Upload 3 files
Browse files- clintox_test.csv +149 -0
- clintox_train.csv +0 -0
- clintox_valid.csv +149 -0
clintox_test.csv
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@@ -0,0 +1,149 @@
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1 |
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smiles,selfies,target
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2 |
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C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[C][NH1+1][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0
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3 |
+
C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O,[C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O],0
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4 |
+
C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,[C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
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5 |
+
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],0
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6 |
+
OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)C[C@@H]1O,[O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=NH1+1][C][C@H1][Ring1][#Branch1][O][C][C@@H1][Ring1][S][O],0
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7 |
+
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C],0
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8 |
+
c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1,[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C@@H1][C][NH2+1][C][C@H1][Ring1][#Branch2][C][Ring1][=Branch1],0
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9 |
+
O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1,[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0
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10 |
+
S=P(N1CC1)(N1CC1)N1CC1,[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],0
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11 |
+
O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,[O][=C][Branch1][O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring2][Ring1][C],1
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12 |
+
O=C(CCBr)N1CCN(C(=O)CCBr)CC1,[O][=C][Branch1][Ring2][C][C][Br][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][Br][C][C][Ring1][O],0
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13 |
+
Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1,[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],0
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14 |
+
O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O],0
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15 |
+
O=C([O-])CCC[NH+]1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,[O][=C][Branch1][C][O-1][C][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0
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16 |
+
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O],1
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17 |
+
O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],0
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18 |
+
O=C(c1ccc2nonc2c1)N1CCCCC1,[O][=C][Branch1][=C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],1
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19 |
+
[O-]n1ccccc1=S,[O-1][N][C][=C][C][=C][C][Ring1][=Branch1][=S],0
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20 |
+
NC(N)=[NH+]CCN1CCCCCCC1,[N][C][Branch1][C][N][=NH1+1][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],0
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21 |
+
NNc1nncc2ccccc12,[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
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22 |
+
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],0
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23 |
+
c1ccc2c(CC3=[NH+]CCN3)cccc2c1,[C][=C][C][=C][C][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][=C][C][=C][C][Ring1][N][=C][Ring1][S],0
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24 |
+
c1ccc2c(c1)CCCC2C1=[NH+]CCN1,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=NH1+1][C][C][N][Ring1][Branch1],0
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25 |
+
NC(=O)N1c2ccccc2C=Cc2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
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26 |
+
NC1=[NH+]CC2c3ccccc3Cc3ccccc3N12,[N][C][=NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C],0
|
27 |
+
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
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28 |
+
NC(N)=[NH+]CCCC(NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C[C@@H]2CCCC[C@@H]21,[N][C][Branch1][C][N][=NH1+1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][O-1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring2][Ring1][#Branch1],0
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29 |
+
O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O,[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O],0
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30 |
+
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1,[O][=C][Branch1][Ring2][C][C][S][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N],0
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31 |
+
OC1(c2ccc(Cl)cc2)c2ccccc2C2=[NH+]CCN21,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][C][N][Ring1][Branch1][Ring2][Ring1][Ring1],0
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32 |
+
O=C1O[Bi](O)Oc2ccccc21,[O][=C][O][Bi][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0
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33 |
+
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],0
|
34 |
+
O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,[O][=C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O],0
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35 |
+
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc23)CC1,[O][=C][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],0
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36 |
+
NS(=O)(=O)Cc1noc2ccccc12,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0
|
37 |
+
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],1
|
38 |
+
O=C(OC1CC2CC3C[C@H](C1)[NH+]2CC3=O)c1c[nH]c2ccccc12,[O][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0
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39 |
+
Nc1c2c([nH+]c3ccccc13)CCCC2,[N][C][=C][C][=Branch1][N][=NH1+1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],0
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40 |
+
O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring1][O][C][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],0
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41 |
+
O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,[O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
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42 |
+
OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,[O][C][C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
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43 |
+
O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][NH1+1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
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44 |
+
O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],0
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45 |
+
NC(N)=[NH+]CC1COC2(CCCCC2)O1,[N][C][Branch1][C][N][=NH1+1][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],0
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46 |
+
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,[N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S],0
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47 |
+
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,[O][=C][Branch2][Ring1][=N][/C][=C][/C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][O],1
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48 |
+
Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],0
|
49 |
+
NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring2][Ring1][C][=Branch1][C][=O][=O],0
|
50 |
+
O=C(OCc1ccccc1)c1ccccc1,[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
51 |
+
O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,[O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S+1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
52 |
+
c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1,[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],0
|
53 |
+
OCc1cc(C(O)C[NH2+]CCCCCCOCCCCc2ccccc2)ccc1O,[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O],0
|
54 |
+
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],0
|
55 |
+
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1],0
|
56 |
+
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][=C][Branch1][C][O-1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],0
|
57 |
+
NC1=[NH+]C(=O)C(c2ccccc2)O1,[N][C][=NH1+1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],0
|
58 |
+
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0
|
59 |
+
O=C(OOC(=O)c1ccccc1)c1ccccc1,[O][=C][Branch1][#C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
60 |
+
O=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],0
|
61 |
+
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],0
|
62 |
+
OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,[O][C][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
63 |
+
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0
|
64 |
+
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCC1,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],0
|
65 |
+
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],0
|
66 |
+
OC(CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0
|
67 |
+
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],0
|
68 |
+
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,[O][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
69 |
+
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+](CCc2ccc3c(c2)CCO3)C1,[N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][NH1+1][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][S],0
|
70 |
+
c1ccc([C@H]2CN3CCSC3=[NH+]2)cc1,[C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=NH1+1][Ring1][Branch2][C][=C][Ring1][=C],0
|
71 |
+
O=C(O[C@H]1C[NH+]2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,[O][=C][Branch1][=C][O][C@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
72 |
+
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CC[C@H]12)c1ccccc1,[NH3+1][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
73 |
+
Nc1ccc(/N=N/c2ccccc2)c(N)n1,[N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],0
|
74 |
+
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][C],0
|
75 |
+
O=C([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2],0
|
76 |
+
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N][C][=N][C][Ring2][Ring2][Ring2][=N][Ring2][Ring2][=Branch2],1
|
77 |
+
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Ring1][=N][C@@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],0
|
78 |
+
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2],0
|
79 |
+
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],0
|
80 |
+
OC(C[NH2+]CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,[O][C][Branch2][Ring1][=Branch2][C][NH2+1][C][C][Branch1][C][O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O],0
|
81 |
+
O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],0
|
82 |
+
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0
|
83 |
+
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],0
|
84 |
+
O=C1C([O-])=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,[O][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],0
|
85 |
+
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC[NH2+]1,[O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][C][C][C][C][NH2+1][Ring1][=Branch1],0
|
86 |
+
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C],0
|
87 |
+
O=C1O[Pt]OC(=O)C12CCC2,[O][=C][O][Pt][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][Ring1][Ring2],0
|
88 |
+
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,[O][=C][O][C][C][N][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],0
|
89 |
+
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,[O][=C][C][N][Branch1][P][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S],0
|
90 |
+
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],0
|
91 |
+
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],1
|
92 |
+
[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1,[NH2+1][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
|
93 |
+
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[O][=C][Branch2][Ring2][Ring2][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0
|
94 |
+
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],0
|
95 |
+
c1cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)ccc1C[NH+]1CCCNCC[NH2+]CCCNCC1,[C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][N][C][C][NH2+1][C][C][C][N][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][NH1+1][C][C][C][N][C][C][NH2+1][C][C][C][N][C][C][Ring1][=C],0
|
96 |
+
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,[O][=C][C][N][Branch2][Ring1][O][/N][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],0
|
97 |
+
Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1,[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][NH2+1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2],0
|
98 |
+
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],0
|
99 |
+
O=C([O-])CCNC(=O)c1ccc(N/N=C2/C=CC(=O)C(C(=O)[O-])=C2)cc1,[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][/N][=C][/C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C],0
|
100 |
+
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[N][C][=N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C],0
|
101 |
+
O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][N][C][C][C][NH1+1][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
|
102 |
+
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1
|
103 |
+
Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1,[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][NH2+1][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],0
|
104 |
+
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,[O][=C][C@H1][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
|
105 |
+
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][Ring1][=N],0
|
106 |
+
N.N.O=C(O)C1(C(=O)O)CCC1.[Pt],[N].[N].[O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1].[Pt],1
|
107 |
+
O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,[O][=C][Branch1][O][N][C][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F],0
|
108 |
+
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0
|
109 |
+
Clc1ccc(CO/N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][/C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2],0
|
110 |
+
O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,[O][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1
|
111 |
+
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][C][=C][S][C][=Ring1][Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1],0
|
112 |
+
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],0
|
113 |
+
O=C1CCCC(=O)[C-]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],[O][=C][C][C][C][C][=Branch1][C][=O][C-1][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],0
|
114 |
+
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],0
|
115 |
+
O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][O],0
|
116 |
+
Clc1ccc2nsnc2c1NC1=[NH+]CCN1,[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1],0
|
117 |
+
Brc1c(NC2=[NH+]CCN2)ccc2nccnc12,[Br][C][=C][Branch1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1],0
|
118 |
+
O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1,[O][=C][C][N][C][C][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][NH1+1][=C][Ring1][N][N][Ring1][#C],0
|
119 |
+
NC(=O)c1cn(Cc2c(F)cccc2F)nn1,[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C],0
|
120 |
+
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2],0
|
121 |
+
O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],0
|
122 |
+
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],0
|
123 |
+
C1=C/C(=C2\N=c3cnc4c(c3=N2)COCC4)NO1,[C][=C][/C][=Branch2][Ring1][=Branch1][=C][\N][=C][C][=N][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][O][C][C][Ring1][Branch2][N][O][Ring2][Ring1][C],0
|
124 |
+
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][S][Ring1][S][=Branch1][C][=O][=O],0
|
125 |
+
[NH3+][C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+1][C@@H1][C][C][C][C][N][Branch2][Ring2][Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][Cl][C][Ring2][Ring1][#Branch2],0
|
126 |
+
Oc1ncnc2[nH]ncc12,[O][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0
|
127 |
+
Nc1nc(/C(=C/CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=CCS[C@H]23)cs1,[N][C][=N][C][Branch2][Ring2][=Branch1][/C][=Branch1][Branch2][=C][/C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][=C][S][Ring2][Ring1][#Branch2],0
|
128 |
+
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],0
|
129 |
+
[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,[NH3+1][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],0
|
130 |
+
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,[O][=C][Branch2][Ring2][#Branch2][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I],0
|
131 |
+
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,[O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I],0
|
132 |
+
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],0
|
133 |
+
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],0
|
134 |
+
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],0
|
135 |
+
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[O][=C][Branch1][C][O-1][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2],0
|
136 |
+
[NH3+][C@@H]1CONC1=O,[NH3+1][C@@H1][C][O][N][C][Ring1][Branch1][=O],0
|
137 |
+
O=S(=O)([O-])O[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])OC[C@H]1O,[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch2][Ring1][P][O][C@@H1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][C@H1][Ring2][Ring1][=N][O],0
|
138 |
+
O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,[O][=C][Branch1][C][O-1][C@H1][/C][=Branch1][Ring2][=C][/C][O][O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][O],0
|
139 |
+
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12CC3CC(CC(O)(C3)C1)C2,[N][#C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],0
|
140 |
+
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,[C][/C][=C][\N][C][=Branch1][C][=O][C@H1][C][S][S][C][C][/C][=C][/C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][P][=O],0
|
141 |
+
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,[C][/C][=C][Branch1][P][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0
|
142 |
+
C/[NH+]=C1/CN([O-])C(c2ccccc2)=c2cc(Cl)ccc2=N1,[C][/NH1+1][=C][/C][N][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],0
|
143 |
+
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],0
|
144 |
+
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O],0
|
145 |
+
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O],0
|
146 |
+
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,[C][#C][C][C][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],0
|
147 |
+
C#CC[NH2+][C@@H]1CCc2ccccc21,[C][#C][C][NH2+1][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0
|
148 |
+
[H]/[NH+]=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=[NH+]/[H])cc2)cc1,[H][/NH1+1][=C][Branch1][C][\N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=NH1+1][/H][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],0
|
149 |
+
[H]/[NH+]=C(\N)C1=CC(=O)/C(=C\C=c2ccc(=C(N)[NH3+])cc2)C=C1,[H][/NH1+1][=C][Branch1][C][\N][C][=C][C][=Branch1][C][=O][/C][=Branch2][Ring1][C][=C][\C][=C][C][=C][C][=Branch1][=Branch1][=C][Branch1][C][N][NH3+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],0
|
clintox_train.csv
ADDED
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See raw diff
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clintox_valid.csv
ADDED
@@ -0,0 +1,149 @@
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1 |
+
smiles,selfies,target
|
2 |
+
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][O],0
|
3 |
+
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],0
|
4 |
+
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],0
|
5 |
+
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],0
|
6 |
+
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[C][S][C][C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],0
|
7 |
+
CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1,[C][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1
|
8 |
+
CC(C)Cn1cnc2c(N)nc3ccccc3c21,[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][Ring1][=C],0
|
9 |
+
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0
|
10 |
+
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)C[NH+]1CC2,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][NH1+1][Ring1][O][C][C][Ring2][Ring1][Ring1],0
|
11 |
+
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1,[C][C][Branch1][C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O],0
|
12 |
+
CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
|
13 |
+
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12,[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][Branch1][C][Br][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][=Branch1][C][C@H1][Ring1][=N][NH1+1][Branch1][C][C][C][Ring2][Ring1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][Ring2][Ring1][#C],0
|
14 |
+
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
|
15 |
+
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
|
16 |
+
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2],1
|
17 |
+
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],0
|
18 |
+
CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1,[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],0
|
19 |
+
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],[C][C][Branch1][C][C][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1],0
|
20 |
+
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1],0
|
21 |
+
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
|
22 |
+
CC(C)[NH2+]CCCC1(C(N)=O)c2ccccc2-c2ccccc21,[C][C][Branch1][C][C][NH2+1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
|
23 |
+
CC(C)[NH2+]CC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,[C][C][Branch1][C][C][NH2+1][C][C][C][C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][Ring1][#C],0
|
24 |
+
CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],0
|
25 |
+
CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1,[C][C][Branch1][C][C][C@@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][O][C@][Ring1][=Branch1][Branch1][C][O][C][F][C][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][O],1
|
26 |
+
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,[C][C][Branch1][C][C][/N][=C][\C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
|
27 |
+
CC(C)(C(=O)c1cccnc1)c1cccnc1,[C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0
|
28 |
+
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],0
|
29 |
+
CC(C)(C(=O)[O-])c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],0
|
30 |
+
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[NH+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],0
|
31 |
+
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],0
|
32 |
+
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][O][C][C][O],0
|
33 |
+
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],0
|
34 |
+
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,[C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],0
|
35 |
+
CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCC(=O)N2,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1],0
|
36 |
+
CC(C)(C)[NH2+]CC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2],0
|
37 |
+
CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],0
|
38 |
+
CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O],0
|
39 |
+
CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],0
|
40 |
+
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],1
|
41 |
+
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],[C][C][Branch1][C][C][Branch2][Branch1][Branch2][O][/N][=C][Branch2][Ring2][Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0
|
42 |
+
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][O][C][=C][C][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Ring1][S][=N][C][=C][Ring2][Ring1][Ring2][Ring2][Ring2][Ring1],1
|
43 |
+
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1,[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring2],0
|
44 |
+
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,[C][C][#C][C][N][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C],0
|
45 |
+
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])C[C@H]2C[C@H]1O,[C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O-1][C][C@H1][Ring1][N][C][C@H1][Ring1][#C][O],0
|
46 |
+
C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21,[C][NH2+1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
|
47 |
+
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,[C][NH2+1][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
|
48 |
+
C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,[C][NH2+1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],0
|
49 |
+
C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,[C][NH2+1][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0
|
50 |
+
C[NH2+][C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,[C][NH2+1][C@@H1][C][C][C][NH1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Ring1][N][C][Ring1][S],0
|
51 |
+
C[NH+]1CCN2c3ncccc3Cc3ccccc3C2C1,[C][NH1+1][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],0
|
52 |
+
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C\CCN1CC[NH+](C)CC1)c1ccccc1S2,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][#C][=C][\C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],0
|
53 |
+
C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1,[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0
|
54 |
+
C[NH+]1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,[C][NH1+1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],0
|
55 |
+
C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,[C][NH1+1][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2],0
|
56 |
+
C[NH+]1CCCC(CC2c3ccccc3Sc3ccccc32)C1,[C][NH1+1][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],0
|
57 |
+
C[NH+]1CCC[C@H]1c1cccnc1,[C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0
|
58 |
+
C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,[C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][P],0
|
59 |
+
C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,[C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N],0
|
60 |
+
C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1,[C][NH1+1][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0
|
61 |
+
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],0
|
62 |
+
C[NH+]1CCC(=C2c3ccccc3CCn3c(C=O)c[nH+]c32)CC1,[C][NH1+1][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring1][C][=O][=C][NH1+1][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0
|
63 |
+
C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,[C][NH1+1][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
|
64 |
+
C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,[C][NH1+1][C][C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
|
65 |
+
C[NH+]1CCC(CN2c3ccccc3Sc3ccccc32)C1,[C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2],0
|
66 |
+
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][NH1+1][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N],0
|
67 |
+
C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,[C][NH1+1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C],0
|
68 |
+
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][S],0
|
69 |
+
C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,[C][NH1+1][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring1],0
|
70 |
+
C[NH+]1[C@@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2,[C][NH1+1][C@@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],0
|
71 |
+
C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12,[C][NH1+1][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
|
72 |
+
COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],0
|
73 |
+
C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,[C][NH1+1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1],0
|
74 |
+
C[NH+](C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,[C][NH1+1][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1],0
|
75 |
+
C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,[C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
|
76 |
+
C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C],0
|
77 |
+
C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][#C][Ring1][N],0
|
78 |
+
C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][N][C][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][S][Ring1][=N],0
|
79 |
+
C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,[C][NH1+1][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],0
|
80 |
+
C[NH+](C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)[O-])cc21,[C][NH1+1][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],0
|
81 |
+
C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,[C][=C][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O-1][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][Ring2][Ring1][Branch1],0
|
82 |
+
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,[C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],0
|
83 |
+
C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,[C][N+1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],0
|
84 |
+
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,[C][N+1][Branch1][S][C][C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][S],0
|
85 |
+
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][#Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
|
86 |
+
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],0
|
87 |
+
COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N+1][Branch1][C][C][Branch2][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][=Branch1][=Branch1],0
|
88 |
+
COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Branch2][Ring1][C][C@@H1][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][N+1][Ring1][S][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring1][P][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][=Branch1][=Branch1][O][C],0
|
89 |
+
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,[C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1],0
|
90 |
+
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0
|
91 |
+
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,[C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring2][Ring1][=Branch1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1],0
|
92 |
+
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,[C][N+1][Branch1][C][C][Branch2][Ring1][P][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0
|
93 |
+
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][C][C@@][Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O],1
|
94 |
+
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CCC[C@@H]2C,[C][=C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][=C][C][C][C@@H1][Ring1][Branch2][C],0
|
95 |
+
C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1,[C][C@H1][C][NH1+1][Branch2][Ring1][=Branch2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0
|
96 |
+
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO,[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O],0
|
97 |
+
CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,[C][C][Branch1][C][C][=C][C][NH1+1][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C@@H1][Ring1][N][C],0
|
98 |
+
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],[C][C@H1][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],0
|
99 |
+
C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,[C][NH2+1][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][Branch1][C][N][=NH2+1][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O],0
|
100 |
+
C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-],[C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1],0
|
101 |
+
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1,[C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],0
|
102 |
+
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)[NH2+]CCOc1ccccc1OCC(F)(F)F,[C][C@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][Branch1][Branch1][C][C][C][O][C][C][Ring1][=C][NH2+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],0
|
103 |
+
C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,[C][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
|
104 |
+
C[C@@H](O[C@H]1OCC[NH+](Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,[C][C@@H1][Branch2][Ring2][C][O][C@H1][O][C][C][NH1+1][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],0
|
105 |
+
C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,[C][C@@H1][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],0
|
106 |
+
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH2+]C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,[C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][C][NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O],0
|
107 |
+
C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,[C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O],0
|
108 |
+
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC/[NH+]=C/N)C[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch1][S][C][C][/NH1+1][=C][/N][C][C@H1][Ring1][P][Ring1][=C],0
|
109 |
+
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[C][S][C][C][C@H1][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],0
|
110 |
+
CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]([NH3+])Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O,[C][C][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][S][S][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][N][C][Ring2][=Branch1][=Branch2][=O],0
|
111 |
+
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],0
|
112 |
+
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C,[C][C@H1][Branch1][#C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][/C][=Branch1][P][=C][/C][=C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],0
|
113 |
+
C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2[NH3+],[C][C@@][C][C][C][C][C][C@@H1][Branch1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C][C@@H1][Ring1][S][NH3+1],0
|
114 |
+
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,[C][C@][C][C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][C][Branch1][C][O][C][C][#N],0
|
115 |
+
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1],0
|
116 |
+
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,[C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][Ring1][S],0
|
117 |
+
C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C@@H1][C@@H1][C][C@@H1][Ring1][Ring1][C@@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@@][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring1][S][Ring2][Ring1][#Branch2],0
|
118 |
+
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,[C][=C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2],0
|
119 |
+
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][Branch2],0
|
120 |
+
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
|
121 |
+
C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
|
122 |
+
C[C@]12C/C(=C/[O-])C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][/C][=Branch1][Ring1][=C][/O-1][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
|
123 |
+
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],0
|
124 |
+
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],0
|
125 |
+
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
|
126 |
+
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Branch2][C][C][C@@][O][C@@H1][Ring1][Ring1][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][C@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O],0
|
127 |
+
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],0
|
128 |
+
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][N][C@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C],0
|
129 |
+
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5,[C][O][C@][C][C][C@@][Branch2][Ring1][Ring2][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring2][Ring1][Ring2][Branch1][N][C][C][NH1+1][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#C][O][Ring1][N],0
|
130 |
+
C[C@@H]1O[C@@]2(CS1)C[NH+]1CCC2CC1,[C][C@@H1][O][C@@][Branch1][Branch1][C][S][Ring1][Branch1][C][NH1+1][C][C][C][Ring1][Branch2][C][C][Ring1][=Branch1],0
|
131 |
+
C[C@@H]1CCN(C(=O)[C@H](CCC[NH+]=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)[O-])C1,[C][C@@H1][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][C],0
|
132 |
+
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,[C][O][C@H1][O][C@@H1][O][C@@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#C][C][C@@][Ring1][#C][Ring1][=Branch2][O][O][Ring1][#C],0
|
133 |
+
C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[NH+]3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,[C][=C][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][NH1+1][Ring1][=Branch1][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][P][O],0
|
134 |
+
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,[C][O][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],0
|
135 |
+
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,[C][NH2+1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][NH2+1][C][C@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O],0
|
136 |
+
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,[C][=C][C][C@@H1][C][C][C@@][C][C@H1][O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@H1][O][C@H1][Branch1][S][C][C][C@@H1][Ring1][=Branch1][O][C@H1][Ring1][O][C@H1][Ring1][=C][O][Ring1][P][C][C][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][C][C@H1][Branch1][C][O][C][N][O][C@H1][Ring1][N][C][C@H1][O][C@@H1][Branch1][O][C][C][C@@H1][Ring2][Ring2][=N][O][Ring2][Ring2][N][C][C@@H1][Branch1][C][C][C][Ring1][O][=C],1
|
137 |
+
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,[C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O],0
|
138 |
+
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)[O-],[C][C@@H1][C][/C][=C][/C][=C][/C][=C][/C][=C][/C@H1][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],0
|
139 |
+
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1,[C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N],0
|
140 |
+
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O,[C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][NH2+1][C@H1][C][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],0
|
141 |
+
CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC(O)C(C(=O)[O-])C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O,[C][C][/C][=C][/C][=C][/C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][C][C][Ring2][Branch1][#C][O],0
|
142 |
+
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-],[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C][O][C][Branch1][C][O][Branch2][=Branch1][Ring1][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Ring2][Ring2][#C][C][=Branch1][C][=O][O-1],0
|
143 |
+
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][S][S][C@@H1][C][NH2+1][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][P][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O],0
|
144 |
+
C[C@@H](CN1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1,[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][NH1+1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],0
|
145 |
+
C[C@H](OC(=O)c1ccccc1)C1=CCC23OCC[NH+](C)CC12C[C@@H](O)C12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4,[C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][O][Ring1][Branch2][C][C@@H1][Branch1][C][O][C][O][C@@][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@H1][Branch1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1][Ring1][N][C][Ring1][O],0
|
146 |
+
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,[C][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C@][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0
|
147 |
+
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][N][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][N][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][O][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],0
|
148 |
+
C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,[C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][N][C][NH1][C][Branch1][C][N][=N][C][=Branch1][C][=O][C][=Ring1][Branch2][N][Ring1][N],0
|
149 |
+
C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,[C][NH1+1][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0
|