[NH3+])S(=O)(=O)N
 99   ZINC03831305   Phendimetrazine -49.846 C[C@H]1[C@H](OCC[NH+]1C)c2ccccc2
100   ZINC01530962   Ornidyl           -49.657 C(C[C@](C(F)F)(C(=O)[O-])[NH3+])C[NH3+]
101   ZINC03079342   Carbachol         -49.558 C[N+](C)(C)CCOC(=O)N
102   ZINC16954379   Clominorex        -49.556 c1cc(ccc1[C@@H]2C[NH+]=C(O2)N)Cl
103   ZINC00039089   L-Adrenaline;     -49.441 C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O
104   ZINC00125006   Tolazoline        -49.424 c1ccc(cc1)CC2=[NH+]CCN2
105   ZINC04311530   Pamabrom           -49.13 Cn1c(c-2nc(nc2n(c1=O)C)Br)[O-]
106   ZINC01846308   Enloplatin        -48.928 C1COCCC1(C[NH3+])C[NH3+]
107   ZINC02041152   Cyclopentamine -48.888 C[C@H](CC1CCCC1)[NH2+]C
108   ZINC02004615   Diisopropanolamine-48.637 C[C@H](CO)[NH2+][C@H](C)CO
109   ZINC03079336   Miochol           -48.622 CC(=O)OCC[N+](C)(C)C
110   ZINC00039090   Epinephrine       -48.475 C[NH2+]C[C@H](c1ccc(c(c1)O)O)O
111   ZINC02037166                     -48.392 (USAN)
                     Cypenamine hydrochloride c1ccc(cc1)[C@H]2CCC[C@H]2[NH3+]
112   ZINC00057542   Adrenalone        -48.078 C[NH2+]CC(=O)c1ccc(c(c1)O)O
113   ZINC01482184   Temodal           -48.023 Cn1c(=O)n2cnc(c2nn1)C(=O)N
114   ZINC03594299   Debrisoquin       -47.988 c1ccc2c(c1)CCN(C2)C(=[NH2+])N
115   ZINC11680328   Fluparoxan hydrochloride c1cc2c(c(c1)F)O[C@H]3C[NH2+]C[C@H]3O2
                                       -47.879
116   ZINC03830314                     -47.773 C[C@H](C[N+](C)(C)C)OC(=O)N
                     Bethanechol chloride
117   ZINC09302211   Moroxydine          -47.5 [H]/N=C(/N)\N/C(=N\[H])/N1CCOCC1
118   ZINC04213470   Guanoxan sulfate -47.479 c1ccc2c(c1)OC[C@H](O2)CNC(=[NH2+])N
119   ZINC11679991   Nethamine         -47.431 CC[NH+](C)[C@H](C)[C@H](c1ccccc1)O
120   ZINC03870514   Migalastat hydrochloride C1[C@@H]([C@H]([C@@H]([C@@H]([NH2+]1)CO
                                       -47.392
121   ZINC12405151   Linsidomine       -47.338 c1c(on[n+]1N2CCOCC2)N
122   ZINC01854088   Milacemide hydrochloride CCCCC[NH2+]CC(=O)N
                                       -47.121
123   ZINC00001920   Phendimetrazine -47.086 C[C@@H]1[C@H](OCC[NH+]1C)c2ccccc2
124   ZINC14768667   Phenformin        -46.952 c1ccc(cc1)CC/[NH+]=C(\N)/N=C(N)N
125   ZINC04674523   Diisopropylamine -46.607 CC(C)[NH2+]C(C)C
126   ZINC02037168   hydrochloride     -46.551 c1ccc(cc1)[C@@H]2CCC[C@@H]2[NH3+]
127   ZINC19364225   Trientine         -46.528 C(CNCCNCC[NH3+])[NH3+]
128   ZINC01554392                     -46.527 CCCCCCOC(=O)CCC(=O)C[NH3+]
                     Hexaminolevulinate hydrochloride (USAN)
129   ZINC03079337   Choline           -46.498 C[N+](C)(C)CCO
130   ZINC00000083                     -46.444 C[C@@H](C[N+](C)(C)C)OC(=O)N
                     Bethanechol chloride
131   ZINC17420766   Tenathan          -45.956 CN/C(=[NH+]/C)/NCc1ccccc1
132   ZINC20075815   Tirapazamine      -45.623 c1ccc2c(c1)n(nc([n+]2=O)N)[O-]
133   ZINC04027061   Ancitabine        -44.429 c1cn2c(nc1=[NH2+])O[C@@H]3[C@H]2O[C@@H
134   ZINC19230153   Hexamine          -44.406 C1[NH+]2CN3CN1CN(C2)C3
135   ZINC01547638   Talsaclidine      -44.274 C#CCO[C@H]1C[NH+]2CCC1CC2
136   ZINC17175067   Zalcitabine        -43.89 c1cn(c(=O)nc1N)[C@@H]2CC[C@H](O2)CO
137   ZINC01532522   L-Lysine          -43.772 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+]
138   ZINC01530558   Amiloride         -43.705 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
139   ZINC04685861   Wytensin          -43.573 c1cc(c(c(c1)Cl)/C=N\NC(=[NH2+])N)Cl
140   ZINC03794714   Deoxynojirimycin -43.228 C1[C@@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O
141   ZINC02020259   Meglumine         -43.083 C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O
142   ZINC01482167   Ronidazole        -42.926 Cn1c(cnc1COC(=O)N)[N+](=O)[O-]
143   ZINC00049910   Lobendazole       -42.756 CCOC(=O)Nc1[nH]c2ccccc2n1
144   ZINC01678582   Aletamine         -42.684 C=CC[C@@H](Cc1ccccc1)[NH3+]
145   ZINC00492792   Aceclidine        -42.146 CC(=O)O[C@@H]1C[NH+]2CCC1CC2
146   ZINC11612795   Flurocitabine     -42.063 c1c(c(=[NH2+])nc2n1[C@H]3[C@@H](O2)[C@@H
147   ZINC18043251   Theophylline      -41.979 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
148   ZINC02040149   Etilefrine        -41.664 CC[NH2+]C[C@H](c1cccc(c1)O)O
149   ZINC01089661   Aceclidine        -41.366 CC(=O)O[C@H]1C[NH+]2CCC1CC2
150   ZINC00000547   Nitramisole       -40.907 c1cc(cc(c1)[N+](=O)[O-])[C@@H]2CN3CCSC3=[NH
151   ZINC00073711   Thiabendazole     -40.904 c1ccc2c(c1)[nH]c(n2)c3cscn3
152   ZINC03643826   L-Methylephedrine-40.817 C[C@H]([C@H](c1ccccc1)O)[NH+](C)C
153   ZINC03798223   Rasagiline        -40.706 C#CC[NH2+][C@@H]1CCc2c1cccc2
154   ZINC03831050   Methacholine      -40.402 C[C@@H](C[N+](C)(C)C)OC(=O)C
155   ZINC17187710   Lamivudine        -40.066 c1cn(c(=O)nc1N)[C@H]2CS[C@H](O2)CO
156   ZINC01530961   Eflornithine      -40.052 C(C[C@@](C(F)F)(C(=O)[O-])[NH3+])C[NH3+]
157   ZINC03954544   Guanazodine       -39.946 C1CCC[NH2+][C@@H](CC1)CNC(=[NH2+])N
158   ZINC01532530   Ornithine         -39.917 C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+]
159   ZINC01842501   Meglumine         -39.526 C[NH2+]C[C@H]([C@@H]([C@H]([C@H](CO)O)O)
160   ZINC03831302   Phenazopyridine -39.198 c1ccc(cc1)/N=N/c2ccc([nH+]c2N)N
161   ZINC03875041   Swainsonine       -39.129 C1C[C@H]([C@@H]2[C@@H]([C@@H](C[NH+]2C
162   ZINC11616922   Pentizidone       -39.113 C/C(=C/C(=O)C)/N[C@@H]1CONC1=O
163   ZINC03812887   Entry removed     -38.998 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
164   ZINC00001204   Clortermine        -38.744   CC(C)(Cc1ccccc1Cl)[NH3+]
165   ZINC02040587   Etilamfetamine      -38.42   CC[NH2+][C@H](C)Cc1ccccc1
166   ZINC00897308   Phendimetrazine    -38.288   C[C@H]1[C@@H](OCC[NH+]1C)c2ccccc2
167   ZINC11682480   Rolgamidine        -38.084   C[C@H]1C=C[C@H]([NH+]1CC(=O)NC(=[NH2+])N)
168   ZINC18115268   Cimetidine         -37.989   Cc1c(nc[nH]1)CSCCN/C(=N/C#N)/NC
169   ZINC01532525   L-Arginine         -37.896   C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N
170   ZINC02040148   Etilefrine         -37.742   CC[NH2+]C[C@@H](c1cccc(c1)O)O
171   ZINC04685859   Oxibendazole       -37.669   CCCOc1ccc2c(c1)[nH]/c(=N/C(=O)OC)/[nH]2
172   ZINC03873266   Mizoribine         -37.627   c1nc(c(n1[C@H]2[C@H]([C@@H]([C@@H](O2)CO
173   ZINC00113442   Metronidazole      -37.605   Cc1ncc(n1CCO)[N+](=O)[O-]
174   ZINC01532749   Arginine           -37.129   C(C[C@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N
175   ZINC06507068   Pargyline          -37.029   C[NH+](CC#C)Cc1ccccc1
176   ZINC03781686   Taribavirin        -36.872   c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
177   ZINC01538318   MyoMIBG-I 123      -36.684   c1cc(cc(c1)I)CNC(=[NH2+])N
178   ZINC05116305   Detomidine          -36.12   Cc1cccc(c1C)Cc2cnc[nH]2
179   ZINC00119480   Pilocarpine        -35.424   CC[C@@H]1[C@H](COC1=O)Cc2c[nH+]cn2C
180   ZINC05781680   Bicifadine         -35.167   Cc1ccc(cc1)[C@@]23C[C@@H]2C[NH2+]C3
181   ZINC03875912   Nithiamide         -35.139   CC(=O)Nc1ncc(s1)[N+](=O)[O-]
182   ZINC00057406   Methoxamine        -34.946   C[C@@H]([C@@H](c1cc(ccc1OC)OC)O)[NH3+]
183   ZINC11616912   Mefenidil          -34.932   Cc1c(nc([nH]1)c2ccccc2)CC#N
184   ZINC00057408   Methoxamine         -34.86   C[C@@H]([C@H](c1cc(ccc1OC)OC)O)[NH3+]
185   ZINC08614332   Guanofuracin         -34.5   c1cc(oc1/C=N\NC(=[NH2+])N)[N+](=O)[O-]
186   ZINC03798074   Acadesine          -34.303   c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
187   ZINC00001927   D-Phenylalanine;    -34.23   c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+]
188   ZINC01843047   Secnidazole        -34.128   Cc1ncc(n1C[C@H](C)O)[N+](=O)[O-]
189   ZINC17027370   Decitabine         -34.011   c1[nH+]c(nc(=O)n1[C@@H]2C[C@@H]([C@H](O2
190   ZINC04097338   Guanadrel          -33.668   C1CCC2(CC1)OC[C@H](O2)CNC(=[NH2+])N
191   ZINC00002009   Pyridostigmine     -33.663   C[n+]1cccc(c1)OC(=O)N(C)C
192   ZINC11680575   Guanoxabenz        -33.366   c1cc(c(c(c1)Cl)/C=N\NC(=[NH2+])NO)Cl
193   ZINC00001807   Nifurmerone        -33.061   c1cc(oc1C(=O)CCl)[N+](=O)[O-]
194   ZINC00006644   Talipexole         -32.977   C=CC[NH+]1CCc2c(sc(n2)N)CC1
195   ZINC00002048   Sabcomeline        -32.973   CO/N=C(\C#N)/[C@@H]1C[NH+]2CCC1CC2
196   ZINC05757981   Nifurthiazole       -32.54   c1cc(oc1c2csc(n2)NNC=O)[N+](=O)[O-]
197   ZINC13283639   Misonidazole       -32.522   COC[C@@H](Cn1ccnc1[N+](=O)[O-])O
198   ZINC01844916   Bicifadine         -32.499   Cc1ccc(cc1)[C@]23C[C@H]2C[NH2+]C3
199   ZINC00001041   Bretylium          -32.497   CC[N+](C)(C)Cc1ccccc1Br
200   ZINC13828133   Nifuroxime         -32.307   c1cc(oc1/C=N/O)[N+](=O)[O-]
H](c1cccc(c1)O)O)[NH3+]
@H](c1ccccc1)O)[NH2+]C
@H](C[NH3+])O
H](c1ccc(c(c1)O)O)O)[NH3+]

]2C[NH+]=C(O2)N)Cl
H](c1ccccc1)O)[NH3+]
H](c1cccc(c1)O)O)[NH3+]
cccc1)[NH3+]
](C[NH3+])O)O

 ](c1ccc(cc1)O)O
@H](c1cccc(c1)O)O
 @@H](C[NH3+])O
 \NCC)/[NH+]=C(N)N
 NH2+])N)/N(C)C




O)CC[NH3+]
cc(cc1)O)[NH3+]
@H](c1cccc(c1)O)O)[NH3+]

H]2C[NH+]=C(O2)N
@H]2C[C@H]2[NH3+]
H](c1ccccc1)O)[NH2+]C
 cccc1)[NH2+]C
 (cc1)O)[NH3+]


  @H](OCC[NH+]1C)c2ccccc2
  ]([C@@H]([C@@H]([C@H](O1)O)[NH3+])O)O)O
  ](c1cccc(c1)O)O
  ]([C@H]([C@H]([C@H](CO)O)O)O)O
 (c1ccccc1)O)[NH2+]C
@H]([C@@H]([C@H]([C@@H](O1)O)[NH3+])O)O)O
  ]([C@@H]([C@@H]([C@@H](O1)O)[NH3+])O)O)O
 \N)/N=C(N)N
 (c1cccc(c1)O)O)[NH3+]
N)[C@@H]2CS[C@H](O2)CO
@H]2C[NH+]=C(O2)N
H]2C(=O)N=C(O2)N
@H](c1ccc(cc1)O)O
@H]([C@@H]([C@H]([C@H](CO)O)O)O)O
@H]([C@H]([C@H]([C@H](CO)O)O)O)O
@H]1c2cccnc2
@H](C)[NH3+]
 H](c1ccccc1)O)[NH+](C)C
 H2+])N)/C=N/NC(=[NH2+])N
 H](c1ccccc1)O)[NH2+]C
@H]1c2cc(cnc2)C#C
 H](c1ccc(c(c1)O)O)O)[NH3+]
 ]c1N)nc[nH]2
CNC(=[NH2+])N
 @H](c1ccccc1)O)[NH+](C)C
 cc1)[NH2+]C




@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O)O
 O)NO1)[NH3+]

C(C)(C)O)[NH3+]
 H]1Cc2ccccc2C1=O
 NO1)[NH3+]
NH3+])C[NH3+]
@H]2C(=O)N=C(O2)N
(c1ccccc1)O)[NH3+]
 ]([C@@H]([C@H]([C@@H](O1)O)[NH3+])O)O)O

 @H](c1ccc(c(c1)O)O)O)[NH3+]


CCC1)[NH2+]C
H]2CCC[C@@H]2[NH3+]
@H]2CCC[C@H]2[NH3+]
NH2+][C@@H](C)CO
H]2C[C@H]2[NH3+]
 O)NCC[NH3+]
@@H]1c2cc(cnc2)C#C
 ]([C@@H]([C@@H]([NH2+]1)CO)O)O)O
N)[C@@H]2CC[C@@H](O2)CO
 )[N+](=O)[O-]

 ]([C@@H]([C@H]([NH2+]1)CO)O)O)O
C)(C)O)[NH3+]
H2+][C@@H](C)CO
C@@H](O2)CNC(=[NH2+])N
C)(C)C)OC(=O)C
 ]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O)O
(c1ccc(c(c1)O)O)O)[NH3+]

 1C[NH+]2CCC1CC2
 NH2+][C@H](C)CO
@H]([C@H]([C@H]([NH2+]1)CO)O)O)O

N(CC2)C(=[NH2+])N
3+])S(=O)(=O)N
 (OCC[NH+]1C)c2ccccc2
 C(=O)[O-])[NH3+])C[NH3+]

@H]2C[NH+]=C(O2)N)Cl
@H](c1ccc(c(c1)O)O)O

n(c1=O)C)Br)[O-]
H3+])C[NH3+]
CC1)[NH2+]C
H2+][C@H](C)CO

 ](c1ccc(c(c1)O)O)O
H]2CCC[C@H]2[NH3+]
 c1ccc(c(c1)O)O
(c2nn1)C(=O)N
 (C2)C(=[NH2+])N
 [C@H]3C[NH2+]C[C@H]3O2
C)(C)C)OC(=O)N
 C(=N\[H])/N1CCOCC1
C@H](O2)CNC(=[NH2+])N
 H](C)[C@H](c1ccccc1)O
@H]([C@@H]([C@@H]([NH2+]1)CO)O)O)O
 H](OCC[NH+]1C)c2ccccc2
NH+]=C(\N)/N=C(N)N

@H]2CCC[C@@H]2[NH3+]

CCC(=O)C[NH3+]

  ](C)(C)C)OC(=O)N
 )/NCc1ccccc1
c([n+]2=O)N)[O-]
H2+])O[C@@H]3[C@H]2O[C@@H]([C@H]3O)CO
 N1CN(C2)C3
C[NH+]2CCC1CC2
N)[C@@H]2CC[C@H](O2)CO
C@@H](C(=O)[O-])[NH3+]
  N)N)C(=O)NC(=[NH2+])N
 C=N\NC(=[NH2+])N)Cl
@H]([C@@H]([C@H]([NH2+]1)CO)O)O)O
@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
 =O)N)[N+](=O)[O-]
nH]c2ccccc2n1
Cc1ccccc1)[NH3+]
H]1C[NH+]2CCC1CC2
nc2n1[C@H]3[C@@H](O2)[C@@H]([C@H](O3)CO)O)F
 c1=O)C)[nH]cn2
 H](c1cccc(c1)O)O
 1C[NH+]2CCC1CC2
 (=O)[O-])[C@@H]2CN3CCSC3=[NH+]2
]c(n2)c3cscn3
 (c1ccccc1)O)[NH+](C)C
@@H]1CCc2c1cccc2
  ](C)(C)C)OC(=O)C
N)[C@H]2CS[C@H](O2)CO
 F)(C(=O)[O-])[NH3+])C[NH3+]
  @@H](CC1)CNC(=[NH2+])N
=O)[O-])[NH3+])C[NH3+]
  ]([C@@H]([C@H]([C@H](CO)O)O)O)O
  /c2ccc([nH+]c2N)N
 @H]2[C@@H]([C@@H](C[NH+]2C1)O)O)O
 /N[C@@H]1CONC1=O
 ]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N
  ](C)Cc1ccccc1
  H](OCC[NH+]1C)c2ccccc2
 @H]([NH+]1CC(=O)NC(=[NH2+])N)C
 SCCN/C(=N/C#N)/NC
 =O)[O-])[NH3+])CNC(=[NH2+])N
 @H](c1cccc(c1)O)O
 1)[nH]/c(=N/C(=O)OC)/[nH]2
 ]2[C@H]([C@@H]([C@@H](O2)CO)O)O)O)C(=O)N
 [N+](=O)[O-]
  )[O-])[NH3+])CNC(=[NH2+])N

 ]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=[NH2+])N
 C(=[NH2+])N

 @H](COC1=O)Cc2c[nH+]cn2C
@@]23C[C@@H]2C[NH2+]C3
 s1)[N+](=O)[O-]
 @H](c1cc(ccc1OC)OC)O)[NH3+]
 c2ccccc2)CC#N
 H](c1cc(ccc1OC)OC)O)[NH3+]
 NC(=[NH2+])N)[N+](=O)[O-]
  ]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
@H](C(=O)[O-])[NH3+]
@H](C)O)[N+](=O)[O-]
  )n1[C@@H]2C[C@@H]([C@H](O2)CO)O)N
 C[C@H](O2)CNC(=[NH2+])N
OC(=O)N(C)C
 C=N\NC(=[NH2+])NO)Cl
  Cl)[N+](=O)[O-]
 c2c(sc(n2)N)CC1
  [C@@H]1C[NH+]2CCC1CC2
 n2)NNC=O)[N+](=O)[O-]
 n1ccnc1[N+](=O)[O-])O
@]23C[C@H]2C[NH2+]C3

O)[N+](=O)[O-]

				
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